diff --git a/.gitattributes b/.gitattributes index bed0738c7eeb449bca98b5d2f33c89a1ee56349a..230752b1eeaf43876cb4a72ac9dde5b12200d548 100644 --- a/.gitattributes +++ b/.gitattributes @@ -58,3 +58,45 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text # Video files - compressed *.mp4 filter=lfs diff=lfs merge=lfs -text *.webm filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/VSC filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc1.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc10.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc100.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc101.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc102.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc103.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc104.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc105.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc106.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc107.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc108.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc109.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc11.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc110.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc111.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc112.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc113.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc114.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc115.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc116.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc117.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc118.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc119.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc12.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc120.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc121.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc122.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc123.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc124.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc125.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc126.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc127.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc128.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc129.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc13.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc130.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc131.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc132.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc133.dat filter=lfs diff=lfs merge=lfs -text +example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc134.dat filter=lfs diff=lfs merge=lfs -text diff --git a/example/diamond/1_data_prepare/README.md b/example/diamond/1_data_prepare/README.md new file mode 100644 index 0000000000000000000000000000000000000000..dbcc47d8f990ef327f32ee3dbb86e8d2f0dd976d --- /dev/null +++ b/example/diamond/1_data_prepare/README.md @@ -0,0 +1,51 @@ +# Diamond – Step 1: Data Preparation + +Generate displaced supercell configurations, run QE DFT, transform to AO basis, +and verify band structure reconstruction. + +## Prerequisites + +1. **QE pseudopotential**: Place `C.upf` in `../pseudos/` +2. **Siesta pseudopotential**: Place `C.psml` (or appropriate file) in `../aobasis/` +3. **QE on PATH**: Source `~/scripts/tools/qe.sh` or set manually +4. **Conda environments**: `hpro` (HPRO), `deeph` (DeepH) + +## Workflow + +```bash +# 1. Create input files and directory structure +python prepare.py + +# 2. Run QE calculations (SCF + pw2bgw + bands) +python run.py + +# 3. Transform Hamiltonians to AO basis via HPRO +python reconstruct.py + +# 4. Compare QE and reconstructed band structures +python compare_bands.py +``` + +## Output + +``` +data/ + disp-01/ .. disp-50/ displaced 2×2×2 supercell SCF + reconstruction + bands/ + uc/ pristine unit cell bands + sc/ pristine 2×2×2 supercell bands + kpath.json k-path used for band calculations +band_compare_uc.png QE vs HPRO comparison for unit cell +band_compare_sc.png QE vs HPRO comparison for supercell +``` + +## Parameters (params.json) + +| Key | Description | +|-----|-------------| +| `supercell_size` | Supercell dimensions (default 2×2×2) | +| `n_displacements` | Number of displaced configs (default 50) | +| `displacement_groups` | Amplitude groups in Angstrom | +| `reconstruction.method` | `"original"` (real-space H(R)) | +| `reconstruction.nbnd` | Bands to include in reconstruction comparison | +| `cluster.run_sh` | Path to cluster submission script (null = local) | diff --git a/example/diamond/1_data_prepare/__pycache__/prepare.cpython-311.pyc b/example/diamond/1_data_prepare/__pycache__/prepare.cpython-311.pyc new file mode 100644 index 0000000000000000000000000000000000000000..9a288f98e1c9bb18a45cdd61834d18d57713c834 Binary files /dev/null and b/example/diamond/1_data_prepare/__pycache__/prepare.cpython-311.pyc differ diff --git a/example/diamond/1_data_prepare/band_compare_sc.png b/example/diamond/1_data_prepare/band_compare_sc.png new file mode 100644 index 0000000000000000000000000000000000000000..698df7b1c448cd2541e06adb85e5e89ea151124a --- /dev/null +++ b/example/diamond/1_data_prepare/band_compare_sc.png @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe48222e0013fbe99e8518fa1360e429b9e06892762c6168230aa1d393f42818 +size 434208 diff --git a/example/diamond/1_data_prepare/band_compare_uc.png b/example/diamond/1_data_prepare/band_compare_uc.png new file mode 100644 index 0000000000000000000000000000000000000000..697f945620c6800d1538313664dd18b289e46bb0 --- /dev/null +++ b/example/diamond/1_data_prepare/band_compare_uc.png @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:545090d181fce60fb83a4bacede4c5fb81065c725c5f5b31f82b9b9180b4f991 +size 178415 diff --git a/example/diamond/1_data_prepare/compare_bands.py b/example/diamond/1_data_prepare/compare_bands.py new file mode 100644 index 0000000000000000000000000000000000000000..d4d7ec2d38f310aee6bbc7c35e18af88fdb504ed --- /dev/null +++ b/example/diamond/1_data_prepare/compare_bands.py @@ -0,0 +1,186 @@ +#!/usr/bin/env python +""" +Compare QE band structure with HPRO real-space reconstruction for diamond. + +Reads: + - data/bands/kpath.json (k-path from prepare.py) + - data/bands/{uc,sc}/scf/bands.dat.gnu (QE eigenvalues from bands.x) + - data/bands/{uc,sc}/reconstruction/aohamiltonian/ (HPRO H(R)) + +Produces band comparison plots: band_compare_uc.png and band_compare_sc.png + +Usage: python compare_bands.py [params.json] +""" +import json +import os +import sys + +import numpy as np +import matplotlib +matplotlib.use('Agg') +import matplotlib.pyplot as plt +from scipy.linalg import eigh + +SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__)) + + +def load_params(path=None): + if path is None: + path = os.path.join(SCRIPT_DIR, 'params.json') + with open(path) as f: + return json.load(f) + + +def load_kpath(data_dir): + with open(os.path.join(data_dir, 'bands', 'kpath.json')) as f: + return json.load(f) + + +def parse_bands_gnu(gnu_path): + """Parse QE bands.dat.gnu: blocks separated by blank lines. + + Each block corresponds to one band; each line is 'k_dist eigenvalue'. + Returns eigs (nk, nbnd) in eV (same units as bands.x output). + """ + bands, block = [], [] + with open(gnu_path) as f: + for line in f: + line = line.strip() + if line: + block.append(float(line.split()[1])) + else: + if block: + bands.append(block) + block = [] + if block: + bands.append(block) + if not bands: + raise FileNotFoundError(f"No data found in {gnu_path}") + return np.array(bands).T # (nk, nbnd) + + +def compute_hpro_bands(aodir, kpts_all, x_arr, nbnd): + """Compute band structure from HPRO H(R) via direct Fourier transform. + + Uses load_deeph_HS + scipy.eigh for each k-point. + Hermitianizes H(k) (not H(R)) before diagonalizing. + + Returns: + eigs (nk, nbnd) eigenvalues in eV, aligned to kpts_all + """ + from HPRO.deephio import load_deeph_HS + from HPRO.constants import hartree2ev + + matH = load_deeph_HS(aodir, 'hamiltonians.h5', energy_unit=True) + matS = load_deeph_HS(aodir, 'overlaps.h5', energy_unit=False) + matS.hermitianize() # S(R) is exact, hermitianize in real space + + nk = len(kpts_all) + eigs_all = np.empty((nk, nbnd)) + + print(f" Diagonalizing at {nk} k-points...") + for ik, kpt in enumerate(kpts_all): + if ik % 50 == 0: + print(f" k-point {ik}/{nk}") + Hk = matH.r2k(kpt).toarray() + Sk = matS.r2k(kpt).toarray() + Hk = 0.5 * (Hk + Hk.conj().T) # hermitianize H(k) only + eigs_k, _ = eigh(Hk, Sk) + eigs_all[ik] = eigs_k[:nbnd] * hartree2ev + + return eigs_all + + +def plot_comparison(x, eigs_qe, eigs_hpro, x_hs, labels, title, outpath): + """Plot QE vs HPRO band structures (both pre-aligned to their own VBM).""" + fig, ax = plt.subplots(figsize=(6, 5)) + + for ib in range(eigs_qe.shape[1]): + ax.plot(x, eigs_qe[:, ib], 'b-', lw=1.2, alpha=0.8, + label='QE' if ib == 0 else '') + for ib in range(eigs_hpro.shape[1]): + ax.plot(x, eigs_hpro[:, ib], 'r--', lw=1.0, alpha=0.8, + label='HPRO' if ib == 0 else '') + + for xv in x_hs: + ax.axvline(xv, color='k', lw=0.8, ls='--') + ax.axhline(0, color='k', lw=0.5, ls=':') + + ax.set_xticks(x_hs) + ax.set_xticklabels(labels, fontsize=11) + ax.set_ylabel('Energy (eV)', fontsize=11) + ax.set_xlim(x[0], x[-1]) + emax = max(np.max(eigs_qe), np.max(eigs_hpro)) + emin = min(np.min(eigs_qe), np.min(eigs_hpro)) + ax.set_ylim(emin - 1, emax + 1) + ax.set_title(title, fontsize=11) + ax.legend(fontsize=10) + fig.tight_layout() + fig.savefig(outpath, dpi=200) + plt.close(fig) + print(f" Saved: {outpath}") + + +def main(): + params_path = sys.argv[1] if len(sys.argv) > 1 else \ + os.path.join(SCRIPT_DIR, 'params.json') + params = load_params(params_path) + + data_dir = os.path.join(SCRIPT_DIR, 'data') + kpath = load_kpath(data_dir) + + kpts_hs = np.array(kpath['kpts_hs']) + npts = kpath['npts'] + labels = kpath['labels'] + x_ref = np.array(kpath['x']) + x_hs = kpath['x_hs'] + + for cell_label in ('uc', 'sc'): + bands_dir = os.path.join(data_dir, 'bands', cell_label) + scf_dir = os.path.join(bands_dir, 'scf') + aodir = os.path.join(bands_dir, 'reconstruction', 'aohamiltonian') + + if not os.path.exists(os.path.join(aodir, 'hamiltonians.h5')): + print(f"[{cell_label}] HPRO hamiltonians.h5 not found, " + "run reconstruct.py first") + continue + + gnu = os.path.join(scf_dir, 'bands.dat.gnu') + if not os.path.exists(gnu): + print(f"[{cell_label}] bands.dat.gnu not found ({gnu}), " + "run run.py first") + continue + + print(f"\n[{cell_label}] Loading QE bands from bands.dat.gnu...") + eigs_qe = parse_bands_gnu(gnu) + # VBM: highest occupied level + n_occ = 4 if cell_label == 'uc' else 4 * 8 # 4 electrons per UC + + rec = params['reconstruction'] + nbnd_param = rec.get('nbnd_sc', rec['nbnd']) if cell_label == 'sc' else rec['nbnd'] + + print(f"[{cell_label}] Computing HPRO bands...") + kpts_all = np.array(kpath['kpts_all']) + eigs_hpro = compute_hpro_bands(aodir, kpts_all, x_ref, nbnd_param) + + # Align each source independently to its own VBM + nbnd_cmp = min(nbnd_param, eigs_qe.shape[1], eigs_hpro.shape[1]) + vbm_qe = np.max(eigs_qe[:, :n_occ]) + vbm_hpro = np.max(eigs_hpro[:, :n_occ]) + eigs_qe_al = eigs_qe[:, :nbnd_cmp] - vbm_qe + eigs_hpro_al = eigs_hpro[:, :nbnd_cmp] - vbm_hpro + + mae = np.mean(np.abs(eigs_qe_al - eigs_hpro_al)) + print(f"[{cell_label}] MAE (first {nbnd_cmp} bands, VBM-aligned) = " + f"{mae*1000:.1f} meV") + + outpath = os.path.join(SCRIPT_DIR, f'band_compare_{cell_label}.png') + title = f'Diamond {cell_label.upper()}: QE vs HPRO reconstruction' + plot_comparison(x_ref, eigs_qe_al, eigs_hpro_al, + x_hs, labels, title, outpath) + + print("\ncompare_bands.py done.") + + +if __name__ == '__main__': + main() diff --git a/example/diamond/1_data_prepare/data/bands/kpath.json b/example/diamond/1_data_prepare/data/bands/kpath.json new file mode 100644 index 0000000000000000000000000000000000000000..8c3b14d2844508036b41968996ddaaf49b6ec258 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/kpath.json @@ -0,0 +1,968 @@ +{ + "kpts_hs": [ + [ + 0.0, + 0.0, + 0.0 + ], + [ + 0.5, + 0.0, + 0.5 + ], + [ + 0.5, + 0.25, + 0.75 + ], + [ + 0.375, + 0.375, + 0.75 + ], + [ + 0.0, + 0.0, + 0.0 + ], + [ + 0.5, + 0.5, + 0.5 + ] + ], + "npts": [ + 30, + 30, + 30, + 30, + 30, + 1 + ], + "labels": [ + "G", + "X", + "W", + "K", + "G", + "L" + ], + "kpts_all": [ + [ + 0.0, + 0.0, + 0.0 + ], + [ + 0.016666666666666666, + 0.0, + 0.016666666666666666 + ], + [ + 0.03333333333333333, + 0.0, + 0.03333333333333333 + ], + [ + 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1]}, {"6 6": [9, 2]}, {"6 6": [9, 3]}, {"6 6": [9, 4]}, {"6 6": [9, 5]}, {"6 6": [9, 6]}, {"6 6": [9, 7]}, {"6 6": [9, 8]}, {"6 6": [9, 9]}, {"6 6": [9, 10]}, {"6 6": [9, 11]}, {"6 6": [9, 12]}, {"6 6": [10, 0]}, {"6 6": [10, 1]}, {"6 6": [10, 2]}, {"6 6": [10, 3]}, {"6 6": [10, 4]}, {"6 6": [10, 5]}, {"6 6": [10, 6]}, {"6 6": [10, 7]}, {"6 6": [10, 8]}, {"6 6": [10, 9]}, {"6 6": [10, 10]}, {"6 6": [10, 11]}, {"6 6": [10, 12]}, {"6 6": [11, 0]}, {"6 6": [11, 1]}, {"6 6": [11, 2]}, {"6 6": [11, 3]}, {"6 6": [11, 4]}, {"6 6": [11, 5]}, {"6 6": [11, 6]}, {"6 6": [11, 7]}, {"6 6": [11, 8]}, {"6 6": [11, 9]}, {"6 6": [11, 10]}, {"6 6": [11, 11]}, {"6 6": [11, 12]}, {"6 6": [12, 0]}, {"6 6": [12, 1]}, {"6 6": [12, 2]}, {"6 6": [12, 3]}, {"6 6": [12, 4]}, {"6 6": [12, 5]}, {"6 6": [12, 6]}, {"6 6": [12, 7]}, {"6 6": [12, 8]}, {"6 6": [12, 9]}, {"6 6": [12, 10]}, {"6 6": [12, 11]}, {"6 6": [12, 12]}] +o_component = H +energy_component = summation +max_element = -1 +statistics = False +normalizer = False +boxcox = False + +[graph] +radius = -1.0 +max_num_nbr = 0 +create_from_dft = True +if_lcmp_graph = True +separate_onsite = False +new_sp = False + +[train] +epochs = 5000 +pretrained = +resume = +train_ratio = 0.6 +val_ratio = 0.2 +test_ratio = 0.2 +early_stopping_loss = 0.0 +early_stopping_loss_epoch = [0.000000, 500] +revert_then_decay = True +revert_threshold = 30 +revert_decay_epoch = [800, 2000, 3000, 4000] +revert_decay_gamma = [0.4, 0.5, 0.5, 0.4] +clip_grad = True +clip_grad_value = 4.2 +switch_sgd = False +switch_sgd_lr = 1e-4 +switch_sgd_epoch = -1 + +[hyperparameter] +batch_size = 1 +dtype = float32 +optimizer = adam +learning_rate = 0.001 +lr_scheduler = +lr_milestones = [] +momentum = 0.9 +weight_decay = 0 +criterion = MaskMSELoss +retain_edge_fea = True +lambda_eij = 0.0 +lambda_ei = 0.1 +lambda_etot = 0.0 + +[network] +atom_fea_len = 64 +edge_fea_len = 128 +gauss_stop = 6.0 +num_l = 4 +aggr = add +distance_expansion = GaussianBasis +if_exp = True +if_multiplelinear = False +if_edge_update = True +if_lcmp = True +normalization = LayerNorm +atom_update_net = PAINN +trainable_gaussians = False +type_affine = False + diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/result.txt b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/result.txt new file mode 100644 index 0000000000000000000000000000000000000000..2b155d4aee9ed7058d36654192bc161db29c424d --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/result.txt @@ -0,0 +1,86 @@ +====== CONFIG ====== +[basic] +graph_dir=/home/apolyukhin/scripts/ml/diamond-qe/deeph-data/graph +save_dir=/home/apolyukhin/scripts/ml/diamond-qe/pristine-222/reconstruction/aohamiltonian/pred_ham_std +raw_dir=/home/apolyukhin/scripts/ml/diamond-qe/deeph-data/preprocess +dataset_name=diamond_qe +only_get_graph=False +interface=h5 +target=hamiltonian +disable_cuda=True +device=cpu +num_threads=-1 +save_to_time_folder=False +save_csv=True +tb_writer=False +seed=42 +multiprocessing=0 +orbital=[{"6 6": [0, 0]}, {"6 6": [0, 1]}, {"6 6": [0, 2]}, {"6 6": [0, 3]}, {"6 6": [0, 4]}, {"6 6": [0, 5]}, {"6 6": [0, 6]}, {"6 6": [0, 7]}, {"6 6": [0, 8]}, {"6 6": [0, 9]}, {"6 6": [0, 10]}, {"6 6": [0, 11]}, {"6 6": [0, 12]}, {"6 6": [1, 0]}, {"6 6": [1, 1]}, {"6 6": [1, 2]}, {"6 6": [1, 3]}, {"6 6": [1, 4]}, {"6 6": [1, 5]}, {"6 6": [1, 6]}, {"6 6": [1, 7]}, {"6 6": [1, 8]}, {"6 6": [1, 9]}, {"6 6": [1, 10]}, {"6 6": [1, 11]}, {"6 6": [1, 12]}, {"6 6": [2, 0]}, {"6 6": [2, 1]}, {"6 6": [2, 2]}, {"6 6": [2, 3]}, {"6 6": [2, 4]}, {"6 6": [2, 5]}, {"6 6": [2, 6]}, {"6 6": [2, 7]}, {"6 6": [2, 8]}, {"6 6": [2, 9]}, {"6 6": [2, 10]}, {"6 6": [2, 11]}, {"6 6": [2, 12]}, {"6 6": [3, 0]}, {"6 6": [3, 1]}, {"6 6": [3, 2]}, {"6 6": [3, 3]}, {"6 6": [3, 4]}, {"6 6": [3, 5]}, {"6 6": [3, 6]}, {"6 6": [3, 7]}, {"6 6": [3, 8]}, {"6 6": [3, 9]}, {"6 6": [3, 10]}, {"6 6": [3, 11]}, {"6 6": [3, 12]}, {"6 6": [4, 0]}, {"6 6": [4, 1]}, {"6 6": [4, 2]}, {"6 6": [4, 3]}, {"6 6": [4, 4]}, {"6 6": [4, 5]}, {"6 6": [4, 6]}, {"6 6": [4, 7]}, {"6 6": [4, 8]}, {"6 6": [4, 9]}, {"6 6": [4, 10]}, {"6 6": [4, 11]}, {"6 6": [4, 12]}, {"6 6": [5, 0]}, {"6 6": [5, 1]}, {"6 6": [5, 2]}, {"6 6": [5, 3]}, {"6 6": [5, 4]}, {"6 6": [5, 5]}, {"6 6": [5, 6]}, {"6 6": [5, 7]}, {"6 6": [5, 8]}, {"6 6": [5, 9]}, {"6 6": [5, 10]}, {"6 6": [5, 11]}, {"6 6": [5, 12]}, {"6 6": [6, 0]}, {"6 6": [6, 1]}, {"6 6": [6, 2]}, {"6 6": [6, 3]}, {"6 6": [6, 4]}, {"6 6": [6, 5]}, {"6 6": [6, 6]}, {"6 6": [6, 7]}, {"6 6": [6, 8]}, {"6 6": [6, 9]}, {"6 6": [6, 10]}, {"6 6": [6, 11]}, {"6 6": [6, 12]}, {"6 6": [7, 0]}, {"6 6": [7, 1]}, {"6 6": [7, 2]}, {"6 6": [7, 3]}, {"6 6": [7, 4]}, {"6 6": [7, 5]}, {"6 6": [7, 6]}, {"6 6": [7, 7]}, {"6 6": [7, 8]}, {"6 6": [7, 9]}, {"6 6": [7, 10]}, {"6 6": [7, 11]}, {"6 6": [7, 12]}, {"6 6": [8, 0]}, {"6 6": [8, 1]}, {"6 6": [8, 2]}, {"6 6": [8, 3]}, {"6 6": [8, 4]}, {"6 6": [8, 5]}, {"6 6": [8, 6]}, {"6 6": [8, 7]}, {"6 6": [8, 8]}, {"6 6": [8, 9]}, {"6 6": [8, 10]}, {"6 6": [8, 11]}, {"6 6": [8, 12]}, {"6 6": [9, 0]}, {"6 6": [9, 1]}, {"6 6": [9, 2]}, {"6 6": [9, 3]}, {"6 6": [9, 4]}, {"6 6": [9, 5]}, {"6 6": [9, 6]}, {"6 6": [9, 7]}, {"6 6": [9, 8]}, {"6 6": [9, 9]}, {"6 6": [9, 10]}, {"6 6": [9, 11]}, {"6 6": [9, 12]}, {"6 6": [10, 0]}, {"6 6": [10, 1]}, {"6 6": [10, 2]}, {"6 6": [10, 3]}, {"6 6": [10, 4]}, {"6 6": [10, 5]}, {"6 6": [10, 6]}, {"6 6": [10, 7]}, {"6 6": [10, 8]}, {"6 6": [10, 9]}, {"6 6": [10, 10]}, {"6 6": [10, 11]}, {"6 6": [10, 12]}, {"6 6": [11, 0]}, {"6 6": [11, 1]}, {"6 6": [11, 2]}, {"6 6": [11, 3]}, {"6 6": [11, 4]}, {"6 6": [11, 5]}, {"6 6": [11, 6]}, {"6 6": [11, 7]}, {"6 6": [11, 8]}, {"6 6": [11, 9]}, {"6 6": [11, 10]}, {"6 6": [11, 11]}, {"6 6": [11, 12]}, {"6 6": [12, 0]}, {"6 6": [12, 1]}, {"6 6": [12, 2]}, {"6 6": [12, 3]}, {"6 6": [12, 4]}, {"6 6": [12, 5]}, {"6 6": [12, 6]}, {"6 6": [12, 7]}, {"6 6": [12, 8]}, {"6 6": [12, 9]}, {"6 6": [12, 10]}, {"6 6": [12, 11]}, {"6 6": [12, 12]}] +o_component=H +energy_component=summation +max_element=-1 +statistics=False +normalizer=False +boxcox=False + +[graph] +radius=-1.0 +max_num_nbr=0 +create_from_dft=True +if_lcmp_graph=True +separate_onsite=False +new_sp=False + +[train] +epochs=5000 +pretrained= +resume= +train_ratio=0.6 +val_ratio=0.2 +test_ratio=0.2 +early_stopping_loss=0.0 +early_stopping_loss_epoch=[0.000000, 500] +revert_then_decay=True +revert_threshold=30 +revert_decay_epoch=[800, 2000, 3000, 4000] +revert_decay_gamma=[0.4, 0.5, 0.5, 0.4] +clip_grad=True +clip_grad_value=4.2 +switch_sgd=False +switch_sgd_lr=1e-4 +switch_sgd_epoch=-1 + +[hyperparameter] +batch_size=1 +dtype=float32 +optimizer=adam +learning_rate=0.001 +lr_scheduler= +lr_milestones=[] +momentum=0.9 +weight_decay=0 +criterion=MaskMSELoss +retain_edge_fea=True +lambda_eij=0.0 +lambda_ei=0.1 +lambda_etot=0.0 + +[network] +atom_fea_len=64 +edge_fea_len=128 +gauss_stop=6.0 +num_l=4 +aggr=add +distance_expansion=GaussianBasis +if_exp=True +if_multiplelinear=False +if_edge_update=True +if_lcmp=True +normalization=LayerNorm +atom_update_net=PAINN +trainable_gaussians=False +type_affine=False + +=> load best checkpoint (epoch 1070) +=> Atomic types: [6], spinful: False, the number of atomic types: 1. +Save processed graph to /home/apolyukhin/scripts/ml/diamond-qe/pristine-222/reconstruction/aohamiltonian/graph.pkl, cost 1.6528115272521973 seconds diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/__init__.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..87b4f1ea164f796a6735bc58242b7ced01bccef3 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/__init__.py @@ -0,0 +1,10 @@ +from .data import HData +from .model import HGNN, ExpBernsteinBasis +from .utils import print_args, Logger, MaskMSELoss, MaskMAELoss, write_ham_npz, write_ham, write_ham_h5, get_config, \ + get_inference_config, get_preprocess_config +from .graph import Collater, collate_fn, get_graph, load_orbital_types +from .kernel import DeepHKernel +from .preprocess import get_rc, OijLoad, GetEEiEij, abacus_parse, siesta_parse +from .rotate import get_rh, rotate_back, Rotate, dtype_dict + +__version__ = "0.2.2" diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/__pycache__/__init__.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..a10128effca744f74fa57cf87947211775542709 Binary files /dev/null and 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b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/data.py @@ -0,0 +1,217 @@ +import warnings +import os +import time +import tqdm + +from pymatgen.core.structure import Structure +import numpy as np +import torch +from torch_geometric.data import InMemoryDataset +from pathos.multiprocessing import ProcessingPool as Pool + +from .graph import get_graph + + +class HData(InMemoryDataset): + def __init__(self, raw_data_dir: str, graph_dir: str, interface: str, target: str, + dataset_name: str, multiprocessing: int, radius, max_num_nbr, + num_l, max_element, create_from_DFT, if_lcmp_graph, separate_onsite, new_sp, + default_dtype_torch, nums: int = None, transform=None, pre_transform=None, pre_filter=None): + """ +when interface == 'h5', +raw_data_dir +├── 00 +│ ├──rh.h5 / rdm.h5 +│ ├──rc.h5 +│ ├──element.dat +│ ├──orbital_types.dat +│ ├──site_positions.dat +│ ├──lat.dat +│ └──info.json +├── 01 +│ ├──rh.h5 / rdm.h5 +│ ├──rc.h5 +│ ├──element.dat +│ ├──orbital_types.dat +│ ├──site_positions.dat +│ ├──lat.dat +│ └──info.json +├── 02 +│ ├──rh.h5 / rdm.h5 +│ ├──rc.h5 +│ ├──element.dat +│ ├──orbital_types.dat +│ ├──site_positions.dat +│ ├──lat.dat +│ └──info.json +├── ... + """ + self.raw_data_dir = raw_data_dir + assert dataset_name.find('-') == -1, '"-" can not be included in the dataset name' + if create_from_DFT: + way_create_graph = 'FromDFT' + else: + way_create_graph = f'{radius}r{max_num_nbr}mn' + if if_lcmp_graph: + lcmp_str = f'{num_l}l' + else: + lcmp_str = 'WithoutLCMP' + if separate_onsite is True: + onsite_str = '-SeparateOnsite' + else: + onsite_str = '' + if new_sp: + new_sp_str = '-NewSP' + else: + new_sp_str = '' + if target == 'hamiltonian': + title = 'HGraph' + else: + raise ValueError('Unknown prediction target: {}'.format(target)) + graph_file_name = f'{title}-{interface}-{dataset_name}-{lcmp_str}-{way_create_graph}{onsite_str}{new_sp_str}.pkl' + self.data_file = os.path.join(graph_dir, graph_file_name) + os.makedirs(graph_dir, exist_ok=True) + self.data, self.slices = None, None + self.interface = interface + self.target = target + self.dataset_name = dataset_name + self.multiprocessing = multiprocessing + self.radius = radius + self.max_num_nbr = max_num_nbr + self.num_l = num_l + self.create_from_DFT = create_from_DFT + self.if_lcmp_graph = if_lcmp_graph + self.separate_onsite = separate_onsite + self.new_sp = new_sp + self.default_dtype_torch = default_dtype_torch + + self.nums = nums + self.transform = transform + self.pre_transform = pre_transform + self.pre_filter = pre_filter + self.__indices__ = None + self.__data_list__ = None + self._indices = None + self._data_list = None + + print(f'Graph data file: {graph_file_name}') + if os.path.exists(self.data_file): + print('Use existing graph data file') + else: + print('Process new data file......') + self.process() + begin = time.time() + try: + loaded_data = torch.load(self.data_file) + except AttributeError: + raise RuntimeError('Error in loading graph data file, try to delete it and generate the graph file with the current version of PyG') + if len(loaded_data) == 2: + warnings.warn('You are using the graph data file with an old version') + self.data, self.slices = loaded_data + self.info = { + "spinful": False, + "index_to_Z": torch.arange(max_element + 1), + "Z_to_index": torch.arange(max_element + 1), + } + elif len(loaded_data) == 3: + self.data, self.slices, tmp = loaded_data + if isinstance(tmp, dict): + self.info = tmp + print(f"Atomic types: {self.info['index_to_Z'].tolist()}") + else: + warnings.warn('You are using an old version of the graph data file') + self.info = { + "spinful": tmp, + "index_to_Z": torch.arange(max_element + 1), + "Z_to_index": torch.arange(max_element + 1), + } + print(f'Finish loading the processed {len(self)} structures (spinful: {self.info["spinful"]}, ' + f'the number of atomic types: {len(self.info["index_to_Z"])}), cost {time.time() - begin:.0f} seconds') + + def process_worker(self, folder, **kwargs): + stru_id = os.path.split(folder)[-1] + + structure = Structure(np.loadtxt(os.path.join(folder, 'lat.dat')).T, + np.loadtxt(os.path.join(folder, 'element.dat')), + np.loadtxt(os.path.join(folder, 'site_positions.dat')).T, + coords_are_cartesian=True, + to_unit_cell=False) + + cart_coords = torch.tensor(structure.cart_coords, dtype=self.default_dtype_torch) + frac_coords = torch.tensor(structure.frac_coords, dtype=self.default_dtype_torch) + numbers = torch.tensor(structure.atomic_numbers) + structure.lattice.matrix.setflags(write=True) + lattice = torch.tensor(structure.lattice.matrix, dtype=self.default_dtype_torch) + if self.target == 'E_ij': + huge_structure = True + else: + huge_structure = False + return get_graph(cart_coords, frac_coords, numbers, stru_id, r=self.radius, max_num_nbr=self.max_num_nbr, + numerical_tol=1e-8, lattice=lattice, default_dtype_torch=self.default_dtype_torch, + tb_folder=folder, interface=self.interface, num_l=self.num_l, + create_from_DFT=self.create_from_DFT, if_lcmp_graph=self.if_lcmp_graph, + separate_onsite=self.separate_onsite, + target=self.target, huge_structure=huge_structure, if_new_sp=self.new_sp, **kwargs) + + def process(self): + begin = time.time() + folder_list = [] + for root, dirs, files in os.walk(self.raw_data_dir): + if (self.interface == 'h5' and 'rc.h5' in files) or ( + self.interface == 'npz' and 'rc.npz' in files): + folder_list.append(root) + folder_list = sorted(folder_list) + folder_list = folder_list[: self.nums] + if self.dataset_name == 'graphene_450': + folder_list = folder_list[500:5000:10] + if self.dataset_name == 'graphene_1500': + folder_list = folder_list[500:5000:3] + if self.dataset_name == 'bp_bilayer': + folder_list = folder_list[:600] + assert len(folder_list) != 0, "Can not find any structure" + print('Found %d structures, have cost %d seconds' % (len(folder_list), time.time() - begin)) + + if self.multiprocessing == 0: + print(f'Use multiprocessing (nodes = num_processors x num_threads = 1 x {torch.get_num_threads()})') + data_list = [self.process_worker(folder) for folder in tqdm.tqdm(folder_list)] + else: + pool_dict = {} if self.multiprocessing < 0 else {'nodes': self.multiprocessing} + # BS (2023.06.06): + # The keyword "num_threads" in kernel.py can be used to set the torch threads. + # The multiprocessing in the "process_worker" is in contradiction with the num_threads utilized in torch. + # To avoid this conflict, I limit the number of torch threads to one, + # and recover it when finishing the process_worker. + torch_num_threads = torch.get_num_threads() + torch.set_num_threads(1) + + with Pool(**pool_dict) as pool: + nodes = pool.nodes + print(f'Use multiprocessing (nodes = num_processors x num_threads = {nodes} x {torch.get_num_threads()})') + data_list = list(tqdm.tqdm(pool.imap(self.process_worker, folder_list), total=len(folder_list))) + torch.set_num_threads(torch_num_threads) + print('Finish processing %d structures, have cost %d seconds' % (len(data_list), time.time() - begin)) + + if self.pre_filter is not None: + data_list = [d for d in data_list if self.pre_filter(d)] + if self.pre_transform is not None: + data_list = [self.pre_transform(d) for d in data_list] + + index_to_Z, Z_to_index = self.element_statistics(data_list) + spinful = data_list[0].spinful + for d in data_list: + assert spinful == d.spinful + + data, slices = self.collate(data_list) + torch.save((data, slices, dict(spinful=spinful, index_to_Z=index_to_Z, Z_to_index=Z_to_index)), self.data_file) + print('Finish saving %d structures to %s, have cost %d seconds' % ( + len(data_list), self.data_file, time.time() - begin)) + + def element_statistics(self, data_list): + index_to_Z, inverse_indices = torch.unique(data_list[0].x, sorted=True, return_inverse=True) + Z_to_index = torch.full((100,), -1, dtype=torch.int64) + Z_to_index[index_to_Z] = torch.arange(len(index_to_Z)) + + for data in data_list: + data.x = Z_to_index[data.x] + + return index_to_Z, Z_to_index diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/default.ini b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/default.ini new file mode 100644 index 0000000000000000000000000000000000000000..e64acf35a8f0df40d74648501c101bd33bc215d9 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/default.ini @@ -0,0 +1,88 @@ +[basic] +graph_dir = /your/own/path +save_dir = /your/own/path +raw_dir = /your/own/path +dataset_name = your_own_name +only_get_graph = False +;choices = ['h5', 'npz'] +interface = h5 +target = hamiltonian +disable_cuda = False +device = cuda:0 +;-1 for cpu_count(logical=False) // torch.cuda.device_count() +num_threads = -1 +save_to_time_folder = True +save_csv = False +tb_writer = True +seed = 42 +multiprocessing = 0 +orbital = [{"6 6": [0, 0]}, {"6 6": [0, 1]}, {"6 6": [0, 2]}, {"6 6": [0, 3]}, {"6 6": [0, 4]}, {"6 6": [0, 5]}, {"6 6": [0, 6]}, {"6 6": [0, 7]}, {"6 6": [0, 8]}, {"6 6": [0, 9]}, {"6 6": [0, 10]}, {"6 6": [0, 11]}, {"6 6": [0, 12]}, {"6 6": [1, 0]}, {"6 6": [1, 1]}, {"6 6": [1, 2]}, {"6 6": [1, 3]}, {"6 6": [1, 4]}, {"6 6": [1, 5]}, {"6 6": [1, 6]}, {"6 6": [1, 7]}, {"6 6": [1, 8]}, {"6 6": [1, 9]}, {"6 6": [1, 10]}, {"6 6": [1, 11]}, {"6 6": [1, 12]}, {"6 6": [2, 0]}, {"6 6": [2, 1]}, {"6 6": [2, 2]}, {"6 6": [2, 3]}, {"6 6": [2, 4]}, {"6 6": [2, 5]}, {"6 6": [2, 6]}, {"6 6": [2, 7]}, {"6 6": [2, 8]}, {"6 6": [2, 9]}, {"6 6": [2, 10]}, {"6 6": [2, 11]}, {"6 6": [2, 12]}, {"6 6": [3, 0]}, {"6 6": [3, 1]}, {"6 6": [3, 2]}, {"6 6": [3, 3]}, {"6 6": [3, 4]}, {"6 6": [3, 5]}, {"6 6": [3, 6]}, {"6 6": [3, 7]}, {"6 6": [3, 8]}, {"6 6": [3, 9]}, {"6 6": [3, 10]}, {"6 6": [3, 11]}, {"6 6": [3, 12]}, {"6 6": [4, 0]}, {"6 6": [4, 1]}, {"6 6": [4, 2]}, {"6 6": [4, 3]}, {"6 6": [4, 4]}, {"6 6": [4, 5]}, {"6 6": [4, 6]}, {"6 6": [4, 7]}, {"6 6": [4, 8]}, {"6 6": [4, 9]}, {"6 6": [4, 10]}, {"6 6": [4, 11]}, {"6 6": [4, 12]}, {"6 6": [5, 0]}, {"6 6": [5, 1]}, {"6 6": [5, 2]}, {"6 6": [5, 3]}, {"6 6": [5, 4]}, {"6 6": [5, 5]}, {"6 6": [5, 6]}, {"6 6": [5, 7]}, {"6 6": [5, 8]}, {"6 6": [5, 9]}, {"6 6": [5, 10]}, {"6 6": [5, 11]}, {"6 6": [5, 12]}, {"6 6": [6, 0]}, {"6 6": [6, 1]}, {"6 6": [6, 2]}, {"6 6": [6, 3]}, {"6 6": [6, 4]}, {"6 6": [6, 5]}, {"6 6": [6, 6]}, {"6 6": [6, 7]}, {"6 6": [6, 8]}, {"6 6": [6, 9]}, {"6 6": [6, 10]}, {"6 6": [6, 11]}, {"6 6": [6, 12]}, {"6 6": [7, 0]}, {"6 6": [7, 1]}, {"6 6": [7, 2]}, {"6 6": [7, 3]}, {"6 6": [7, 4]}, {"6 6": [7, 5]}, {"6 6": [7, 6]}, {"6 6": [7, 7]}, {"6 6": [7, 8]}, {"6 6": [7, 9]}, {"6 6": [7, 10]}, {"6 6": [7, 11]}, {"6 6": [7, 12]}, {"6 6": [8, 0]}, {"6 6": [8, 1]}, {"6 6": [8, 2]}, {"6 6": [8, 3]}, {"6 6": [8, 4]}, {"6 6": [8, 5]}, {"6 6": [8, 6]}, {"6 6": [8, 7]}, {"6 6": [8, 8]}, {"6 6": [8, 9]}, {"6 6": [8, 10]}, {"6 6": [8, 11]}, {"6 6": [8, 12]}, {"6 6": [9, 0]}, {"6 6": [9, 1]}, {"6 6": [9, 2]}, {"6 6": [9, 3]}, {"6 6": [9, 4]}, {"6 6": [9, 5]}, {"6 6": [9, 6]}, {"6 6": [9, 7]}, {"6 6": [9, 8]}, {"6 6": [9, 9]}, {"6 6": [9, 10]}, {"6 6": [9, 11]}, {"6 6": [9, 12]}, {"6 6": [10, 0]}, {"6 6": [10, 1]}, {"6 6": [10, 2]}, {"6 6": [10, 3]}, {"6 6": [10, 4]}, {"6 6": [10, 5]}, {"6 6": [10, 6]}, {"6 6": [10, 7]}, {"6 6": [10, 8]}, {"6 6": [10, 9]}, {"6 6": [10, 10]}, {"6 6": [10, 11]}, {"6 6": [10, 12]}, {"6 6": [11, 0]}, {"6 6": [11, 1]}, {"6 6": [11, 2]}, {"6 6": [11, 3]}, {"6 6": [11, 4]}, {"6 6": [11, 5]}, {"6 6": [11, 6]}, {"6 6": [11, 7]}, {"6 6": [11, 8]}, {"6 6": [11, 9]}, {"6 6": [11, 10]}, {"6 6": [11, 11]}, {"6 6": [11, 12]}, {"6 6": [12, 0]}, {"6 6": [12, 1]}, {"6 6": [12, 2]}, {"6 6": [12, 3]}, {"6 6": [12, 4]}, {"6 6": [12, 5]}, {"6 6": [12, 6]}, {"6 6": [12, 7]}, {"6 6": [12, 8]}, {"6 6": [12, 9]}, {"6 6": [12, 10]}, {"6 6": [12, 11]}, {"6 6": [12, 12]}] +O_component = H +energy_component = summation +max_element = -1 +statistics = False +normalizer = False +boxcox = False + +[graph] +radius = -1.0 +max_num_nbr = 0 +create_from_DFT = True +if_lcmp_graph = True +separate_onsite = False +new_sp = False + +[train] +epochs = 4000 +pretrained = +resume = +train_ratio = 0.6 +val_ratio = 0.2 +test_ratio = 0.2 +early_stopping_loss = 0.0 +early_stopping_loss_epoch = [0.000000, 500] +revert_then_decay = True +revert_threshold = 30 +revert_decay_epoch = [500, 2000, 3000] +revert_decay_gamma = [0.4, 0.5, 0.5] +clip_grad = True +clip_grad_value = 4.2 +switch_sgd = False +switch_sgd_lr = 1e-4 +switch_sgd_epoch = -1 + +[hyperparameter] +batch_size = 3 +dtype = float32 +;choices = ['sgd', 'sgdm', 'adam', 'lbfgs'] +optimizer = adam +;initial learning rate +learning_rate = 0.001 +;choices = ['', 'MultiStepLR', 'ReduceLROnPlateau', 'CyclicLR'] +lr_scheduler = +lr_milestones = [] +momentum = 0.9 +weight_decay = 0 +criterion = MaskMSELoss +retain_edge_fea = True +lambda_Eij = 0.0 +lambda_Ei = 0.1 +lambda_Etot = 0.0 + +[network] +atom_fea_len = 64 +edge_fea_len = 128 +gauss_stop = 6 +;The number of angular quantum numbers that spherical harmonic functions have +num_l = 5 +aggr = add +distance_expansion = GaussianBasis +if_exp = True +if_MultipleLinear = False +if_edge_update = True +if_lcmp = True +normalization = LayerNorm +;choices = ['CGConv', 'GAT', 'PAINN'] +atom_update_net = CGConv +trainable_gaussians = False +type_affine = False diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/__init__.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..483be01919b40f67f6a19fca1d4ccb89fea6f6d3 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/__init__.py @@ -0,0 +1 @@ +from .rmnet import RBF, cosine_cutoff, ShiftedSoftplus, _eps \ No newline at end of file diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/__pycache__/__init__.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..9ce40591d0dd72fc67f7aec8a7f04eac33c55330 Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/__pycache__/__init__.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/__pycache__/rmnet.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/__pycache__/rmnet.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..8d154356834f5b63a64283a400efb3aac2f0ee6f Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/__pycache__/rmnet.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/license.txt b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/license.txt new file mode 100644 index 0000000000000000000000000000000000000000..897f1c4ecc8d79948914811bce9a83ff49ae2ce5 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/license.txt @@ -0,0 +1 @@ +The code in this folder was obtained from "https://github.com/sakuraiiiii/HermNet" \ No newline at end of file diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/rmnet.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/rmnet.py new file mode 100644 index 0000000000000000000000000000000000000000..209b986e78aa5acc1160059587519745b7162563 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_HermNet/rmnet.py @@ -0,0 +1,105 @@ +import math + +import torch +from torch import nn, Tensor +import numpy as np + + +_eps = 1e-3 + +r"""Tricks: Introducing the parameter `_eps` is to avoid NaN. +In HVNet and HTNet, a subgraph will be extracted to calculate angles. +And with all the nodes still be included in the subgraph, +each hidden state in such a subgraph will contain 0 value. +In `painn`, the calculation w.r.t $r / \parallel r \parallel$ will be taken. +If just alternate $r / \parallel r \parallel$ with $r / (\parallel r \parallel + _eps)$, +NaN will still occur in during the training. +Considering the following example, +$$ +(\frac{x}{r+_eps})^\prime = \frac{r+b-\frac{x^2}{r}}{(r+b)^2} +$$ +where $r = \sqrt{x^2+y^2+z^2}$. It is obvious that NaN will occur. +Thus the solution is change the norm $r$ as $r^\prime = \sqrt(x^2+y^2+z^2+_eps)$. +Since $r$ is rotational invariant, $r^2$ is rotational invariant. +Obviously, $\sqrt(r^2 + _eps)$ is rotational invariant. +""" +class RBF(nn.Module): + r"""Radial basis function. + A modified version of feature engineering in `DimeNet`, + which is used in `PAINN`. + + Parameters + ---------- + rc : float + Cutoff radius + l : int + Parameter in feature engineering in DimeNet + """ + def __init__(self, rc: float, l: int): + super(RBF, self).__init__() + self.rc = rc + self.l = l + + def forward(self, x: Tensor): + ls = torch.arange(1, self.l + 1).float().to(x.device) + norm = torch.sqrt((x ** 2).sum(dim=-1) + _eps).unsqueeze(-1) + return torch.sin(math.pi / self.rc * norm@ls.unsqueeze(0)) / norm + + +class cosine_cutoff(nn.Module): + r"""Cutoff function in https://aip.scitation.org/doi/pdf/10.1063/1.3553717. + + Parameters + ---------- + rc : float + Cutoff radius + """ + def __init__(self, rc: float): + super(cosine_cutoff, self).__init__() + self.rc = rc + + def forward(self, x: Tensor): + norm = torch.norm(x, dim=-1, keepdim=True) + _eps + return 0.5 * (torch.cos(math.pi * norm / self.rc) + 1) + +class ShiftedSoftplus(nn.Module): + r""" + + Description + ----------- + Applies the element-wise function: + + .. math:: + \text{SSP}(x) = \frac{1}{\beta} * \log(1 + \exp(\beta * x)) - \log(\text{shift}) + + Attributes + ---------- + beta : int + :math:`\beta` value for the mathematical formulation. Default to 1. + shift : int + :math:`\text{shift}` value for the mathematical formulation. Default to 2. + """ + def __init__(self, beta=1, shift=2, threshold=20): + super(ShiftedSoftplus, self).__init__() + + self.shift = shift + self.softplus = nn.Softplus(beta=beta, threshold=threshold) + + def forward(self, inputs): + """ + + Description + ----------- + Applies the activation function. + + Parameters + ---------- + inputs : float32 tensor of shape (N, *) + * denotes any number of additional dimensions. + + Returns + ------- + float32 tensor of shape (N, *) + Result of applying the activation function to the input. + """ + return self.softplus(inputs) - np.log(float(self.shift)) diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/__init__.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..ad9dfcd9088c4fe4c6fdec95f0c1da9435e8f5aa --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/__init__.py @@ -0,0 +1,2 @@ +from .graph_norm import GraphNorm +from .diff_group_norm import DiffGroupNorm diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/__pycache__/__init__.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..28632c5ba3fd37a0352749999a1f8aab2b43cc69 Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/__pycache__/__init__.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/__pycache__/diff_group_norm.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/__pycache__/diff_group_norm.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..f6875eaec94071bf93b5e07b8f5562a144e2a297 Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/__pycache__/diff_group_norm.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/__pycache__/graph_norm.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/__pycache__/graph_norm.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..de3c2014997eb238b150686973cb6a97077a479b Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/__pycache__/graph_norm.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/diff_group_norm.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/diff_group_norm.py new file mode 100644 index 0000000000000000000000000000000000000000..f94ca5506180d8596f9778e2c438ed0013c9481d --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/diff_group_norm.py @@ -0,0 +1,109 @@ +import torch +from torch import Tensor +from torch.nn import Linear, BatchNorm1d + + +class DiffGroupNorm(torch.nn.Module): + r"""The differentiable group normalization layer from the `"Towards Deeper + Graph Neural Networks with Differentiable Group Normalization" + `_ paper, which normalizes node features + group-wise via a learnable soft cluster assignment + + .. math:: + + \mathbf{S} = \text{softmax} (\mathbf{X} \mathbf{W}) + + where :math:`\mathbf{W} \in \mathbb{R}^{F \times G}` denotes a trainable + weight matrix mapping each node into one of :math:`G` clusters. + Normalization is then performed group-wise via: + + .. math:: + + \mathbf{X}^{\prime} = \mathbf{X} + \lambda \sum_{i = 1}^G + \text{BatchNorm}(\mathbf{S}[:, i] \odot \mathbf{X}) + + Args: + in_channels (int): Size of each input sample :math:`F`. + groups (int): The number of groups :math:`G`. + lamda (float, optional): The balancing factor :math:`\lambda` between + input embeddings and normalized embeddings. (default: :obj:`0.01`) + eps (float, optional): A value added to the denominator for numerical + stability. (default: :obj:`1e-5`) + momentum (float, optional): The value used for the running mean and + running variance computation. (default: :obj:`0.1`) + affine (bool, optional): If set to :obj:`True`, this module has + learnable affine parameters :math:`\gamma` and :math:`\beta`. + (default: :obj:`True`) + track_running_stats (bool, optional): If set to :obj:`True`, this + module tracks the running mean and variance, and when set to + :obj:`False`, this module does not track such statistics and always + uses batch statistics in both training and eval modes. + (default: :obj:`True`) + """ + def __init__(self, in_channels, groups, lamda=0.01, eps=1e-5, momentum=0.1, + affine=True, track_running_stats=True): + super(DiffGroupNorm, self).__init__() + + self.in_channels = in_channels + self.groups = groups + self.lamda = lamda + + self.lin = Linear(in_channels, groups, bias=False) + self.norm = BatchNorm1d(groups * in_channels, eps, momentum, affine, + track_running_stats) + + self.reset_parameters() + + def reset_parameters(self): + self.lin.reset_parameters() + self.norm.reset_parameters() + + def forward(self, x: Tensor) -> Tensor: + """""" + F, G = self.in_channels, self.groups + + s = self.lin(x).softmax(dim=-1) # [N, G] + out = s.unsqueeze(-1) * x.unsqueeze(-2) # [N, G, F] + out = self.norm(out.view(-1, G * F)).view(-1, G, F).sum(-2) # [N, F] + + return x + self.lamda * out + + @staticmethod + def group_distance_ratio(x: Tensor, y: Tensor, eps: float = 1e-5) -> float: + r"""Measures the ratio of inter-group distance over intra-group + distance + + .. math:: + R_{\text{Group}} = \frac{\frac{1}{(C-1)^2} \sum_{i!=j} + \frac{1}{|\mathbf{X}_i||\mathbf{X}_j|} \sum_{\mathbf{x}_{iv} + \in \mathbf{X}_i } \sum_{\mathbf{x}_{jv^{\prime}} \in \mathbf{X}_j} + {\| \mathbf{x}_{iv} - \mathbf{x}_{jv^{\prime}} \|}_2 }{ + \frac{1}{C} \sum_{i} \frac{1}{{|\mathbf{X}_i|}^2} + \sum_{\mathbf{x}_{iv}, \mathbf{x}_{iv^{\prime}} \in \mathbf{X}_i } + {\| \mathbf{x}_{iv} - \mathbf{x}_{iv^{\prime}} \|}_2 } + + where :math:`\mathbf{X}_i` denotes the set of all nodes that belong to + class :math:`i`, and :math:`C` denotes the total number of classes in + :obj:`y`. + """ + num_classes = int(y.max()) + 1 + + numerator = 0. + for i in range(num_classes): + mask = y == i + dist = torch.cdist(x[mask].unsqueeze(0), x[~mask].unsqueeze(0)) + numerator += (1 / dist.numel()) * float(dist.sum()) + numerator *= 1 / (num_classes - 1)**2 + + denominator = 0. + for i in range(num_classes): + mask = y == i + dist = torch.cdist(x[mask].unsqueeze(0), x[mask].unsqueeze(0)) + denominator += (1 / dist.numel()) * float(dist.sum()) + denominator *= 1 / num_classes + + return numerator / (denominator + eps) + + def __repr__(self): + return '{}({}, groups={})'.format(self.__class__.__name__, + self.in_channels, self.groups) diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/graph_norm.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/graph_norm.py new file mode 100644 index 0000000000000000000000000000000000000000..1ee9a35f5463ae41f573f087a99d4b4242e8ab9a --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/graph_norm.py @@ -0,0 +1,60 @@ +from typing import Optional + +import torch +from torch import Tensor +from torch_scatter import scatter_mean + +from torch_geometric.nn.inits import zeros, ones + + +class GraphNorm(torch.nn.Module): + r"""Applies graph normalization over individual graphs as described in the + `"GraphNorm: A Principled Approach to Accelerating Graph Neural Network + Training" `_ paper + + .. math:: + \mathbf{x}^{\prime}_i = \frac{\mathbf{x} - \alpha \odot + \textrm{E}[\mathbf{x}]} + {\sqrt{\textrm{Var}[\mathbf{x} - \alpha \odot \textrm{E}[\mathbf{x}]] + + \epsilon}} \odot \gamma + \beta + + where :math:`\alpha` denotes parameters that learn how much information + to keep in the mean. + + Args: + in_channels (int): Size of each input sample. + eps (float, optional): A value added to the denominator for numerical + stability. (default: :obj:`1e-5`) + """ + def __init__(self, in_channels: int, eps: float = 1e-5): + super(GraphNorm, self).__init__() + + self.in_channels = in_channels + self.eps = eps + + self.weight = torch.nn.Parameter(torch.Tensor(in_channels)) + self.bias = torch.nn.Parameter(torch.Tensor(in_channels)) + self.mean_scale = torch.nn.Parameter(torch.Tensor(in_channels)) + + self.reset_parameters() + + def reset_parameters(self): + ones(self.weight) + zeros(self.bias) + ones(self.mean_scale) + + def forward(self, x: Tensor, batch: Optional[Tensor] = None) -> Tensor: + """""" + if batch is None: + batch = x.new_zeros(x.size(0), dtype=torch.long) + + batch_size = int(batch.max()) + 1 + + mean = scatter_mean(x, batch, dim=0, dim_size=batch_size)[batch] + out = x - mean * self.mean_scale + var = scatter_mean(out.pow(2), batch, dim=0, dim_size=batch_size) + std = (var + self.eps).sqrt()[batch] + return self.weight * out / std + self.bias + + def __repr__(self): + return f'{self.__class__.__name__}({self.in_channels})' diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/license.txt b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/license.txt new file mode 100644 index 0000000000000000000000000000000000000000..c404d8d688a86a04d2ed9841a71f13b29b39c0bf --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/license.txt @@ -0,0 +1,22 @@ +The code in this folder was obtained from "https://github.com/rusty1s/pytorch_geometric", which has the following license: + + +Copyright (c) 2020 Matthias Fey + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in +all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN +THE SOFTWARE. \ No newline at end of file diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__init__.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..60b7bd19f9e3d0ad28ec4c5c1a73016019be6645 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__init__.py @@ -0,0 +1 @@ +from .lattice import find_neighbors, _one_to_three, _compute_cube_index, _three_to_one diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__pycache__/__init__.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..d86e9cd6aafc3adb73ce873a23e06882d1489322 Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__pycache__/__init__.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__pycache__/lattice.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__pycache__/lattice.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..471c206252e45618c89532c650cf05cd9e1df919 Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__pycache__/lattice.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/lattice.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/lattice.py new file mode 100644 index 0000000000000000000000000000000000000000..7fe692b9e533bcaa15351b77dadf314f4b945ef3 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/lattice.py @@ -0,0 +1,71 @@ +import itertools +import numpy as np + + +# The following internal methods are used in the get_points_in_sphere method. +def _compute_cube_index(coords: np.ndarray, global_min: float, radius: float + ) -> np.ndarray: + """ + Compute the cube index from coordinates + Args: + coords: (nx3 array) atom coordinates + global_min: (float) lower boundary of coordinates + radius: (float) cutoff radius + + Returns: (nx3 array) int indices + + """ + return np.array(np.floor((coords - global_min) / radius), dtype=int) + +def _three_to_one(label3d: np.ndarray, ny: int, nz: int) -> np.ndarray: + """ + The reverse of _one_to_three + """ + return np.array(label3d[:, 0] * ny * nz + + label3d[:, 1] * nz + label3d[:, 2]).reshape((-1, 1)) + +def _one_to_three(label1d: np.ndarray, ny: int, nz: int) -> np.ndarray: + """ + Convert a 1D index array to 3D index array + + Args: + label1d: (array) 1D index array + ny: (int) number of cells in y direction + nz: (int) number of cells in z direction + + Returns: (nx3) int array of index + + """ + last = np.mod(label1d, nz) + second = np.mod((label1d - last) / nz, ny) + first = (label1d - last - second * nz) / (ny * nz) + return np.concatenate([first, second, last], axis=1) + +def find_neighbors(label: np.ndarray, nx: int, ny: int, nz: int): + """ + Given a cube index, find the neighbor cube indices + + Args: + label: (array) (n,) or (n x 3) indice array + nx: (int) number of cells in y direction + ny: (int) number of cells in y direction + nz: (int) number of cells in z direction + + Returns: neighbor cell indices + + """ + + array = [[-1, 0, 1]] * 3 + neighbor_vectors = np.array(list(itertools.product(*array)), + dtype=int) + if np.shape(label)[1] == 1: + label3d = _one_to_three(label, ny, nz) + else: + label3d = label + all_labels = label3d[:, None, :] - neighbor_vectors[None, :, :] + filtered_labels = [] + # filter out out-of-bound labels i.e., label < 0 + for labels in all_labels: + ind = (labels[:, 0] < nx) * (labels[:, 1] < ny) * (labels[:, 2] < nz) * np.all(labels > -1e-5, axis=1) + filtered_labels.append(labels[ind]) + return filtered_labels \ No newline at end of file diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/license.txt b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/license.txt new file mode 100644 index 0000000000000000000000000000000000000000..ae43d142bcc2b5f43c69db4acef48fdd4690fb41 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/license.txt @@ -0,0 +1,22 @@ +The code in this folder was obtained from "https://github.com/materialsproject/pymatgen", which has the following license: + + +The MIT License (MIT) +Copyright (c) 2011-2012 MIT & The Regents of the University of California, through Lawrence Berkeley National Laboratory + +Permission is hereby granted, free of charge, to any person obtaining a copy of +this software and associated documentation files (the "Software"), to deal in +the Software without restriction, including without limitation the rights to +use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of +the Software, and to permit persons to whom the Software is furnished to do so, +subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS +FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR +COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER +IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN +CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. \ No newline at end of file diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__init__.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..1f24e5f1ea7da6de5dc80cc6cff2a0cf7a11403a --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__init__.py @@ -0,0 +1 @@ +from .acsf import GaussianBasis diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__pycache__/__init__.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..ded86b48c0acd11887f5f5fb9369f5984355b575 Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__pycache__/__init__.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__pycache__/acsf.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__pycache__/acsf.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..6329599ed558bdb325c0aa0fd80071ca52304fcf Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__pycache__/acsf.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/acsf.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/acsf.py new file mode 100644 index 0000000000000000000000000000000000000000..9194cc403895f15e1dadfd321338ebfe968fce0e --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/acsf.py @@ -0,0 +1,50 @@ +import torch +from torch import nn + + +def gaussian_smearing(distances, offset, widths, centered=False): + if not centered: + # compute width of Gaussian functions (using an overlap of 1 STDDEV) + coeff = -0.5 / torch.pow(widths, 2) + # Use advanced indexing to compute the individual components + diff = distances[..., None] - offset + else: + # if Gaussian functions are centered, use offsets to compute widths + coeff = -0.5 / torch.pow(offset, 2) + # if Gaussian functions are centered, no offset is subtracted + diff = distances[..., None] + # compute smear distance values + gauss = torch.exp(coeff * torch.pow(diff, 2)) + return gauss + + +class GaussianBasis(nn.Module): + def __init__( + self, start=0.0, stop=5.0, n_gaussians=50, centered=False, trainable=False + ): + super(GaussianBasis, self).__init__() + # compute offset and width of Gaussian functions + offset = torch.linspace(start, stop, n_gaussians) + widths = torch.FloatTensor((offset[1] - offset[0]) * torch.ones_like(offset)) + if trainable: + self.width = nn.Parameter(widths) + self.offsets = nn.Parameter(offset) + else: + self.register_buffer("width", widths) + self.register_buffer("offsets", offset) + self.centered = centered + + def forward(self, distances): + """Compute smeared-gaussian distance values. + + Args: + distances (torch.Tensor): interatomic distance values of + (N_b x N_at x N_nbh) shape. + + Returns: + torch.Tensor: layer output of (N_b x N_at x N_nbh x N_g) shape. + + """ + return gaussian_smearing( + distances, self.offsets, self.width, centered=self.centered + ) \ No newline at end of file diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/license.txt b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/license.txt new file mode 100644 index 0000000000000000000000000000000000000000..d0a792528f90d0b88f073bbd663e795f1b548a5c --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/license.txt @@ -0,0 +1,35 @@ +The code in this folder was obtained from "https://github.com/atomistic-machine-learning/schnetpack", which has the following license: + + +COPYRIGHT + +Copyright (c) 2018 Kristof Schütt, Michael Gastegger, Pan Kessel, Kim Nicoli + +All other contributions: +Copyright (c) 2018, the respective contributors. +All rights reserved. + +Each contributor holds copyright over their respective contributions. +The project versioning (Git) records all such contribution source information. + +LICENSE + +The MIT License + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. \ No newline at end of file diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__init__.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..1dc6e2de9bea1f996abbb2f4bac19d42e6c1b2b8 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__init__.py @@ -0,0 +1 @@ +from .representations import SphericalHarmonics \ No newline at end of file diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/__init__.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..85b8b320b50491e14fcbd20f4eb35fdbf5322de0 Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/__init__.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/representations.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/representations.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..65eb06a0ba835a1c179fc9fcad5c3e58fc65a790 Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/representations.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/license.txt b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/license.txt new file mode 100644 index 0000000000000000000000000000000000000000..b1f1e8fbd2324c47b884577aa1e77d2b935bf6e8 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/license.txt @@ -0,0 +1,24 @@ +The code in this folder was obtained from "https://github.com/mariogeiger/se3cnn/", which has the following license: + + +MIT License + +Copyright (c) 2019 Mario Geiger + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. \ No newline at end of file diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/representations.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/representations.py new file mode 100644 index 0000000000000000000000000000000000000000..64952e1bda4e3cd9684a7e982b631958d9afaa64 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/representations.py @@ -0,0 +1,204 @@ +import torch +import numpy as np + + +def semifactorial(x): + """Compute the semifactorial function x!!. + + x!! = x * (x-2) * (x-4) *... + + Args: + x: positive int + Returns: + float for x!! + """ + y = 1. + for n in range(x, 1, -2): + y *= n + return y + + +def pochhammer(x, k): + """Compute the pochhammer symbol (x)_k. + + (x)_k = x * (x+1) * (x+2) *...* (x+k-1) + + Args: + x: positive int + Returns: + float for (x)_k + """ + xf = float(x) + for n in range(x+1, x+k): + xf *= n + return xf + +def lpmv(l, m, x): + """Associated Legendre function including Condon-Shortley phase. + + Args: + m: int order + l: int degree + x: float argument tensor + Returns: + tensor of x-shape + """ + m_abs = abs(m) + if m_abs > l: + return torch.zeros_like(x) + + # Compute P_m^m + yold = ((-1)**m_abs * semifactorial(2*m_abs-1)) * torch.pow(1-x*x, m_abs/2) + + # Compute P_{m+1}^m + if m_abs != l: + y = x * (2*m_abs+1) * yold + else: + y = yold + + # Compute P_{l}^m from recursion in P_{l-1}^m and P_{l-2}^m + for i in range(m_abs+2, l+1): + tmp = y + # Inplace speedup + y = ((2*i-1) / (i-m_abs)) * x * y + y -= ((i+m_abs-1)/(i-m_abs)) * yold + yold = tmp + + if m < 0: + y *= ((-1)**m / pochhammer(l+m+1, -2*m)) + + return y + +def tesseral_harmonics(l, m, theta=0., phi=0.): + """Tesseral spherical harmonic with Condon-Shortley phase. + + The Tesseral spherical harmonics are also known as the real spherical + harmonics. + + Args: + l: int for degree + m: int for order, where -l <= m < l + theta: collatitude or polar angle + phi: longitude or azimuth + Returns: + tensor of shape theta + """ + assert abs(m) <= l, "absolute value of order m must be <= degree l" + + N = np.sqrt((2*l+1) / (4*np.pi)) + leg = lpmv(l, abs(m), torch.cos(theta)) + if m == 0: + return N*leg + elif m > 0: + Y = torch.cos(m*phi) * leg + else: + Y = torch.sin(abs(m)*phi) * leg + N *= np.sqrt(2. / pochhammer(l-abs(m)+1, 2*abs(m))) + Y *= N + return Y + +class SphericalHarmonics(object): + def __init__(self): + self.leg = {} + + def clear(self): + self.leg = {} + + def negative_lpmv(self, l, m, y): + """Compute negative order coefficients""" + if m < 0: + y *= ((-1)**m / pochhammer(l+m+1, -2*m)) + return y + + def lpmv(self, l, m, x): + """Associated Legendre function including Condon-Shortley phase. + + Args: + m: int order + l: int degree + x: float argument tensor + Returns: + tensor of x-shape + """ + # Check memoized versions + m_abs = abs(m) + if (l,m) in self.leg: + return self.leg[(l,m)] + elif m_abs > l: + return None + elif l == 0: + self.leg[(l,m)] = torch.ones_like(x) + return self.leg[(l,m)] + + # Check if on boundary else recurse solution down to boundary + if m_abs == l: + # Compute P_m^m + y = (-1)**m_abs * semifactorial(2*m_abs-1) + y *= torch.pow(1-x*x, m_abs/2) + self.leg[(l,m)] = self.negative_lpmv(l, m, y) + return self.leg[(l,m)] + else: + # Recursively precompute lower degree harmonics + self.lpmv(l-1, m, x) + + # Compute P_{l}^m from recursion in P_{l-1}^m and P_{l-2}^m + # Inplace speedup + y = ((2*l-1) / (l-m_abs)) * x * self.lpmv(l-1, m_abs, x) + if l - m_abs > 1: + y -= ((l+m_abs-1)/(l-m_abs)) * self.leg[(l-2, m_abs)] + #self.leg[(l, m_abs)] = y + + if m < 0: + y = self.negative_lpmv(l, m, y) + self.leg[(l,m)] = y + + return self.leg[(l,m)] + + def get_element(self, l, m, theta, phi): + """Tesseral spherical harmonic with Condon-Shortley phase. + + The Tesseral spherical harmonics are also known as the real spherical + harmonics. + + Args: + l: int for degree + m: int for order, where -l <= m < l + theta: collatitude or polar angle + phi: longitude or azimuth + Returns: + tensor of shape theta + """ + assert abs(m) <= l, "absolute value of order m must be <= degree l" + + N = np.sqrt((2*l+1) / (4*np.pi)) + leg = self.lpmv(l, abs(m), torch.cos(theta)) + if m == 0: + return N*leg + elif m > 0: + Y = torch.cos(m*phi) * leg + else: + Y = torch.sin(abs(m)*phi) * leg + N *= np.sqrt(2. / pochhammer(l-abs(m)+1, 2*abs(m))) + Y *= N + return Y + + def get(self, l, theta, phi, refresh=True): + """Tesseral harmonic with Condon-Shortley phase. + + The Tesseral spherical harmonics are also known as the real spherical + harmonics. + + Args: + l: int for degree + theta: collatitude or polar angle + phi: longitude or azimuth + Returns: + tensor of shape [*theta.shape, 2*l+1] + """ + results = [] + if refresh: + self.clear() + for m in range(-l, l+1): + results.append(self.get_element(l, m, theta, phi)) + return torch.stack(results, -1) + diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/graph.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/graph.py new file mode 100644 index 0000000000000000000000000000000000000000..1eeb610c0c40511009172bc7b64b2b5060647a04 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/graph.py @@ -0,0 +1,934 @@ +import collections +import itertools +import os +import json +import warnings +import math + +import torch +import torch_geometric +from torch_geometric.data import Data, Batch +import numpy as np +import h5py + +from .model import get_spherical_from_cartesian, SphericalHarmonics +from .from_pymatgen import find_neighbors, _one_to_three, _compute_cube_index, _three_to_one + + +""" +The function _spherical_harmonics below is come from "https://github.com/e3nn/e3nn", which has the MIT License below + +--------------------------------------------------------------------------- +MIT License + +Euclidean neural networks (e3nn) Copyright (c) 2020, The Regents of the +University of California, through Lawrence Berkeley National Laboratory +(subject to receipt of any required approvals from the U.S. Dept. of Energy), +Ecole Polytechnique Federale de Lausanne (EPFL), Free University of Berlin +and Kostiantyn Lapchevskyi. All rights reserved. + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights to use, +copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the +Software, and to permit persons to whom the Software is furnished to do so, +subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. +""" +def _spherical_harmonics(lmax: int, x: torch.Tensor, y: torch.Tensor, z: torch.Tensor) -> torch.Tensor: + sh_0_0 = torch.ones_like(x) + if lmax == 0: + return torch.stack([ + sh_0_0, + ], dim=-1) + + sh_1_0 = x + sh_1_1 = y + sh_1_2 = z + if lmax == 1: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2 + ], dim=-1) + + sh_2_0 = math.sqrt(3.0) * x * z + sh_2_1 = math.sqrt(3.0) * x * y + y2 = y.pow(2) + x2z2 = x.pow(2) + z.pow(2) + sh_2_2 = y2 - 0.5 * x2z2 + sh_2_3 = math.sqrt(3.0) * y * z + sh_2_4 = math.sqrt(3.0) / 2.0 * (z.pow(2) - x.pow(2)) + + if lmax == 2: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4 + ], dim=-1) + + sh_3_0 = math.sqrt(5.0 / 6.0) * (sh_2_0 * z + sh_2_4 * x) + sh_3_1 = math.sqrt(5.0) * sh_2_0 * y + sh_3_2 = math.sqrt(3.0 / 8.0) * (4.0 * y2 - x2z2) * x + sh_3_3 = 0.5 * y * (2.0 * y2 - 3.0 * x2z2) + sh_3_4 = math.sqrt(3.0 / 8.0) * z * (4.0 * y2 - x2z2) + sh_3_5 = math.sqrt(5.0) * sh_2_4 * y + sh_3_6 = math.sqrt(5.0 / 6.0) * (sh_2_4 * z - sh_2_0 * x) + + if lmax == 3: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6 + ], dim=-1) + + sh_4_0 = 0.935414346693485*sh_3_0*z + 0.935414346693485*sh_3_6*x + sh_4_1 = 0.661437827766148*sh_3_0*y + 0.810092587300982*sh_3_1*z + 0.810092587300983*sh_3_5*x + sh_4_2 = -0.176776695296637*sh_3_0*z + 0.866025403784439*sh_3_1*y + 0.684653196881458*sh_3_2*z + 0.684653196881457*sh_3_4*x + 0.176776695296637*sh_3_6*x + sh_4_3 = -0.306186217847897*sh_3_1*z + 0.968245836551855*sh_3_2*y + 0.790569415042095*sh_3_3*x + 0.306186217847897*sh_3_5*x + sh_4_4 = -0.612372435695795*sh_3_2*x + sh_3_3*y - 0.612372435695795*sh_3_4*z + sh_4_5 = -0.306186217847897*sh_3_1*x + 0.790569415042096*sh_3_3*z + 0.968245836551854*sh_3_4*y - 0.306186217847897*sh_3_5*z + sh_4_6 = -0.176776695296637*sh_3_0*x - 0.684653196881457*sh_3_2*x + 0.684653196881457*sh_3_4*z + 0.866025403784439*sh_3_5*y - 0.176776695296637*sh_3_6*z + sh_4_7 = -0.810092587300982*sh_3_1*x + 0.810092587300982*sh_3_5*z + 0.661437827766148*sh_3_6*y + sh_4_8 = -0.935414346693485*sh_3_0*x + 0.935414346693486*sh_3_6*z + if lmax == 4: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8 + ], dim=-1) + + sh_5_0 = 0.948683298050513*sh_4_0*z + 0.948683298050513*sh_4_8*x + sh_5_1 = 0.6*sh_4_0*y + 0.848528137423857*sh_4_1*z + 0.848528137423858*sh_4_7*x + sh_5_2 = -0.14142135623731*sh_4_0*z + 0.8*sh_4_1*y + 0.748331477354788*sh_4_2*z + 0.748331477354788*sh_4_6*x + 0.14142135623731*sh_4_8*x + sh_5_3 = -0.244948974278318*sh_4_1*z + 0.916515138991168*sh_4_2*y + 0.648074069840786*sh_4_3*z + 0.648074069840787*sh_4_5*x + 0.244948974278318*sh_4_7*x + sh_5_4 = -0.346410161513776*sh_4_2*z + 0.979795897113272*sh_4_3*y + 0.774596669241484*sh_4_4*x + 0.346410161513776*sh_4_6*x + sh_5_5 = -0.632455532033676*sh_4_3*x + sh_4_4*y - 0.632455532033676*sh_4_5*z + sh_5_6 = -0.346410161513776*sh_4_2*x + 0.774596669241483*sh_4_4*z + 0.979795897113273*sh_4_5*y - 0.346410161513776*sh_4_6*z + sh_5_7 = -0.244948974278318*sh_4_1*x - 0.648074069840787*sh_4_3*x + 0.648074069840786*sh_4_5*z + 0.916515138991169*sh_4_6*y - 0.244948974278318*sh_4_7*z + sh_5_8 = -0.141421356237309*sh_4_0*x - 0.748331477354788*sh_4_2*x + 0.748331477354788*sh_4_6*z + 0.8*sh_4_7*y - 0.141421356237309*sh_4_8*z + sh_5_9 = -0.848528137423857*sh_4_1*x + 0.848528137423857*sh_4_7*z + 0.6*sh_4_8*y + sh_5_10 = -0.948683298050513*sh_4_0*x + 0.948683298050513*sh_4_8*z + if lmax == 5: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10 + ], dim=-1) + + sh_6_0 = 0.957427107756337*sh_5_0*z + 0.957427107756338*sh_5_10*x + sh_6_1 = 0.552770798392565*sh_5_0*y + 0.874007373475125*sh_5_1*z + 0.874007373475125*sh_5_9*x + sh_6_2 = -0.117851130197757*sh_5_0*z + 0.745355992499929*sh_5_1*y + 0.117851130197758*sh_5_10*x + 0.790569415042094*sh_5_2*z + 0.790569415042093*sh_5_8*x + sh_6_3 = -0.204124145231931*sh_5_1*z + 0.866025403784437*sh_5_2*y + 0.707106781186546*sh_5_3*z + 0.707106781186547*sh_5_7*x + 0.204124145231931*sh_5_9*x + sh_6_4 = -0.288675134594813*sh_5_2*z + 0.942809041582062*sh_5_3*y + 0.623609564462323*sh_5_4*z + 0.623609564462322*sh_5_6*x + 0.288675134594812*sh_5_8*x + sh_6_5 = -0.372677996249965*sh_5_3*z + 0.986013297183268*sh_5_4*y + 0.763762615825972*sh_5_5*x + 0.372677996249964*sh_5_7*x + sh_6_6 = -0.645497224367901*sh_5_4*x + sh_5_5*y - 0.645497224367902*sh_5_6*z + sh_6_7 = -0.372677996249964*sh_5_3*x + 0.763762615825972*sh_5_5*z + 0.986013297183269*sh_5_6*y - 0.372677996249965*sh_5_7*z + sh_6_8 = -0.288675134594813*sh_5_2*x - 0.623609564462323*sh_5_4*x + 0.623609564462323*sh_5_6*z + 0.942809041582062*sh_5_7*y - 0.288675134594812*sh_5_8*z + sh_6_9 = -0.20412414523193*sh_5_1*x - 0.707106781186546*sh_5_3*x + 0.707106781186547*sh_5_7*z + 0.866025403784438*sh_5_8*y - 0.204124145231931*sh_5_9*z + sh_6_10 = -0.117851130197757*sh_5_0*x - 0.117851130197757*sh_5_10*z - 0.790569415042094*sh_5_2*x + 0.790569415042093*sh_5_8*z + 0.745355992499929*sh_5_9*y + sh_6_11 = -0.874007373475124*sh_5_1*x + 0.552770798392566*sh_5_10*y + 0.874007373475125*sh_5_9*z + sh_6_12 = -0.957427107756337*sh_5_0*x + 0.957427107756336*sh_5_10*z + if lmax == 6: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10, + sh_6_0, sh_6_1, sh_6_2, sh_6_3, sh_6_4, sh_6_5, sh_6_6, sh_6_7, sh_6_8, sh_6_9, sh_6_10, sh_6_11, sh_6_12 + ], dim=-1) + + sh_7_0 = 0.963624111659433*sh_6_0*z + 0.963624111659432*sh_6_12*x + sh_7_1 = 0.515078753637713*sh_6_0*y + 0.892142571199771*sh_6_1*z + 0.892142571199771*sh_6_11*x + sh_7_2 = -0.101015254455221*sh_6_0*z + 0.699854212223765*sh_6_1*y + 0.82065180664829*sh_6_10*x + 0.101015254455222*sh_6_12*x + 0.82065180664829*sh_6_2*z + sh_7_3 = -0.174963553055942*sh_6_1*z + 0.174963553055941*sh_6_11*x + 0.82065180664829*sh_6_2*y + 0.749149177264394*sh_6_3*z + 0.749149177264394*sh_6_9*x + sh_7_4 = 0.247435829652697*sh_6_10*x - 0.247435829652697*sh_6_2*z + 0.903507902905251*sh_6_3*y + 0.677630927178938*sh_6_4*z + 0.677630927178938*sh_6_8*x + sh_7_5 = -0.31943828249997*sh_6_3*z + 0.95831484749991*sh_6_4*y + 0.606091526731326*sh_6_5*z + 0.606091526731326*sh_6_7*x + 0.31943828249997*sh_6_9*x + sh_7_6 = -0.391230398217976*sh_6_4*z + 0.989743318610787*sh_6_5*y + 0.755928946018454*sh_6_6*x + 0.391230398217975*sh_6_8*x + sh_7_7 = -0.654653670707977*sh_6_5*x + sh_6_6*y - 0.654653670707978*sh_6_7*z + sh_7_8 = -0.391230398217976*sh_6_4*x + 0.755928946018455*sh_6_6*z + 0.989743318610787*sh_6_7*y - 0.391230398217975*sh_6_8*z + sh_7_9 = -0.31943828249997*sh_6_3*x - 0.606091526731327*sh_6_5*x + 0.606091526731326*sh_6_7*z + 0.95831484749991*sh_6_8*y - 0.31943828249997*sh_6_9*z + sh_7_10 = -0.247435829652697*sh_6_10*z - 0.247435829652697*sh_6_2*x - 0.677630927178938*sh_6_4*x + 0.677630927178938*sh_6_8*z + 0.903507902905251*sh_6_9*y + sh_7_11 = -0.174963553055942*sh_6_1*x + 0.820651806648289*sh_6_10*y - 0.174963553055941*sh_6_11*z - 0.749149177264394*sh_6_3*x + 0.749149177264394*sh_6_9*z + sh_7_12 = -0.101015254455221*sh_6_0*x + 0.82065180664829*sh_6_10*z + 0.699854212223766*sh_6_11*y - 0.101015254455221*sh_6_12*z - 0.82065180664829*sh_6_2*x + sh_7_13 = -0.892142571199772*sh_6_1*x + 0.892142571199772*sh_6_11*z + 0.515078753637713*sh_6_12*y + sh_7_14 = -0.963624111659431*sh_6_0*x + 0.963624111659433*sh_6_12*z + if lmax == 7: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10, + sh_6_0, sh_6_1, sh_6_2, sh_6_3, sh_6_4, sh_6_5, sh_6_6, sh_6_7, sh_6_8, sh_6_9, sh_6_10, sh_6_11, sh_6_12, + sh_7_0, sh_7_1, sh_7_2, sh_7_3, sh_7_4, sh_7_5, sh_7_6, sh_7_7, sh_7_8, sh_7_9, sh_7_10, sh_7_11, sh_7_12, sh_7_13, sh_7_14 + ], dim=-1) + + sh_8_0 = 0.968245836551854*sh_7_0*z + 0.968245836551853*sh_7_14*x + sh_8_1 = 0.484122918275928*sh_7_0*y + 0.90571104663684*sh_7_1*z + 0.90571104663684*sh_7_13*x + sh_8_2 = -0.0883883476483189*sh_7_0*z + 0.661437827766148*sh_7_1*y + 0.843171097702002*sh_7_12*x + 0.088388347648318*sh_7_14*x + 0.843171097702003*sh_7_2*z + sh_8_3 = -0.153093108923948*sh_7_1*z + 0.7806247497998*sh_7_11*x + 0.153093108923949*sh_7_13*x + 0.7806247497998*sh_7_2*y + 0.780624749799799*sh_7_3*z + sh_8_4 = 0.718070330817253*sh_7_10*x + 0.21650635094611*sh_7_12*x - 0.21650635094611*sh_7_2*z + 0.866025403784439*sh_7_3*y + 0.718070330817254*sh_7_4*z + sh_8_5 = 0.279508497187474*sh_7_11*x - 0.279508497187474*sh_7_3*z + 0.927024810886958*sh_7_4*y + 0.655505530106345*sh_7_5*z + 0.655505530106344*sh_7_9*x + sh_8_6 = 0.342326598440729*sh_7_10*x - 0.342326598440729*sh_7_4*z + 0.968245836551854*sh_7_5*y + 0.592927061281572*sh_7_6*z + 0.592927061281571*sh_7_8*x + sh_8_7 = -0.405046293650492*sh_7_5*z + 0.992156741649221*sh_7_6*y + 0.75*sh_7_7*x + 0.405046293650492*sh_7_9*x + sh_8_8 = -0.661437827766148*sh_7_6*x + sh_7_7*y - 0.661437827766148*sh_7_8*z + sh_8_9 = -0.405046293650492*sh_7_5*x + 0.75*sh_7_7*z + 0.992156741649221*sh_7_8*y - 0.405046293650491*sh_7_9*z + sh_8_10 = -0.342326598440728*sh_7_10*z - 0.342326598440729*sh_7_4*x - 0.592927061281571*sh_7_6*x + 0.592927061281571*sh_7_8*z + 0.968245836551855*sh_7_9*y + sh_8_11 = 0.927024810886958*sh_7_10*y - 0.279508497187474*sh_7_11*z - 0.279508497187474*sh_7_3*x - 0.655505530106345*sh_7_5*x + 0.655505530106345*sh_7_9*z + sh_8_12 = 0.718070330817253*sh_7_10*z + 0.866025403784439*sh_7_11*y - 0.216506350946109*sh_7_12*z - 0.216506350946109*sh_7_2*x - 0.718070330817254*sh_7_4*x + sh_8_13 = -0.153093108923948*sh_7_1*x + 0.7806247497998*sh_7_11*z + 0.7806247497998*sh_7_12*y - 0.153093108923948*sh_7_13*z - 0.780624749799799*sh_7_3*x + sh_8_14 = -0.0883883476483179*sh_7_0*x + 0.843171097702002*sh_7_12*z + 0.661437827766147*sh_7_13*y - 0.088388347648319*sh_7_14*z - 0.843171097702002*sh_7_2*x + sh_8_15 = -0.90571104663684*sh_7_1*x + 0.90571104663684*sh_7_13*z + 0.484122918275927*sh_7_14*y + sh_8_16 = -0.968245836551853*sh_7_0*x + 0.968245836551855*sh_7_14*z + if lmax == 8: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10, + sh_6_0, sh_6_1, sh_6_2, sh_6_3, sh_6_4, sh_6_5, sh_6_6, sh_6_7, sh_6_8, sh_6_9, sh_6_10, sh_6_11, sh_6_12, + sh_7_0, sh_7_1, sh_7_2, sh_7_3, sh_7_4, sh_7_5, sh_7_6, sh_7_7, sh_7_8, sh_7_9, sh_7_10, sh_7_11, sh_7_12, sh_7_13, sh_7_14, + sh_8_0, sh_8_1, sh_8_2, sh_8_3, sh_8_4, sh_8_5, sh_8_6, sh_8_7, sh_8_8, sh_8_9, sh_8_10, sh_8_11, sh_8_12, sh_8_13, sh_8_14, sh_8_15, sh_8_16 + ], dim=-1) + + sh_9_0 = 0.97182531580755*sh_8_0*z + 0.971825315807551*sh_8_16*x + sh_9_1 = 0.458122847290851*sh_8_0*y + 0.916245694581702*sh_8_1*z + 0.916245694581702*sh_8_15*x + sh_9_2 = -0.078567420131839*sh_8_0*z + 0.62853936105471*sh_8_1*y + 0.86066296582387*sh_8_14*x + 0.0785674201318385*sh_8_16*x + 0.860662965823871*sh_8_2*z + sh_9_3 = -0.136082763487955*sh_8_1*z + 0.805076485899413*sh_8_13*x + 0.136082763487954*sh_8_15*x + 0.74535599249993*sh_8_2*y + 0.805076485899413*sh_8_3*z + sh_9_4 = 0.749485420179558*sh_8_12*x + 0.192450089729875*sh_8_14*x - 0.192450089729876*sh_8_2*z + 0.831479419283099*sh_8_3*y + 0.749485420179558*sh_8_4*z + sh_9_5 = 0.693888666488711*sh_8_11*x + 0.248451997499977*sh_8_13*x - 0.248451997499976*sh_8_3*z + 0.895806416477617*sh_8_4*y + 0.69388866648871*sh_8_5*z + sh_9_6 = 0.638284738504225*sh_8_10*x + 0.304290309725092*sh_8_12*x - 0.304290309725092*sh_8_4*z + 0.942809041582063*sh_8_5*y + 0.638284738504225*sh_8_6*z + sh_9_7 = 0.360041149911548*sh_8_11*x - 0.360041149911548*sh_8_5*z + 0.974996043043569*sh_8_6*y + 0.582671582316751*sh_8_7*z + 0.582671582316751*sh_8_9*x + sh_9_8 = 0.415739709641549*sh_8_10*x - 0.415739709641549*sh_8_6*z + 0.993807989999906*sh_8_7*y + 0.74535599249993*sh_8_8*x + sh_9_9 = -0.66666666666666666667*sh_8_7*x + sh_8_8*y - 0.66666666666666666667*sh_8_9*z + sh_9_10 = -0.415739709641549*sh_8_10*z - 0.415739709641549*sh_8_6*x + 0.74535599249993*sh_8_8*z + 0.993807989999906*sh_8_9*y + sh_9_11 = 0.974996043043568*sh_8_10*y - 0.360041149911547*sh_8_11*z - 0.360041149911548*sh_8_5*x - 0.582671582316751*sh_8_7*x + 0.582671582316751*sh_8_9*z + sh_9_12 = 0.638284738504225*sh_8_10*z + 0.942809041582063*sh_8_11*y - 0.304290309725092*sh_8_12*z - 0.304290309725092*sh_8_4*x - 0.638284738504225*sh_8_6*x + sh_9_13 = 0.693888666488711*sh_8_11*z + 0.895806416477617*sh_8_12*y - 0.248451997499977*sh_8_13*z - 0.248451997499977*sh_8_3*x - 0.693888666488711*sh_8_5*x + sh_9_14 = 0.749485420179558*sh_8_12*z + 0.831479419283098*sh_8_13*y - 0.192450089729875*sh_8_14*z - 0.192450089729875*sh_8_2*x - 0.749485420179558*sh_8_4*x + sh_9_15 = -0.136082763487954*sh_8_1*x + 0.805076485899413*sh_8_13*z + 0.745355992499929*sh_8_14*y - 0.136082763487955*sh_8_15*z - 0.805076485899413*sh_8_3*x + sh_9_16 = -0.0785674201318389*sh_8_0*x + 0.86066296582387*sh_8_14*z + 0.628539361054709*sh_8_15*y - 0.0785674201318387*sh_8_16*z - 0.860662965823871*sh_8_2*x + sh_9_17 = -0.9162456945817*sh_8_1*x + 0.916245694581702*sh_8_15*z + 0.458122847290851*sh_8_16*y + sh_9_18 = -0.97182531580755*sh_8_0*x + 0.97182531580755*sh_8_16*z + if lmax == 9: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10, + sh_6_0, sh_6_1, sh_6_2, sh_6_3, sh_6_4, sh_6_5, sh_6_6, sh_6_7, sh_6_8, sh_6_9, sh_6_10, sh_6_11, sh_6_12, + sh_7_0, sh_7_1, sh_7_2, sh_7_3, sh_7_4, sh_7_5, sh_7_6, sh_7_7, sh_7_8, sh_7_9, sh_7_10, sh_7_11, sh_7_12, sh_7_13, sh_7_14, + sh_8_0, sh_8_1, sh_8_2, sh_8_3, sh_8_4, sh_8_5, sh_8_6, sh_8_7, sh_8_8, sh_8_9, sh_8_10, sh_8_11, sh_8_12, sh_8_13, sh_8_14, sh_8_15, sh_8_16, + sh_9_0, sh_9_1, sh_9_2, sh_9_3, sh_9_4, sh_9_5, sh_9_6, sh_9_7, sh_9_8, sh_9_9, sh_9_10, sh_9_11, sh_9_12, sh_9_13, sh_9_14, sh_9_15, sh_9_16, sh_9_17, sh_9_18 + ], dim=-1) + + sh_10_0 = 0.974679434480897*sh_9_0*z + 0.974679434480897*sh_9_18*x + sh_10_1 = 0.435889894354067*sh_9_0*y + 0.924662100445347*sh_9_1*z + 0.924662100445347*sh_9_17*x + sh_10_2 = -0.0707106781186546*sh_9_0*z + 0.6*sh_9_1*y + 0.874642784226796*sh_9_16*x + 0.070710678118655*sh_9_18*x + 0.874642784226795*sh_9_2*z + sh_10_3 = -0.122474487139159*sh_9_1*z + 0.824621125123533*sh_9_15*x + 0.122474487139159*sh_9_17*x + 0.714142842854285*sh_9_2*y + 0.824621125123533*sh_9_3*z + sh_10_4 = 0.774596669241484*sh_9_14*x + 0.173205080756887*sh_9_16*x - 0.173205080756888*sh_9_2*z + 0.8*sh_9_3*y + 0.774596669241483*sh_9_4*z + sh_10_5 = 0.724568837309472*sh_9_13*x + 0.223606797749979*sh_9_15*x - 0.223606797749979*sh_9_3*z + 0.866025403784438*sh_9_4*y + 0.724568837309472*sh_9_5*z + sh_10_6 = 0.674536878161602*sh_9_12*x + 0.273861278752583*sh_9_14*x - 0.273861278752583*sh_9_4*z + 0.916515138991168*sh_9_5*y + 0.674536878161602*sh_9_6*z + sh_10_7 = 0.62449979983984*sh_9_11*x + 0.324037034920393*sh_9_13*x - 0.324037034920393*sh_9_5*z + 0.953939201416946*sh_9_6*y + 0.62449979983984*sh_9_7*z + sh_10_8 = 0.574456264653803*sh_9_10*x + 0.374165738677394*sh_9_12*x - 0.374165738677394*sh_9_6*z + 0.979795897113272*sh_9_7*y + 0.574456264653803*sh_9_8*z + sh_10_9 = 0.424264068711928*sh_9_11*x - 0.424264068711929*sh_9_7*z + 0.99498743710662*sh_9_8*y + 0.741619848709567*sh_9_9*x + sh_10_10 = -0.670820393249937*sh_9_10*z - 0.670820393249937*sh_9_8*x + sh_9_9*y + sh_10_11 = 0.99498743710662*sh_9_10*y - 0.424264068711929*sh_9_11*z - 0.424264068711929*sh_9_7*x + 0.741619848709567*sh_9_9*z + sh_10_12 = 0.574456264653803*sh_9_10*z + 0.979795897113272*sh_9_11*y - 0.374165738677395*sh_9_12*z - 0.374165738677394*sh_9_6*x - 0.574456264653803*sh_9_8*x + sh_10_13 = 0.62449979983984*sh_9_11*z + 0.953939201416946*sh_9_12*y - 0.324037034920393*sh_9_13*z - 0.324037034920393*sh_9_5*x - 0.62449979983984*sh_9_7*x + sh_10_14 = 0.674536878161602*sh_9_12*z + 0.916515138991168*sh_9_13*y - 0.273861278752583*sh_9_14*z - 0.273861278752583*sh_9_4*x - 0.674536878161603*sh_9_6*x + sh_10_15 = 0.724568837309472*sh_9_13*z + 0.866025403784439*sh_9_14*y - 0.223606797749979*sh_9_15*z - 0.223606797749979*sh_9_3*x - 0.724568837309472*sh_9_5*x + sh_10_16 = 0.774596669241484*sh_9_14*z + 0.8*sh_9_15*y - 0.173205080756888*sh_9_16*z - 0.173205080756887*sh_9_2*x - 0.774596669241484*sh_9_4*x + sh_10_17 = -0.12247448713916*sh_9_1*x + 0.824621125123532*sh_9_15*z + 0.714142842854285*sh_9_16*y - 0.122474487139158*sh_9_17*z - 0.824621125123533*sh_9_3*x + sh_10_18 = -0.0707106781186548*sh_9_0*x + 0.874642784226796*sh_9_16*z + 0.6*sh_9_17*y - 0.0707106781186546*sh_9_18*z - 0.874642784226796*sh_9_2*x + sh_10_19 = -0.924662100445348*sh_9_1*x + 0.924662100445347*sh_9_17*z + 0.435889894354068*sh_9_18*y + sh_10_20 = -0.974679434480898*sh_9_0*x + 0.974679434480896*sh_9_18*z + if lmax == 10: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10, + sh_6_0, sh_6_1, sh_6_2, sh_6_3, sh_6_4, sh_6_5, sh_6_6, sh_6_7, sh_6_8, sh_6_9, sh_6_10, sh_6_11, sh_6_12, + sh_7_0, sh_7_1, sh_7_2, sh_7_3, sh_7_4, sh_7_5, sh_7_6, sh_7_7, sh_7_8, sh_7_9, sh_7_10, sh_7_11, sh_7_12, sh_7_13, sh_7_14, + sh_8_0, sh_8_1, sh_8_2, sh_8_3, sh_8_4, sh_8_5, sh_8_6, sh_8_7, sh_8_8, sh_8_9, sh_8_10, sh_8_11, sh_8_12, sh_8_13, sh_8_14, sh_8_15, sh_8_16, + sh_9_0, sh_9_1, sh_9_2, sh_9_3, sh_9_4, sh_9_5, sh_9_6, sh_9_7, sh_9_8, sh_9_9, sh_9_10, sh_9_11, sh_9_12, sh_9_13, sh_9_14, sh_9_15, sh_9_16, sh_9_17, sh_9_18, + sh_10_0, sh_10_1, sh_10_2, sh_10_3, sh_10_4, sh_10_5, sh_10_6, sh_10_7, sh_10_8, sh_10_9, sh_10_10, sh_10_11, sh_10_12, sh_10_13, sh_10_14, sh_10_15, sh_10_16, sh_10_17, sh_10_18, sh_10_19, sh_10_20 + ], dim=-1) + + sh_11_0 = 0.977008420918394*sh_10_0*z + 0.977008420918394*sh_10_20*x + sh_11_1 = 0.416597790450531*sh_10_0*y + 0.9315409787236*sh_10_1*z + 0.931540978723599*sh_10_19*x + sh_11_2 = -0.0642824346533223*sh_10_0*z + 0.574959574576069*sh_10_1*y + 0.88607221316445*sh_10_18*x + 0.886072213164452*sh_10_2*z + 0.0642824346533226*sh_10_20*x + sh_11_3 = -0.111340442853781*sh_10_1*z + 0.84060190949577*sh_10_17*x + 0.111340442853781*sh_10_19*x + 0.686348585024614*sh_10_2*y + 0.840601909495769*sh_10_3*z + sh_11_4 = 0.795129803842541*sh_10_16*x + 0.157459164324444*sh_10_18*x - 0.157459164324443*sh_10_2*z + 0.771389215839871*sh_10_3*y + 0.795129803842541*sh_10_4*z + sh_11_5 = 0.74965556829412*sh_10_15*x + 0.203278907045435*sh_10_17*x - 0.203278907045436*sh_10_3*z + 0.838140405208444*sh_10_4*y + 0.74965556829412*sh_10_5*z + sh_11_6 = 0.70417879021953*sh_10_14*x + 0.248964798865985*sh_10_16*x - 0.248964798865985*sh_10_4*z + 0.890723542830247*sh_10_5*y + 0.704178790219531*sh_10_6*z + sh_11_7 = 0.658698943008611*sh_10_13*x + 0.294579122654903*sh_10_15*x - 0.294579122654903*sh_10_5*z + 0.9315409787236*sh_10_6*y + 0.658698943008611*sh_10_7*z + sh_11_8 = 0.613215343783275*sh_10_12*x + 0.340150671524904*sh_10_14*x - 0.340150671524904*sh_10_6*z + 0.962091385841669*sh_10_7*y + 0.613215343783274*sh_10_8*z + sh_11_9 = 0.567727090763491*sh_10_11*x + 0.385694607919935*sh_10_13*x - 0.385694607919935*sh_10_7*z + 0.983332166035633*sh_10_8*y + 0.56772709076349*sh_10_9*z + sh_11_10 = 0.738548945875997*sh_10_10*x + 0.431219680932052*sh_10_12*x - 0.431219680932052*sh_10_8*z + 0.995859195463938*sh_10_9*y + sh_11_11 = sh_10_10*y - 0.674199862463242*sh_10_11*z - 0.674199862463243*sh_10_9*x + sh_11_12 = 0.738548945875996*sh_10_10*z + 0.995859195463939*sh_10_11*y - 0.431219680932052*sh_10_12*z - 0.431219680932053*sh_10_8*x + sh_11_13 = 0.567727090763491*sh_10_11*z + 0.983332166035634*sh_10_12*y - 0.385694607919935*sh_10_13*z - 0.385694607919935*sh_10_7*x - 0.567727090763491*sh_10_9*x + sh_11_14 = 0.613215343783275*sh_10_12*z + 0.96209138584167*sh_10_13*y - 0.340150671524904*sh_10_14*z - 0.340150671524904*sh_10_6*x - 0.613215343783274*sh_10_8*x + sh_11_15 = 0.658698943008611*sh_10_13*z + 0.9315409787236*sh_10_14*y - 0.294579122654903*sh_10_15*z - 0.294579122654903*sh_10_5*x - 0.65869894300861*sh_10_7*x + sh_11_16 = 0.70417879021953*sh_10_14*z + 0.890723542830246*sh_10_15*y - 0.248964798865985*sh_10_16*z - 0.248964798865985*sh_10_4*x - 0.70417879021953*sh_10_6*x + sh_11_17 = 0.749655568294121*sh_10_15*z + 0.838140405208444*sh_10_16*y - 0.203278907045436*sh_10_17*z - 0.203278907045435*sh_10_3*x - 0.749655568294119*sh_10_5*x + sh_11_18 = 0.79512980384254*sh_10_16*z + 0.77138921583987*sh_10_17*y - 0.157459164324443*sh_10_18*z - 0.157459164324444*sh_10_2*x - 0.795129803842541*sh_10_4*x + sh_11_19 = -0.111340442853782*sh_10_1*x + 0.84060190949577*sh_10_17*z + 0.686348585024614*sh_10_18*y - 0.111340442853781*sh_10_19*z - 0.840601909495769*sh_10_3*x + sh_11_20 = -0.0642824346533226*sh_10_0*x + 0.886072213164451*sh_10_18*z + 0.57495957457607*sh_10_19*y - 0.886072213164451*sh_10_2*x - 0.0642824346533228*sh_10_20*z + sh_11_21 = -0.9315409787236*sh_10_1*x + 0.931540978723599*sh_10_19*z + 0.416597790450531*sh_10_20*y + sh_11_22 = -0.977008420918393*sh_10_0*x + 0.977008420918393*sh_10_20*z + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10, + sh_6_0, sh_6_1, sh_6_2, sh_6_3, sh_6_4, sh_6_5, sh_6_6, sh_6_7, sh_6_8, sh_6_9, sh_6_10, sh_6_11, sh_6_12, + sh_7_0, sh_7_1, sh_7_2, sh_7_3, sh_7_4, sh_7_5, sh_7_6, sh_7_7, sh_7_8, sh_7_9, sh_7_10, sh_7_11, sh_7_12, sh_7_13, sh_7_14, + sh_8_0, sh_8_1, sh_8_2, sh_8_3, sh_8_4, sh_8_5, sh_8_6, sh_8_7, sh_8_8, sh_8_9, sh_8_10, sh_8_11, sh_8_12, sh_8_13, sh_8_14, sh_8_15, sh_8_16, + sh_9_0, sh_9_1, sh_9_2, sh_9_3, sh_9_4, sh_9_5, sh_9_6, sh_9_7, sh_9_8, sh_9_9, sh_9_10, sh_9_11, sh_9_12, sh_9_13, sh_9_14, sh_9_15, sh_9_16, sh_9_17, sh_9_18, + sh_10_0, sh_10_1, sh_10_2, sh_10_3, sh_10_4, sh_10_5, sh_10_6, sh_10_7, sh_10_8, sh_10_9, sh_10_10, sh_10_11, sh_10_12, sh_10_13, sh_10_14, sh_10_15, sh_10_16, sh_10_17, sh_10_18, sh_10_19, sh_10_20, + sh_11_0, sh_11_1, sh_11_2, sh_11_3, sh_11_4, sh_11_5, sh_11_6, sh_11_7, sh_11_8, sh_11_9, sh_11_10, sh_11_11, sh_11_12, sh_11_13, sh_11_14, sh_11_15, sh_11_16, sh_11_17, sh_11_18, sh_11_19, sh_11_20, sh_11_21, sh_11_22 + ], dim=-1) + + +def collate_fn(graph_list): + return Collater(if_lcmp=True)(graph_list) + + +class Collater: + def __init__(self, if_lcmp): + self.if_lcmp = if_lcmp + self.flag_pyg2 = (torch_geometric.__version__[0] == '2') + + def __call__(self, graph_list): + if self.if_lcmp: + flag_dict = hasattr(graph_list[0], 'subgraph_dict') + if self.flag_pyg2: + assert flag_dict, 'Please generate the graph file with the current version of PyG' + batch = Batch.from_data_list(graph_list) + + subgraph_atom_idx_batch = [] + subgraph_edge_idx_batch = [] + subgraph_edge_ang_batch = [] + subgraph_index_batch = [] + if flag_dict: + for index_batch in range(len(graph_list)): + (subgraph_atom_idx, subgraph_edge_idx, subgraph_edge_ang, + subgraph_index) = graph_list[index_batch].subgraph_dict.values() + if self.flag_pyg2: + subgraph_atom_idx_batch.append(subgraph_atom_idx + batch._slice_dict['x'][index_batch]) + subgraph_edge_idx_batch.append(subgraph_edge_idx + batch._slice_dict['edge_attr'][index_batch]) + subgraph_index_batch.append(subgraph_index + batch._slice_dict['edge_attr'][index_batch] * 2) + else: + subgraph_atom_idx_batch.append(subgraph_atom_idx + batch.__slices__['x'][index_batch]) + subgraph_edge_idx_batch.append(subgraph_edge_idx + batch.__slices__['edge_attr'][index_batch]) + subgraph_index_batch.append(subgraph_index + batch.__slices__['edge_attr'][index_batch] * 2) + subgraph_edge_ang_batch.append(subgraph_edge_ang) + else: + for index_batch, (subgraph_atom_idx, subgraph_edge_idx, + subgraph_edge_ang, subgraph_index) in enumerate(batch.subgraph): + subgraph_atom_idx_batch.append(subgraph_atom_idx + batch.__slices__['x'][index_batch]) + subgraph_edge_idx_batch.append(subgraph_edge_idx + batch.__slices__['edge_attr'][index_batch]) + subgraph_edge_ang_batch.append(subgraph_edge_ang) + subgraph_index_batch.append(subgraph_index + batch.__slices__['edge_attr'][index_batch] * 2) + + subgraph_atom_idx_batch = torch.cat(subgraph_atom_idx_batch, dim=0) + subgraph_edge_idx_batch = torch.cat(subgraph_edge_idx_batch, dim=0) + subgraph_edge_ang_batch = torch.cat(subgraph_edge_ang_batch, dim=0) + subgraph_index_batch = torch.cat(subgraph_index_batch, dim=0) + + subgraph = (subgraph_atom_idx_batch, subgraph_edge_idx_batch, subgraph_edge_ang_batch, subgraph_index_batch) + + return batch, subgraph + else: + return Batch.from_data_list(graph_list) + + +def load_orbital_types(path, return_orbital_types=False): + orbital_types = [] + with open(path) as f: + line = f.readline() + while line: + orbital_types.append(list(map(int, line.split()))) + line = f.readline() + atom_num_orbital = [sum(map(lambda x: 2 * x + 1,atom_orbital_types)) for atom_orbital_types in orbital_types] + if return_orbital_types: + return atom_num_orbital, orbital_types + else: + return atom_num_orbital + + +""" +The function get_graph below is extended from "https://github.com/materialsproject/pymatgen", which has the MIT License below + +--------------------------------------------------------------------------- +The MIT License (MIT) +Copyright (c) 2011-2012 MIT & The Regents of the University of California, through Lawrence Berkeley National Laboratory + +Permission is hereby granted, free of charge, to any person obtaining a copy of +this software and associated documentation files (the "Software"), to deal in +the Software without restriction, including without limitation the rights to +use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of +the Software, and to permit persons to whom the Software is furnished to do so, +subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS +FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR +COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER +IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN +CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +""" +def get_graph(cart_coords, frac_coords, numbers, stru_id, r, max_num_nbr, numerical_tol, lattice, + default_dtype_torch, tb_folder, interface, num_l, create_from_DFT, if_lcmp_graph, + separate_onsite, target='hamiltonian', huge_structure=False, only_get_R_list=False, if_new_sp=False, + if_require_grad=False, fid_rc=None, **kwargs): + assert target in ['hamiltonian', 'phiVdphi', 'density_matrix', 'O_ij', 'E_ij', 'E_i'] + if target == 'density_matrix' or target == 'O_ij': + assert interface == 'h5' or interface == 'h5_rc_only' + if target == 'E_ij': + assert interface == 'h5' + assert create_from_DFT is True + assert separate_onsite is True + if target == 'E_i': + assert interface == 'h5' + assert if_lcmp_graph is False + assert separate_onsite is True + if create_from_DFT: + assert tb_folder is not None + assert max_num_nbr == 0 + if interface == 'h5_rc_only' and target == 'E_ij': + raise NotImplementedError + elif interface == 'h5' or (interface == 'h5_rc_only' and target != 'E_ij'): + key_atom_list = [[] for _ in range(len(numbers))] + edge_idx, edge_fea, edge_idx_first = [], [], [] + if if_lcmp_graph: + atom_idx_connect, edge_idx_connect = [], [] + edge_idx_connect_cursor = 0 + if target == 'E_ij': + fid = h5py.File(os.path.join(tb_folder, 'E_delta_ee_ij.h5'), 'r') + else: + if if_require_grad: + fid = fid_rc + else: + fid = h5py.File(os.path.join(tb_folder, 'rc.h5'), 'r') + for k in fid.keys(): + key = json.loads(k) + key_tensor = torch.tensor([key[0], key[1], key[2], key[3] - 1, key[4] - 1]) # (R, i, j) i and j is 0-based index + if separate_onsite: + if key[0] == 0 and key[1] == 0 and key[2] == 0 and key[3] == key[4]: + continue + key_atom_list[key[3] - 1].append(key_tensor) + if target != 'E_ij' and not if_require_grad: + fid.close() + + for index_first, (cart_coord, keys_tensor) in enumerate(zip(cart_coords, key_atom_list)): + keys_tensor = torch.stack(keys_tensor) + cart_coords_j = cart_coords[keys_tensor[:, 4]] + keys_tensor[:, :3].type(default_dtype_torch).to(cart_coords.device) @ lattice.to(cart_coords.device) + dist = torch.norm(cart_coords_j - cart_coord[None, :], dim=1) + len_nn = keys_tensor.shape[0] + edge_idx_first.extend([index_first] * len_nn) + edge_idx.extend(keys_tensor[:, 4].tolist()) + + edge_fea_single = torch.cat([dist.view(-1, 1), cart_coord.view(1, 3).expand(len_nn, 3)], dim=-1) + edge_fea_single = torch.cat([edge_fea_single, cart_coords_j, cart_coords[keys_tensor[:, 4]]], dim=-1) + edge_fea.append(edge_fea_single) + + if if_lcmp_graph: + atom_idx_connect.append(keys_tensor[:, 4]) + edge_idx_connect.append(range(edge_idx_connect_cursor, edge_idx_connect_cursor + len_nn)) + edge_idx_connect_cursor += len_nn + + edge_fea = torch.cat(edge_fea).type(default_dtype_torch) + edge_idx = torch.stack([torch.LongTensor(edge_idx_first), torch.LongTensor(edge_idx)]) + else: + raise NotImplemented + else: + cart_coords_np = cart_coords.detach().numpy() + frac_coords_np = frac_coords.detach().numpy() + lattice_np = lattice.detach().numpy() + num_atom = cart_coords.shape[0] + + center_coords_min = np.min(cart_coords_np, axis=0) + center_coords_max = np.max(cart_coords_np, axis=0) + global_min = center_coords_min - r - numerical_tol + global_max = center_coords_max + r + numerical_tol + global_min_torch = torch.tensor(global_min) + global_max_torch = torch.tensor(global_max) + + reciprocal_lattice = np.linalg.inv(lattice_np).T * 2 * np.pi + recp_len = np.sqrt(np.sum(reciprocal_lattice ** 2, axis=1)) + maxr = np.ceil((r + 0.15) * recp_len / (2 * np.pi)) + nmin = np.floor(np.min(frac_coords_np, axis=0)) - maxr + nmax = np.ceil(np.max(frac_coords_np, axis=0)) + maxr + all_ranges = [np.arange(x, y, dtype='int64') for x, y in zip(nmin, nmax)] + images = torch.tensor(list(itertools.product(*all_ranges))).type_as(lattice) + + if only_get_R_list: + return images + + coords = (images @ lattice)[:, None, :] + cart_coords[None, :, :] + indices = torch.arange(num_atom).unsqueeze(0).expand(images.shape[0], num_atom) + valid_index_bool = coords.gt(global_min_torch) * coords.lt(global_max_torch) + valid_index_bool = valid_index_bool.all(dim=-1) + valid_coords = coords[valid_index_bool] + valid_indices = indices[valid_index_bool] + + + valid_coords_np = valid_coords.detach().numpy() + all_cube_index = _compute_cube_index(valid_coords_np, global_min, r) + nx, ny, nz = _compute_cube_index(global_max, global_min, r) + 1 + all_cube_index = _three_to_one(all_cube_index, ny, nz) + site_cube_index = _three_to_one(_compute_cube_index(cart_coords_np, global_min, r), ny, nz) + cube_to_coords_index = collections.defaultdict(list) # type: Dict[int, List] + + for index, cart_coord in enumerate(all_cube_index.ravel()): + cube_to_coords_index[cart_coord].append(index) + + site_neighbors = find_neighbors(site_cube_index, nx, ny, nz) + + edge_idx, edge_fea, edge_idx_first = [], [], [] + if if_lcmp_graph: + atom_idx_connect, edge_idx_connect = [], [] + edge_idx_connect_cursor = 0 + for index_first, (cart_coord, j) in enumerate(zip(cart_coords, site_neighbors)): + l1 = np.array(_three_to_one(j, ny, nz), dtype=int).ravel() + ks = [k for k in l1 if k in cube_to_coords_index] + nn_coords_index = np.concatenate([cube_to_coords_index[k] for k in ks], axis=0) + nn_coords = valid_coords[nn_coords_index] + nn_indices = valid_indices[nn_coords_index] + dist = torch.norm(nn_coords - cart_coord[None, :], dim=1) + + if separate_onsite is False: + nn_coords = nn_coords.squeeze() + nn_indices = nn_indices.squeeze() + dist = dist.squeeze() + else: + nonzero_index = dist.nonzero(as_tuple=False) + nn_coords = nn_coords[nonzero_index] + nn_coords = nn_coords.squeeze(1) + nn_indices = nn_indices[nonzero_index].view(-1) + dist = dist[nonzero_index].view(-1) + + if max_num_nbr > 0: + if len(dist) >= max_num_nbr: + dist_top, index_top = dist.topk(max_num_nbr, largest=False, sorted=True) + edge_idx.extend(nn_indices[index_top]) + if if_lcmp_graph: + atom_idx_connect.append(nn_indices[index_top]) + edge_idx_first.extend([index_first] * len(index_top)) + edge_fea_single = torch.cat([dist_top.view(-1, 1), cart_coord.view(1, 3).expand(len(index_top), 3)], dim=-1) + edge_fea_single = torch.cat([edge_fea_single, nn_coords[index_top], cart_coords[nn_indices[index_top]]], dim=-1) + edge_fea.append(edge_fea_single) + else: + warnings.warn("Can not find a number of max_num_nbr atoms within radius") + edge_idx.extend(nn_indices) + if if_lcmp_graph: + atom_idx_connect.append(nn_indices) + edge_idx_first.extend([index_first] * len(nn_indices)) + edge_fea_single = torch.cat([dist.view(-1, 1), cart_coord.view(1, 3).expand(len(nn_indices), 3)], dim=-1) + edge_fea_single = torch.cat([edge_fea_single, nn_coords, cart_coords[nn_indices]], dim=-1) + edge_fea.append(edge_fea_single) + else: + index_top = dist.lt(r + numerical_tol) + edge_idx.extend(nn_indices[index_top]) + if if_lcmp_graph: + atom_idx_connect.append(nn_indices[index_top]) + edge_idx_first.extend([index_first] * len(nn_indices[index_top])) + edge_fea_single = torch.cat([dist[index_top].view(-1, 1), cart_coord.view(1, 3).expand(len(nn_indices[index_top]), 3)], dim=-1) + edge_fea_single = torch.cat([edge_fea_single, nn_coords[index_top], cart_coords[nn_indices[index_top]]], dim=-1) + edge_fea.append(edge_fea_single) + if if_lcmp_graph: + edge_idx_connect.append(range(edge_idx_connect_cursor, edge_idx_connect_cursor + len(atom_idx_connect[-1]))) + edge_idx_connect_cursor += len(atom_idx_connect[-1]) + + + edge_fea = torch.cat(edge_fea).type(default_dtype_torch) + edge_idx_first = torch.LongTensor(edge_idx_first) + edge_idx = torch.stack([edge_idx_first, torch.LongTensor(edge_idx)]) + + + if tb_folder is not None: + if target == 'E_ij': + read_file_list = ['E_ij.h5', 'E_delta_ee_ij.h5', 'E_xc_ij.h5'] + graph_key_list = ['E_ij', 'E_delta_ee_ij', 'E_xc_ij'] + read_terms_dict = {} + for read_file, graph_key in zip(read_file_list, graph_key_list): + read_terms = {} + fid = h5py.File(os.path.join(tb_folder, read_file), 'r') + for k, v in fid.items(): + key = json.loads(k) + key = (key[0], key[1], key[2], key[3] - 1, key[4] - 1) + read_terms[key] = torch.tensor(v[...], dtype=default_dtype_torch) + read_terms_dict[graph_key] = read_terms + fid.close() + + local_rotation_dict = {} + if if_require_grad: + fid = fid_rc + else: + fid = h5py.File(os.path.join(tb_folder, 'rc.h5'), 'r') + for k, v in fid.items(): + key = json.loads(k) + key = (key[0], key[1], key[2], key[3] - 1, key[4] - 1) # (R, i, j) i and j is 0-based index + if if_require_grad: + local_rotation_dict[key] = v + else: + local_rotation_dict[key] = torch.tensor(v, dtype=default_dtype_torch) + if not if_require_grad: + fid.close() + elif target == 'E_i': + read_file_list = ['E_i.h5'] + graph_key_list = ['E_i'] + read_terms_dict = {} + for read_file, graph_key in zip(read_file_list, graph_key_list): + read_terms = {} + fid = h5py.File(os.path.join(tb_folder, read_file), 'r') + for k, v in fid.items(): + index_i = int(k) # index_i is 0-based index + read_terms[index_i] = torch.tensor(v[...], dtype=default_dtype_torch) + fid.close() + read_terms_dict[graph_key] = read_terms + else: + if interface == 'h5' or interface == 'h5_rc_only': + atom_num_orbital = load_orbital_types(os.path.join(tb_folder, 'orbital_types.dat')) + + if interface == 'h5': + with open(os.path.join(tb_folder, 'info.json'), 'r') as info_f: + info_dict = json.load(info_f) + spinful = info_dict["isspinful"] + + if interface == 'h5': + if target == 'hamiltonian': + read_file_list = ['rh.h5'] + graph_key_list = ['term_real'] + elif target == 'phiVdphi': + read_file_list = ['rphiVdphi.h5'] + graph_key_list = ['term_real'] + elif target == 'density_matrix': + read_file_list = ['rdm.h5'] + graph_key_list = ['term_real'] + elif target == 'O_ij': + read_file_list = ['rh.h5', 'rdm.h5', 'rvna.h5', 'rvdee.h5', 'rvxc.h5'] + graph_key_list = ['rh', 'rdm', 'rvna', 'rvdee', 'rvxc'] + else: + raise ValueError('Unknown prediction target: {}'.format(target)) + read_terms_dict = {} + for read_file, graph_key in zip(read_file_list, graph_key_list): + read_terms = {} + fid = h5py.File(os.path.join(tb_folder, read_file), 'r') + for k, v in fid.items(): + key = json.loads(k) + key = (key[0], key[1], key[2], key[3] - 1, key[4] - 1) + if spinful: + num_orbital_row = atom_num_orbital[key[3]] + num_orbital_column = atom_num_orbital[key[4]] + # soc block order: + # 1 3 + # 4 2 + if target == 'phiVdphi': + raise NotImplementedError + else: + read_value = torch.stack([ + torch.tensor(v[:num_orbital_row, :num_orbital_column].real, dtype=default_dtype_torch), + torch.tensor(v[:num_orbital_row, :num_orbital_column].imag, dtype=default_dtype_torch), + torch.tensor(v[num_orbital_row:, num_orbital_column:].real, dtype=default_dtype_torch), + torch.tensor(v[num_orbital_row:, num_orbital_column:].imag, dtype=default_dtype_torch), + torch.tensor(v[:num_orbital_row, num_orbital_column:].real, dtype=default_dtype_torch), + torch.tensor(v[:num_orbital_row, num_orbital_column:].imag, dtype=default_dtype_torch), + torch.tensor(v[num_orbital_row:, :num_orbital_column].real, dtype=default_dtype_torch), + torch.tensor(v[num_orbital_row:, :num_orbital_column].imag, dtype=default_dtype_torch) + ], dim=-1) + read_terms[key] = read_value + else: + read_terms[key] = torch.tensor(v[...], dtype=default_dtype_torch) + read_terms_dict[graph_key] = read_terms + fid.close() + + local_rotation_dict = {} + if if_require_grad: + fid = fid_rc + else: + fid = h5py.File(os.path.join(tb_folder, 'rc.h5'), 'r') + for k, v in fid.items(): + key = json.loads(k) + key = (key[0], key[1], key[2], key[3] - 1, key[4] - 1) # (R, i, j) i and j is 0-based index + if if_require_grad: + local_rotation_dict[key] = v + else: + local_rotation_dict[key] = torch.tensor(v[...], dtype=default_dtype_torch) + if not if_require_grad: + fid.close() + + max_num_orbital = max(atom_num_orbital) + + elif interface == 'npz' or interface == 'npz_rc_only': + spinful = False + atom_num_orbital = load_orbital_types(os.path.join(tb_folder, 'orbital_types.dat')) + + if interface == 'npz': + graph_key_list = ['term_real'] + read_terms_dict = {'term_real': {}} + hopping_dict_read = np.load(os.path.join(tb_folder, 'rh.npz')) + for k, v in hopping_dict_read.items(): + key = json.loads(k) + key = (key[0], key[1], key[2], key[3] - 1, key[4] - 1) # (R, i, j) i and j is 0-based index + read_terms_dict['term_real'][key] = torch.tensor(v, dtype=default_dtype_torch) + + local_rotation_dict = {} + local_rotation_dict_read = np.load(os.path.join(tb_folder, 'rc.npz')) + for k, v in local_rotation_dict_read.items(): + key = json.loads(k) + key = (key[0], key[1], key[2], key[3] - 1, key[4] - 1) + local_rotation_dict[key] = torch.tensor(v, dtype=default_dtype_torch) + + max_num_orbital = max(atom_num_orbital) + else: + raise ValueError(f'Unknown interface: {interface}') + + if target == 'E_i': + term_dict = {} + onsite_term_dict = {} + for graph_key in graph_key_list: + term_dict[graph_key] = torch.full([numbers.shape[0], 1], np.nan, dtype=default_dtype_torch) + for index_atom in range(numbers.shape[0]): + assert index_atom in read_terms_dict[graph_key_list[0]] + for graph_key in graph_key_list: + term_dict[graph_key][index_atom] = read_terms_dict[graph_key][index_atom] + subgraph = None + else: + if interface == 'h5_rc_only' or interface == 'npz_rc_only': + local_rotation = [] + else: + term_dict = {} + onsite_term_dict = {} + if target == 'E_ij': + for graph_key in graph_key_list: + term_dict[graph_key] = torch.full([edge_fea.shape[0], 1], np.nan, dtype=default_dtype_torch) + local_rotation = [] + if separate_onsite is True: + for graph_key in graph_key_list: + onsite_term_dict['onsite_' + graph_key] = torch.full([numbers.shape[0], 1], np.nan, dtype=default_dtype_torch) + else: + term_mask = torch.zeros(edge_fea.shape[0], dtype=torch.bool) + for graph_key in graph_key_list: + if spinful: + term_dict[graph_key] = torch.full([edge_fea.shape[0], max_num_orbital, max_num_orbital, 8], + np.nan, dtype=default_dtype_torch) + else: + if target == 'phiVdphi': + term_dict[graph_key] = torch.full([edge_fea.shape[0], max_num_orbital, max_num_orbital, 3], + np.nan, dtype=default_dtype_torch) + else: + term_dict[graph_key] = torch.full([edge_fea.shape[0], max_num_orbital, max_num_orbital], + np.nan, dtype=default_dtype_torch) + local_rotation = [] + if separate_onsite is True: + for graph_key in graph_key_list: + if spinful: + onsite_term_dict['onsite_' + graph_key] = torch.full( + [numbers.shape[0], max_num_orbital, max_num_orbital, 8], + np.nan, dtype=default_dtype_torch) + else: + if target == 'phiVdphi': + onsite_term_dict['onsite_' + graph_key] = torch.full( + [numbers.shape[0], max_num_orbital, max_num_orbital, 3], + np.nan, dtype=default_dtype_torch) + else: + onsite_term_dict['onsite_' + graph_key] = torch.full( + [numbers.shape[0], max_num_orbital, max_num_orbital], + np.nan, dtype=default_dtype_torch) + + inv_lattice = torch.inverse(lattice).type(default_dtype_torch) + for index_edge in range(edge_fea.shape[0]): + # h_{i0, jR} i and j is 0-based index + R = torch.round(edge_fea[index_edge, 4:7].cpu() @ inv_lattice - edge_fea[index_edge, 7:10].cpu() @ inv_lattice).int().tolist() + i, j = edge_idx[:, index_edge] + + key_term = (*R, i.item(), j.item()) + if interface == 'h5_rc_only' or interface == 'npz_rc_only': + local_rotation.append(local_rotation_dict[key_term]) + else: + if key_term in read_terms_dict[graph_key_list[0]]: + for graph_key in graph_key_list: + if target == 'E_ij': + term_dict[graph_key][index_edge] = read_terms_dict[graph_key][key_term] + else: + term_mask[index_edge] = True + if spinful: + term_dict[graph_key][index_edge, :atom_num_orbital[i], :atom_num_orbital[j], :] = read_terms_dict[graph_key][key_term] + else: + term_dict[graph_key][index_edge, :atom_num_orbital[i], :atom_num_orbital[j]] = read_terms_dict[graph_key][key_term] + local_rotation.append(local_rotation_dict[key_term]) + else: + raise NotImplementedError( + "Not yet have support for graph radius including hopping without calculation") + + if separate_onsite is True and interface != 'h5_rc_only' and interface != 'npz_rc_only': + for index_atom in range(numbers.shape[0]): + key_term = (0, 0, 0, index_atom, index_atom) + assert key_term in read_terms_dict[graph_key_list[0]] + for graph_key in graph_key_list: + if target == 'E_ij': + onsite_term_dict['onsite_' + graph_key][index_atom] = read_terms_dict[graph_key][key_term] + else: + if spinful: + onsite_term_dict['onsite_' + graph_key][index_atom, :atom_num_orbital[i], :atom_num_orbital[j], :] = \ + read_terms_dict[graph_key][key_term] + else: + onsite_term_dict['onsite_' + graph_key][index_atom, :atom_num_orbital[i], :atom_num_orbital[j]] = \ + read_terms_dict[graph_key][key_term] + + if if_lcmp_graph: + local_rotation = torch.stack(local_rotation, dim=0) + assert local_rotation.shape[0] == edge_fea.shape[0] + r_vec = edge_fea[:, 1:4] - edge_fea[:, 4:7] + r_vec = r_vec.unsqueeze(1) + if huge_structure is False: + r_vec = torch.matmul(r_vec[:, None, :, :], local_rotation[None, :, :, :].to(r_vec.device)).reshape(-1, 3) + if if_new_sp: + r_vec = torch.nn.functional.normalize(r_vec, dim=-1) + angular_expansion = _spherical_harmonics(num_l - 1, -r_vec[..., 2], r_vec[..., 0], + r_vec[..., 1]) + angular_expansion.mul_(torch.cat([ + (math.sqrt(2 * l + 1) / math.sqrt(4 * math.pi)) * torch.ones(2 * l + 1, + dtype=angular_expansion.dtype, + device=angular_expansion.device) + for l in range(num_l) + ])) + angular_expansion = angular_expansion.reshape(edge_fea.shape[0], edge_fea.shape[0], -1) + else: + r_vec_sp = get_spherical_from_cartesian(r_vec) + sph_harm_func = SphericalHarmonics() + angular_expansion = [] + for l in range(num_l): + angular_expansion.append(sph_harm_func.get(l, r_vec_sp[:, 0], r_vec_sp[:, 1])) + angular_expansion = torch.cat(angular_expansion, dim=-1).reshape(edge_fea.shape[0], edge_fea.shape[0], -1) + + subgraph_atom_idx_list = [] + subgraph_edge_idx_list = [] + subgraph_edge_ang_list = [] + subgraph_index = [] + index_cursor = 0 + + for index in range(edge_fea.shape[0]): + # h_{i0, jR} + i, j = edge_idx[:, index] + subgraph_atom_idx = torch.stack([i.repeat(len(atom_idx_connect[i])), atom_idx_connect[i]]).T + subgraph_edge_idx = torch.LongTensor(edge_idx_connect[i]) + if huge_structure: + r_vec_tmp = torch.matmul(r_vec[subgraph_edge_idx, :, :], local_rotation[index, :, :].to(r_vec.device)).reshape(-1, 3) + if if_new_sp: + r_vec_tmp = torch.nn.functional.normalize(r_vec_tmp, dim=-1) + subgraph_edge_ang = _spherical_harmonics(num_l - 1, -r_vec_tmp[..., 2], r_vec_tmp[..., 0], r_vec_tmp[..., 1]) + subgraph_edge_ang.mul_(torch.cat([ + (math.sqrt(2 * l + 1) / math.sqrt(4 * math.pi)) * torch.ones(2 * l + 1, + dtype=subgraph_edge_ang.dtype, + device=subgraph_edge_ang.device) + for l in range(num_l) + ])) + else: + r_vec_sp = get_spherical_from_cartesian(r_vec_tmp) + sph_harm_func = SphericalHarmonics() + angular_expansion = [] + for l in range(num_l): + angular_expansion.append(sph_harm_func.get(l, r_vec_sp[:, 0], r_vec_sp[:, 1])) + subgraph_edge_ang = torch.cat(angular_expansion, dim=-1).reshape(-1, num_l ** 2) + else: + subgraph_edge_ang = angular_expansion[subgraph_edge_idx, index, :] + + subgraph_atom_idx_list.append(subgraph_atom_idx) + subgraph_edge_idx_list.append(subgraph_edge_idx) + subgraph_edge_ang_list.append(subgraph_edge_ang) + subgraph_index += [index_cursor] * len(atom_idx_connect[i]) + index_cursor += 1 + + subgraph_atom_idx = torch.stack([j.repeat(len(atom_idx_connect[j])), atom_idx_connect[j]]).T + subgraph_edge_idx = torch.LongTensor(edge_idx_connect[j]) + if huge_structure: + r_vec_tmp = torch.matmul(r_vec[subgraph_edge_idx, :, :], local_rotation[index, :, :].to(r_vec.device)).reshape(-1, 3) + if if_new_sp: + r_vec_tmp = torch.nn.functional.normalize(r_vec_tmp, dim=-1) + subgraph_edge_ang = _spherical_harmonics(num_l - 1, -r_vec_tmp[..., 2], r_vec_tmp[..., 0], r_vec_tmp[..., 1]) + subgraph_edge_ang.mul_(torch.cat([ + (math.sqrt(2 * l + 1) / math.sqrt(4 * math.pi)) * torch.ones(2 * l + 1, + dtype=subgraph_edge_ang.dtype, + device=subgraph_edge_ang.device) + for l in range(num_l) + ])) + else: + r_vec_sp = get_spherical_from_cartesian(r_vec_tmp) + sph_harm_func = SphericalHarmonics() + angular_expansion = [] + for l in range(num_l): + angular_expansion.append(sph_harm_func.get(l, r_vec_sp[:, 0], r_vec_sp[:, 1])) + subgraph_edge_ang = torch.cat(angular_expansion, dim=-1).reshape(-1, num_l ** 2) + else: + subgraph_edge_ang = angular_expansion[subgraph_edge_idx, index, :] + subgraph_atom_idx_list.append(subgraph_atom_idx) + subgraph_edge_idx_list.append(subgraph_edge_idx) + subgraph_edge_ang_list.append(subgraph_edge_ang) + subgraph_index += [index_cursor] * len(atom_idx_connect[j]) + index_cursor += 1 + subgraph = {"subgraph_atom_idx":torch.cat(subgraph_atom_idx_list, dim=0), + "subgraph_edge_idx":torch.cat(subgraph_edge_idx_list, dim=0), + "subgraph_edge_ang":torch.cat(subgraph_edge_ang_list, dim=0), + "subgraph_index":torch.LongTensor(subgraph_index)} + else: + subgraph = None + + if interface == 'h5_rc_only' or interface == 'npz_rc_only': + data = Data(x=numbers, edge_index=edge_idx, edge_attr=edge_fea, stru_id=stru_id, term_mask=None, + term_real=None, onsite_term_real=None, + atom_num_orbital=torch.tensor(atom_num_orbital), + subgraph_dict=subgraph, + **kwargs) + else: + if target == 'E_ij' or target == 'E_i': + data = Data(x=numbers, edge_index=edge_idx, edge_attr=edge_fea, stru_id=stru_id, + **term_dict, **onsite_term_dict, + subgraph_dict=subgraph, + spinful=False, + **kwargs) + else: + data = Data(x=numbers, edge_index=edge_idx, edge_attr=edge_fea, stru_id=stru_id, term_mask=term_mask, + **term_dict, **onsite_term_dict, + atom_num_orbital=torch.tensor(atom_num_orbital), + subgraph_dict=subgraph, + spinful=spinful, + **kwargs) + else: + data = Data(x=numbers, edge_index=edge_idx, edge_attr=edge_fea, stru_id=stru_id, **kwargs) + return data diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__init__.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..d925f2cb2e3a1ae4f48ca789c37d3357733ac3e3 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__init__.py @@ -0,0 +1 @@ +from .pred_ham import predict, predict_with_grad \ No newline at end of file diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/__init__.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..4d81434a8ca9f831cdcbbb7ebc999baa47b3d5ca Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/__init__.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/pred_ham.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/pred_ham.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..02e9bbaf9f08b328846dc3fa33397f7df5149dfe Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/pred_ham.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/band_config.json b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/band_config.json new file mode 100644 index 0000000000000000000000000000000000000000..bd8f43e64b6ed56995f1d3c0078559f56c037595 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/band_config.json @@ -0,0 +1,8 @@ +{ + "calc_job": "band", + "which_k": 0, + "fermi_level": -3.82373, + "max_iter": 300, + "num_band": 50, + "k_data": ["15 0 0 0 0.5 0.5 0 Γ M", "15 0.5 0.5 0 0.3333333333333333 0.6666666666666667 0 M K", "15 0.3333333333333333 0.6666666666666667 0 0 0 0 K Γ"] +} \ No newline at end of file diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.jl b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.jl new file mode 100644 index 0000000000000000000000000000000000000000..96a79e7e75bf2250c6eb6b5fdaca7f738f3c956a --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.jl @@ -0,0 +1,234 @@ +using DelimitedFiles, LinearAlgebra, JSON +using HDF5 +using ArgParse +using SparseArrays +using Arpack +using JLD +# BLAS.set_num_threads(1) + +const ev2Hartree = 0.036749324533634074 +const Bohr2Ang = 0.529177249 +const default_dtype = Complex{Float64} + + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "path of rlat.dat, orbital_types.dat, site_positions.dat, hamiltonians_pred.h5, and overlaps.h5" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "path of output openmx.Band" + arg_type = String + default = "./" + "--config" + help = "config file in the format of JSON" + arg_type = String + "--ill_project" + help = "projects out the eigenvectors of the overlap matrix that correspond to eigenvalues smaller than ill_threshold" + arg_type = Bool + default = true + "--ill_threshold" + help = "threshold for ill_project" + arg_type = Float64 + default = 5e-4 + end + return parse_args(s) +end + + +function _create_dict_h5(filename::String) + fid = h5open(filename, "r") + T = eltype(fid[keys(fid)[1]]) + d_out = Dict{Array{Int64,1}, Array{T, 2}}() + for key in keys(fid) + data = read(fid[key]) + nk = map(x -> parse(Int64, convert(String, x)), split(key[2 : length(key) - 1], ',')) + d_out[nk] = permutedims(data) + end + close(fid) + return d_out +end + + +function genlist(x) + return collect(range(x[1], stop = x[2], length = Int64(x[3]))) +end + + +function k_data2num_ks(kdata::AbstractString) + return parse(Int64,split(kdata)[1]) +end + + +function k_data2kpath(kdata::AbstractString) + return map(x->parse(Float64,x), split(kdata)[2:7]) +end + + +function std_out_array(a::AbstractArray) + return string(map(x->string(x," "),a)...) +end + + +function main() + parsed_args = parse_commandline() + + println(parsed_args["config"]) + config = JSON.parsefile(parsed_args["config"]) + calc_job = config["calc_job"] + + if isfile(joinpath(parsed_args["input_dir"],"info.json")) + spinful = JSON.parsefile(joinpath(parsed_args["input_dir"],"info.json"))["isspinful"] + else + spinful = false + end + + site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat")) + nsites = size(site_positions, 2) + + orbital_types_f = open(joinpath(parsed_args["input_dir"], "orbital_types.dat"), "r") + site_norbits = zeros(nsites) + orbital_types = Vector{Vector{Int64}}() + for index_site = 1:nsites + orbital_type = parse.(Int64, split(readline(orbital_types_f))) + push!(orbital_types, orbital_type) + end + site_norbits = (x->sum(x .* 2 .+ 1)).(orbital_types) * (1 + spinful) + norbits = sum(site_norbits) + site_norbits_cumsum = cumsum(site_norbits) + + rlat = readdlm(joinpath(parsed_args["input_dir"], "rlat.dat")) + + + @info "read h5" + begin_time = time() + hamiltonians_pred = _create_dict_h5(joinpath(parsed_args["input_dir"], "hamiltonians_pred.h5")) + overlaps = _create_dict_h5(joinpath(parsed_args["input_dir"], "overlaps.h5")) + println("Time for reading h5: ", time() - begin_time, "s") + + H_R = Dict{Vector{Int64}, Matrix{default_dtype}}() + S_R = Dict{Vector{Int64}, Matrix{default_dtype}}() + + @info "construct Hamiltonian and overlap matrix in the real space" + begin_time = time() + for key in collect(keys(hamiltonians_pred)) + hamiltonian_pred = hamiltonians_pred[key] + if (key ∈ keys(overlaps)) + overlap = overlaps[key] + else + # continue + overlap = zero(hamiltonian_pred) + end + if spinful + overlap = vcat(hcat(overlap,zeros(size(overlap))),hcat(zeros(size(overlap)),overlap)) # the readout overlap matrix only contains the upper-left block # TODO maybe drop the zeros? + end + R = key[1:3]; atom_i=key[4]; atom_j=key[5] + + @assert (site_norbits[atom_i], site_norbits[atom_j]) == size(hamiltonian_pred) + @assert (site_norbits[atom_i], site_norbits[atom_j]) == size(overlap) + if !(R ∈ keys(H_R)) + H_R[R] = zeros(default_dtype, norbits, norbits) + S_R[R] = zeros(default_dtype, norbits, norbits) + end + for block_matrix_i in 1:site_norbits[atom_i] + for block_matrix_j in 1:site_norbits[atom_j] + index_i = site_norbits_cumsum[atom_i] - site_norbits[atom_i] + block_matrix_i + index_j = site_norbits_cumsum[atom_j] - site_norbits[atom_j] + block_matrix_j + H_R[R][index_i, index_j] = hamiltonian_pred[block_matrix_i, block_matrix_j] + S_R[R][index_i, index_j] = overlap[block_matrix_i, block_matrix_j] + end + end + end + println("Time for constructing Hamiltonian and overlap matrix in the real space: ", time() - begin_time, " s") + + + if calc_job == "band" + fermi_level = config["fermi_level"] + k_data = config["k_data"] + + ill_project = parsed_args["ill_project"] || ("ill_project" in keys(config) && config["ill_project"]) + ill_threshold = max(parsed_args["ill_threshold"], get(config, "ill_threshold", 0.)) + + @info "calculate bands" + num_ks = k_data2num_ks.(k_data) + kpaths = k_data2kpath.(k_data) + + egvals = zeros(Float64, norbits, sum(num_ks)[1]) + + begin_time = time() + idx_k = 1 + for i = 1:size(kpaths, 1) + kpath = kpaths[i] + pnkpts = num_ks[i] + kxs = LinRange(kpath[1], kpath[4], pnkpts) + kys = LinRange(kpath[2], kpath[5], pnkpts) + kzs = LinRange(kpath[3], kpath[6], pnkpts) + for (kx, ky, kz) in zip(kxs, kys, kzs) + idx_k + H_k = zeros(default_dtype, norbits, norbits) + S_k = zeros(default_dtype, norbits, norbits) + for R in keys(H_R) + H_k += H_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + S_k += S_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + end + S_k = (S_k + S_k') / 2 + H_k = (H_k + H_k') / 2 + if ill_project + (egval_S, egvec_S) = eigen(Hermitian(S_k)) + # egvec_S: shape (num_basis, num_bands) + project_index = abs.(egval_S) .> ill_threshold + if sum(project_index) != length(project_index) + # egval_S = egval_S[project_index] + egvec_S = egvec_S[:, project_index] + @warn "ill-conditioned eigenvalues detected, projected out $(length(project_index) - sum(project_index)) eigenvalues" + H_k = egvec_S' * H_k * egvec_S + S_k = egvec_S' * S_k * egvec_S + (egval, egvec) = eigen(Hermitian(H_k), Hermitian(S_k)) + egval = vcat(egval, fill(1e4, length(project_index) - sum(project_index))) + egvec = egvec_S * egvec + else + (egval, egvec) = eigen(Hermitian(H_k), Hermitian(S_k)) + end + else + (egval, egvec) = eigen(Hermitian(H_k), Hermitian(S_k)) + end + egvals[:, idx_k] = egval + println("Time for solving No.$idx_k eigenvalues at k = ", [kx, ky, kz], ": ", time() - begin_time, " s") + idx_k += 1 + end + end + + # output in openmx band format + f = open(joinpath(parsed_args["output_dir"], "openmx.Band"),"w") + println(f, norbits, " ", 0, " ", ev2Hartree * fermi_level) + openmx_rlat = reshape((rlat .* Bohr2Ang), 1, :) + println(f, std_out_array(openmx_rlat)) + println(f, length(k_data)) + for line in k_data + println(f,line) + end + idx_k = 1 + for i = 1:size(kpaths, 1) + pnkpts = num_ks[i] + kstart = kpaths[i][1:3] + kend = kpaths[i][4:6] + k_list = zeros(Float64,pnkpts,3) + for alpha = 1:3 + k_list[:,alpha] = genlist([kstart[alpha],kend[alpha],pnkpts]) + end + for j = 1:pnkpts + idx_k + kvec = k_list[j,:] + println(f, norbits, " ", std_out_array(kvec)) + println(f, std_out_array(ev2Hartree * egvals[:, idx_k])) + idx_k += 1 + end + end + close(f) + end +end + + +main() diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.py new file mode 100644 index 0000000000000000000000000000000000000000..2c7b6d235d391333f18904e7605feb15589ccc81 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.py @@ -0,0 +1,277 @@ +import json +import argparse +import h5py +import numpy as np +import os +from time import time +from scipy import linalg +import tqdm +from pathos.multiprocessing import ProcessingPool as Pool + +def parse_commandline(): + parser = argparse.ArgumentParser() + parser.add_argument( + "--input_dir", "-i", type=str, default="./", + help="path of rlat.dat, orbital_types.dat, site_positions.dat, hamiltonians_pred.h5, and overlaps.h5" + ) + parser.add_argument( + "--output_dir", "-o", type=str, default="./", + help="path of output openmx.Band" + ) + parser.add_argument( + "--config", type=str, + help="config file in the format of JSON" + ) + parser.add_argument( + "--ill_project", type=bool, + help="projects out the eigenvectors of the overlap matrix that correspond to eigenvalues smaller than ill_threshold", + default=True + ) + parser.add_argument( + "--ill_threshold", type=float, + help="threshold for ill_project", + default=5e-4 + ) + parser.add_argument( + "--multiprocessing", type=int, + help="multiprocessing for band calculation", + default=0 + ) + return parser.parse_args() + +parsed_args = parse_commandline() + +def _create_dict_h5(filename): + fid = h5py.File(filename, "r") + d_out = {} + for key in fid.keys(): + data = np.array(fid[key]) + nk = tuple(map(int, key[1:-1].split(','))) + # BS: + # the matrix do not need be transposed in Python, + # But the transpose should be done in Julia. + d_out[nk] = data # np.transpose(data) + fid.close() + return d_out + + +ev2Hartree = 0.036749324533634074 +Bohr2Ang = 0.529177249 + + +def genlist(x): + return np.linspace(x[0], x[1], int(x[2])) + + +def k_data2num_ks(kdata): + return int(kdata.split()[0]) + + +def k_data2kpath(kdata): + return [float(x) for x in kdata.split()[1:7]] + + +def std_out_array(a): + return ''.join([str(x) + ' ' for x in a]) + + +default_dtype = np.complex128 + +print(parsed_args.config) +with open(parsed_args.config) as f: + config = json.load(f) +calc_job = config["calc_job"] + +if os.path.isfile(os.path.join(parsed_args.input_dir, "info.json")): + with open(os.path.join(parsed_args.input_dir, "info.json")) as f: + spinful = json.load(f)["isspinful"] +else: + spinful = False + +site_positions = np.loadtxt(os.path.join(parsed_args.input_dir, "site_positions.dat")) + +if len(site_positions.shape) == 2: + nsites = site_positions.shape[1] +else: + nsites = 1 + # in case of single atom + + +with open(os.path.join(parsed_args.input_dir, "orbital_types.dat")) as f: + site_norbits = np.zeros(nsites, dtype=int) + orbital_types = [] + for index_site in range(nsites): + orbital_type = list(map(int, f.readline().split())) + orbital_types.append(orbital_type) + site_norbits[index_site] = np.sum(np.array(orbital_type) * 2 + 1) + norbits = np.sum(site_norbits) + site_norbits_cumsum = np.cumsum(site_norbits) + +rlat = np.loadtxt(os.path.join(parsed_args.input_dir, "rlat.dat")).T +# require transposition while reading rlat.dat in python + + +print("read h5") +begin_time = time() +hamiltonians_pred = _create_dict_h5(os.path.join(parsed_args.input_dir, "hamiltonians_pred.h5")) +overlaps = _create_dict_h5(os.path.join(parsed_args.input_dir, "overlaps.h5")) +print("Time for reading h5: ", time() - begin_time, "s") + +H_R = {} +S_R = {} + +print("construct Hamiltonian and overlap matrix in the real space") +begin_time = time() + +# BS: +# this is for debug python and julia +# in julia, you can use 'sort(collect(keys(hamiltonians_pred)))' +# for key in dict(sorted(hamiltonians_pred.items())).keys(): +for key in hamiltonians_pred.keys(): + + hamiltonian_pred = hamiltonians_pred[key] + + if key in overlaps.keys(): + overlap = overlaps[key] + else: + overlap = np.zeros_like(hamiltonian_pred) + if spinful: + overlap = np.vstack((np.hstack((overlap, np.zeros_like(overlap))), np.hstack((np.zeros_like(overlap), overlap)))) + R = key[:3] + atom_i = key[3] - 1 + atom_j = key[4] - 1 + + assert (site_norbits[atom_i], site_norbits[atom_j]) == hamiltonian_pred.shape + assert (site_norbits[atom_i], site_norbits[atom_j]) == overlap.shape + + if R not in H_R.keys(): + H_R[R] = np.zeros((norbits, norbits), dtype=default_dtype) + S_R[R] = np.zeros((norbits, norbits), dtype=default_dtype) + + for block_matrix_i in range(1, site_norbits[atom_i]+1): + for block_matrix_j in range(1, site_norbits[atom_j]+1): + index_i = site_norbits_cumsum[atom_i] - site_norbits[atom_i] + block_matrix_i - 1 + index_j = site_norbits_cumsum[atom_j] - site_norbits[atom_j] + block_matrix_j - 1 + H_R[R][index_i, index_j] = hamiltonian_pred[block_matrix_i-1, block_matrix_j-1] + S_R[R][index_i, index_j] = overlap[block_matrix_i-1, block_matrix_j-1] + + +print("Time for constructing Hamiltonian and overlap matrix in the real space: ", time() - begin_time, " s") + +if calc_job == "band": + fermi_level = config["fermi_level"] + k_data = config["k_data"] + ill_project = parsed_args.ill_project or ("ill_project" in config.keys() and config["ill_project"]) + ill_threshold = max(parsed_args.ill_threshold, config["ill_threshold"] if ("ill_threshold" in config.keys()) else 0.) + multiprocessing = max(parsed_args.multiprocessing, config["multiprocessing"] if ("multiprocessing" in config.keys()) else 0) + + print("calculate bands") + num_ks = [k_data2num_ks(k) for k in k_data] + kpaths = [k_data2kpath(k) for k in k_data] + + egvals = np.zeros((norbits, sum(num_ks))) + + begin_time = time() + idx_k = 0 + # calculate total k points + total_num_ks = sum(num_ks) + list_index_kpath= [] + list_index_kxyz=[] + for i in range(len(num_ks)): + list_index_kpath = list_index_kpath + ([i]*num_ks[i]) + list_index_kxyz.extend(range(num_ks[i])) + + def process_worker(k_point): + """ calculate band + + Args: + k_point (int): the index of k point of all calculated k points + + Returns: + json: { + "k_point":k_point, + "egval" (np array 1D) : eigen value , + "num_projected_out" (int) : ill-conditioned eigenvalues detected。 default is 0 + } + """ + index_kpath = list_index_kpath[k_point] + kpath = kpaths[index_kpath] + pnkpts = num_ks[index_kpath] + kx = np.linspace(kpath[0], kpath[3], pnkpts)[list_index_kxyz[k_point]] + ky = np.linspace(kpath[1], kpath[4], pnkpts)[list_index_kxyz[k_point]] + kz = np.linspace(kpath[2], kpath[5], pnkpts)[list_index_kxyz[k_point]] + + H_k = np.matrix(np.zeros((norbits, norbits), dtype=default_dtype)) + S_k = np.matrix(np.zeros((norbits, norbits), dtype=default_dtype)) + for R in H_R.keys(): + H_k += H_R[R] * np.exp(1j*2*np.pi*np.dot([kx, ky, kz], R)) + S_k += S_R[R] * np.exp(1j*2*np.pi*np.dot([kx, ky, kz], R)) + # print(H_k) + H_k = (H_k + H_k.getH())/2. + S_k = (S_k + S_k.getH())/2. + num_projected_out = 0 + if ill_project: + egval_S, egvec_S = linalg.eig(S_k) + project_index = np.argwhere(abs(egval_S)> ill_threshold) + if len(project_index) != norbits: + egvec_S = np.matrix(egvec_S[:, project_index]) + num_projected_out = norbits - len(project_index) + H_k = egvec_S.H @ H_k @ egvec_S + S_k = egvec_S.H @ S_k @ egvec_S + egval = linalg.eigvalsh(H_k, S_k, lower=False) + egval = np.concatenate([egval, np.full(num_projected_out, 1e4)]) + else: + egval = linalg.eigvalsh(H_k, S_k, lower=False) + else: + #--------------------------------------------- + # BS: only eigenvalues are needed in this part, + # the upper matrix is used + egval = linalg.eigvalsh(H_k, S_k, lower=False) + + return {"k_point":k_point, "egval":egval, "num_projected_out":num_projected_out} + + # parallizing the band calculation + if multiprocessing == 0: + print(f'No use of multiprocessing') + data_list = [process_worker(k_point) for k_point in tqdm.tqdm(range(sum(num_ks)))] + else: + pool_dict = {} if multiprocessing < 0 else {'nodes': multiprocessing} + + with Pool(**pool_dict) as pool: + nodes = pool.nodes + print(f'Use multiprocessing x {multiprocessing})') + data_list = list(tqdm.tqdm(pool.imap(process_worker, range(sum(num_ks))), total=sum(num_ks))) + + # post-process returned band data, and store them in egvals with the order k_point + projected_out = [] + for data in data_list: + egvals[:, data["k_point"]] = data["egval"] + if data["num_projected_out"] > 0: + projected_out.append(data["num_projected_out"]) + if len(projected_out) > 0: + print(f"There are {len(projected_out)} bands with ill-conditioned eigenvalues detected.") + print(f"Projected out {int(np.average(projected_out))} eigenvalues on average.") + print('Finish the calculation of %d k-points, have cost %d seconds' % (sum(num_ks), time() - begin_time)) + + + # output in openmx band format + with open(os.path.join(parsed_args.output_dir, "openmx.Band"), "w") as f: + f.write("{} {} {}\n".format(norbits, 0, ev2Hartree * fermi_level)) + openmx_rlat = np.reshape((rlat * Bohr2Ang), (1, -1))[0] + f.write(std_out_array(openmx_rlat) + "\n") + f.write(str(len(k_data)) + "\n") + for line in k_data: + f.write(line + "\n") + idx_k = 0 + for i in range(len(kpaths)): + pnkpts = num_ks[i] + kstart = kpaths[i][:3] + kend = kpaths[i][3:] + k_list = np.zeros((pnkpts, 3)) + for alpha in range(3): + k_list[:, alpha] = genlist([kstart[alpha], kend[alpha], pnkpts]) + for j in range(pnkpts): + kvec = k_list[j, :] + f.write("{} {}\n".format(norbits, std_out_array(kvec))) + f.write(std_out_array(ev2Hartree * egvals[:, idx_k]) + "\n") + idx_k += 1 diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/inference_default.ini b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/inference_default.ini new file mode 100644 index 0000000000000000000000000000000000000000..426ba6e26887bbdc470d1ba27c267a16d2672fdc --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/inference_default.ini @@ -0,0 +1,23 @@ +[basic] +work_dir = /your/own/path +OLP_dir = /your/own/path +interface = openmx +trained_model_dir = ["/your/trained/model1", "/your/trained/model2"] +task = [1, 2, 3, 4, 5] +sparse_calc_config = /your/own/path +eigen_solver = sparse_jl +disable_cuda = True +device = cuda:0 +huge_structure = True +restore_blocks_py = True +gen_rc_idx = False +gen_rc_by_idx = +with_grad = False + +[interpreter] +julia_interpreter = julia +python_interpreter = python + +[graph] +radius = -1.0 +create_from_DFT = True diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/local_coordinate.jl b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/local_coordinate.jl new file mode 100644 index 0000000000000000000000000000000000000000..392e3eb95a8b766bc64cff29300324e38ce3a929 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/local_coordinate.jl @@ -0,0 +1,79 @@ +using DelimitedFiles, LinearAlgebra +using HDF5 +using ArgParse +using StaticArrays + + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "path of site_positions.dat, lat.dat, element.dat, and R_list.dat (overlaps.h5)" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "path of output rc.h5" + arg_type = String + default = "./" + "--radius", "-r" + help = "cutoff radius" + arg_type = Float64 + default = 8.0 + "--create_from_DFT" + help = "retain edges by DFT overlaps neighbour" + arg_type = Bool + default = true + "--output_text" + help = "an option without argument, i.e. a flag" + action = :store_true + "--Hop_dir" + help = "path of Hop.jl" + arg_type = String + default = "/home/lihe/DeepH/process_ham/Hop.jl/" + end + return parse_args(s) +end +parsed_args = parse_commandline() + +using Pkg +Pkg.activate(parsed_args["Hop_dir"]) +using Hop + + +site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat")) +lat = readdlm(joinpath(parsed_args["input_dir"], "lat.dat")) +R_list_read = convert(Matrix{Int64}, readdlm(joinpath(parsed_args["input_dir"], "R_list.dat"))) +num_R = size(R_list_read, 1) +R_list = Vector{SVector{3, Int64}}() +for index_R in 1:num_R + push!(R_list, SVector{3, Int64}(R_list_read[index_R, :])) +end + +@info "get local coordinate" +begin_time = time() +rcoordinate = Hop.Deeph.rotate_system(site_positions, lat, R_list, parsed_args["radius"]) +println("time for calculating local coordinate is: ", time() - begin_time) + +if parsed_args["output_text"] + @info "output txt" + mkpath(joinpath(parsed_args["output_dir"], "rresult")) + mkpath(joinpath(parsed_args["output_dir"], "rresult/rc")) + for (R, coord) in rcoordinate + open(joinpath(parsed_args["output_dir"], "rresult/rc/", R, "_real.dat"), "w") do f + writedlm(f, coord) + end + end +end + +@info "output h5" +h5open(joinpath(parsed_args["input_dir"], "overlaps.h5"), "r") do fid_OLP + graph_key = Set(keys(fid_OLP)) + h5open(joinpath(parsed_args["output_dir"], "rc.h5"), "w") do fid + for (key, coord) in rcoordinate + if (parsed_args["create_from_DFT"] == true) && (!(string(key) in graph_key)) + continue + end + write(fid, string(key), permutedims(coord)) + end + end +end diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/pred_ham.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/pred_ham.py new file mode 100644 index 0000000000000000000000000000000000000000..875f137cc5e942888947ab4b70fbc5ca6f05dde2 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/pred_ham.py @@ -0,0 +1,365 @@ +import json +import os +import time +import warnings +from typing import Union, List +import sys + +import tqdm +from configparser import ConfigParser +import numpy as np +from pymatgen.core.structure import Structure +import torch +import torch.autograd.forward_ad as fwAD +import h5py + +from deeph import get_graph, DeepHKernel, collate_fn, write_ham_h5, load_orbital_types, Rotate, dtype_dict, get_rc + + +def predict(input_dir: str, output_dir: str, disable_cuda: bool, device: str, + huge_structure: bool, restore_blocks_py: bool, trained_model_dirs: Union[str, List[str]]): + atom_num_orbital = load_orbital_types(os.path.join(input_dir, 'orbital_types.dat')) + if isinstance(trained_model_dirs, str): + trained_model_dirs = [trained_model_dirs] + assert isinstance(trained_model_dirs, list) + os.makedirs(output_dir, exist_ok=True) + predict_spinful = None + + with torch.no_grad(): + read_structure_flag = False + if restore_blocks_py: + hoppings_pred = {} + else: + index_model = 0 + block_without_restoration = {} + os.makedirs(os.path.join(output_dir, 'block_without_restoration'), exist_ok=True) + for trained_model_dir in tqdm.tqdm(trained_model_dirs): + old_version = False + assert os.path.exists(os.path.join(trained_model_dir, 'config.ini')) + if os.path.exists(os.path.join(trained_model_dir, 'best_model.pt')) is False: + old_version = True + assert os.path.exists(os.path.join(trained_model_dir, 'best_model.pkl')) + assert os.path.exists(os.path.join(trained_model_dir, 'src')) + + config = ConfigParser() + config.read(os.path.join(os.path.dirname(os.path.dirname(__file__)), 'default.ini')) + config.read(os.path.join(trained_model_dir, 'config.ini')) + config.set('basic', 'save_dir', os.path.join(output_dir, 'pred_ham_std')) + config.set('basic', 'disable_cuda', str(disable_cuda)) + config.set('basic', 'device', str(device)) + config.set('basic', 'save_to_time_folder', 'False') + config.set('basic', 'tb_writer', 'False') + config.set('train', 'pretrained', '') + config.set('train', 'resume', '') + + kernel = DeepHKernel(config) + if old_version is False: + checkpoint = kernel.build_model(trained_model_dir, old_version) + else: + warnings.warn('You are using the trained model with an old version') + checkpoint = torch.load( + os.path.join(trained_model_dir, 'best_model.pkl'), + map_location=kernel.device + ) + for key in ['index_to_Z', 'Z_to_index', 'spinful']: + if key in checkpoint: + setattr(kernel, key, checkpoint[key]) + if hasattr(kernel, 'index_to_Z') is False: + kernel.index_to_Z = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'Z_to_index') is False: + kernel.Z_to_index = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'spinful') is False: + kernel.spinful = False + kernel.num_species = len(kernel.index_to_Z) + print("=> load best checkpoint (epoch {})".format(checkpoint['epoch'])) + print(f"=> Atomic types: {kernel.index_to_Z.tolist()}, " + f"spinful: {kernel.spinful}, the number of atomic types: {len(kernel.index_to_Z)}.") + kernel.build_model(trained_model_dir, old_version) + kernel.model.load_state_dict(checkpoint['state_dict']) + + if predict_spinful is None: + predict_spinful = kernel.spinful + else: + assert predict_spinful == kernel.spinful, "Different models' spinful are not compatible" + + if read_structure_flag is False: + read_structure_flag = True + structure = Structure(np.loadtxt(os.path.join(input_dir, 'lat.dat')).T, + np.loadtxt(os.path.join(input_dir, 'element.dat')), + np.loadtxt(os.path.join(input_dir, 'site_positions.dat')).T, + coords_are_cartesian=True, + to_unit_cell=False) + cart_coords = torch.tensor(structure.cart_coords, dtype=torch.get_default_dtype()) + frac_coords = torch.tensor(structure.frac_coords, dtype=torch.get_default_dtype()) + numbers = kernel.Z_to_index[torch.tensor(structure.atomic_numbers)] + structure.lattice.matrix.setflags(write=True) + lattice = torch.tensor(structure.lattice.matrix, dtype=torch.get_default_dtype()) + inv_lattice = torch.inverse(lattice) + + if os.path.exists(os.path.join(input_dir, 'graph.pkl')): + data = torch.load(os.path.join(input_dir, 'graph.pkl')) + print(f"Load processed graph from {os.path.join(input_dir, 'graph.pkl')}") + else: + begin = time.time() + data = get_graph(cart_coords, frac_coords, numbers, 0, + r=kernel.config.getfloat('graph', 'radius'), + max_num_nbr=kernel.config.getint('graph', 'max_num_nbr'), + numerical_tol=1e-8, lattice=lattice, default_dtype_torch=torch.get_default_dtype(), + tb_folder=input_dir, interface="h5_rc_only", + num_l=kernel.config.getint('network', 'num_l'), + create_from_DFT=kernel.config.getboolean('graph', 'create_from_DFT', + fallback=True), + if_lcmp_graph=kernel.config.getboolean('graph', 'if_lcmp_graph', fallback=True), + separate_onsite=kernel.separate_onsite, + target=kernel.config.get('basic', 'target'), huge_structure=huge_structure, + if_new_sp=kernel.config.getboolean('graph', 'new_sp', fallback=False), + ) + torch.save(data, os.path.join(input_dir, 'graph.pkl')) + print( + f"Save processed graph to {os.path.join(input_dir, 'graph.pkl')}, cost {time.time() - begin} seconds") + batch, subgraph = collate_fn([data]) + sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index = subgraph + + output = kernel.model(batch.x.to(kernel.device), batch.edge_index.to(kernel.device), + batch.edge_attr.to(kernel.device), + batch.batch.to(kernel.device), + sub_atom_idx.to(kernel.device), sub_edge_idx.to(kernel.device), + sub_edge_ang.to(kernel.device), sub_index.to(kernel.device), + huge_structure=huge_structure) + output = output.detach().cpu() + if restore_blocks_py: + for index in range(batch.edge_attr.shape[0]): + R = torch.round(batch.edge_attr[index, 4:7] @ inv_lattice - batch.edge_attr[index, 7:10] @ inv_lattice).int().tolist() + i, j = batch.edge_index[:, index] + key_term = (*R, i.item() + 1, j.item() + 1) + key_term = str(list(key_term)) + for index_orbital, orbital_dict in enumerate(kernel.orbital): + if f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}' not in orbital_dict: + continue + orbital_i, orbital_j = orbital_dict[f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}'] + + if not key_term in hoppings_pred: + if kernel.spinful: + hoppings_pred[key_term] = np.full((2 * atom_num_orbital[i], 2 * atom_num_orbital[j]), np.nan + np.nan * (1j)) + else: + hoppings_pred[key_term] = np.full((atom_num_orbital[i], atom_num_orbital[j]), np.nan) + if kernel.spinful: + hoppings_pred[key_term][orbital_i, orbital_j] = output[index][index_orbital * 8 + 0] + output[index][index_orbital * 8 + 1] * 1j + hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = output[index][index_orbital * 8 + 2] + output[index][index_orbital * 8 + 3] * 1j + hoppings_pred[key_term][orbital_i, atom_num_orbital[j] + orbital_j] = output[index][index_orbital * 8 + 4] + output[index][index_orbital * 8 + 5] * 1j + hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, orbital_j] = output[index][index_orbital * 8 + 6] + output[index][index_orbital * 8 + 7] * 1j + else: + hoppings_pred[key_term][orbital_i, orbital_j] = output[index][index_orbital] # about output shape w/ or w/o soc, see graph.py line 164, and kernel.py line 281. + else: + if 'edge_index' not in block_without_restoration: + assert index_model == 0 + block_without_restoration['edge_index'] = batch.edge_index + block_without_restoration['edge_attr'] = batch.edge_attr + block_without_restoration[f'output_{index_model}'] = output.numpy() + with open(os.path.join(output_dir, 'block_without_restoration', f'orbital_{index_model}.json'), 'w') as orbital_f: + json.dump(kernel.orbital, orbital_f, indent=4) + index_model += 1 + sys.stdout = sys.stdout.terminal + sys.stderr = sys.stderr.terminal + + if restore_blocks_py: + for hamiltonian in hoppings_pred.values(): + assert np.all(np.isnan(hamiltonian) == False) + write_ham_h5(hoppings_pred, path=os.path.join(output_dir, 'rh_pred.h5')) + else: + block_without_restoration['num_model'] = index_model + write_ham_h5(block_without_restoration, path=os.path.join(output_dir, 'block_without_restoration', 'block_without_restoration.h5')) + with open(os.path.join(output_dir, "info.json"), 'w') as info_f: + json.dump({ + "isspinful": predict_spinful + }, info_f) + + +def predict_with_grad(input_dir: str, output_dir: str, disable_cuda: bool, device: str, + huge_structure: bool, trained_model_dirs: Union[str, List[str]]): + atom_num_orbital, orbital_types = load_orbital_types(os.path.join(input_dir, 'orbital_types.dat'), return_orbital_types=True) + + if isinstance(trained_model_dirs, str): + trained_model_dirs = [trained_model_dirs] + assert isinstance(trained_model_dirs, list) + os.makedirs(output_dir, exist_ok=True) + predict_spinful = None + + read_structure_flag = False + rh_dict = {} + hamiltonians_pred = {} + hamiltonians_grad_pred = {} + + for trained_model_dir in tqdm.tqdm(trained_model_dirs): + old_version = False + assert os.path.exists(os.path.join(trained_model_dir, 'config.ini')) + if os.path.exists(os.path.join(trained_model_dir, 'best_model.pt')) is False: + old_version = True + assert os.path.exists(os.path.join(trained_model_dir, 'best_model.pkl')) + assert os.path.exists(os.path.join(trained_model_dir, 'src')) + + config = ConfigParser() + config.read(os.path.join(os.path.dirname(os.path.dirname(__file__)), 'default.ini')) + config.read(os.path.join(trained_model_dir, 'config.ini')) + config.set('basic', 'save_dir', os.path.join(output_dir, 'pred_ham_std')) + config.set('basic', 'disable_cuda', str(disable_cuda)) + config.set('basic', 'device', str(device)) + config.set('basic', 'save_to_time_folder', 'False') + config.set('basic', 'tb_writer', 'False') + config.set('train', 'pretrained', '') + config.set('train', 'resume', '') + + kernel = DeepHKernel(config) + if old_version is False: + checkpoint = kernel.build_model(trained_model_dir, old_version) + else: + warnings.warn('You are using the trained model with an old version') + checkpoint = torch.load( + os.path.join(trained_model_dir, 'best_model.pkl'), + map_location=kernel.device + ) + for key in ['index_to_Z', 'Z_to_index', 'spinful']: + if key in checkpoint: + setattr(kernel, key, checkpoint[key]) + if hasattr(kernel, 'index_to_Z') is False: + kernel.index_to_Z = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'Z_to_index') is False: + kernel.Z_to_index = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'spinful') is False: + kernel.spinful = False + kernel.num_species = len(kernel.index_to_Z) + print("=> load best checkpoint (epoch {})".format(checkpoint['epoch'])) + print(f"=> Atomic types: {kernel.index_to_Z.tolist()}, " + f"spinful: {kernel.spinful}, the number of atomic types: {len(kernel.index_to_Z)}.") + kernel.build_model(trained_model_dir, old_version) + kernel.model.load_state_dict(checkpoint['state_dict']) + + if predict_spinful is None: + predict_spinful = kernel.spinful + else: + assert predict_spinful == kernel.spinful, "Different models' spinful are not compatible" + + if read_structure_flag is False: + read_structure_flag = True + structure = Structure(np.loadtxt(os.path.join(input_dir, 'lat.dat')).T, + np.loadtxt(os.path.join(input_dir, 'element.dat')), + np.loadtxt(os.path.join(input_dir, 'site_positions.dat')).T, + coords_are_cartesian=True, + to_unit_cell=False) + cart_coords = torch.tensor(structure.cart_coords, dtype=torch.get_default_dtype(), requires_grad=True, device=kernel.device) + num_atom = cart_coords.shape[0] + frac_coords = torch.tensor(structure.frac_coords, dtype=torch.get_default_dtype()) + numbers = kernel.Z_to_index[torch.tensor(structure.atomic_numbers)] + structure.lattice.matrix.setflags(write=True) + lattice = torch.tensor(structure.lattice.matrix, dtype=torch.get_default_dtype()) + inv_lattice = torch.inverse(lattice) + + fid_rc = get_rc(input_dir, None, radius=-1, create_from_DFT=True, if_require_grad=True, cart_coords=cart_coords) + + assert kernel.config.getboolean('graph', 'new_sp', fallback=False) + data = get_graph(cart_coords.to(kernel.device), frac_coords, numbers, 0, + r=kernel.config.getfloat('graph', 'radius'), + max_num_nbr=kernel.config.getint('graph', 'max_num_nbr'), + numerical_tol=1e-8, lattice=lattice, default_dtype_torch=torch.get_default_dtype(), + tb_folder=input_dir, interface="h5_rc_only", + num_l=kernel.config.getint('network', 'num_l'), + create_from_DFT=kernel.config.getboolean('graph', 'create_from_DFT', fallback=True), + if_lcmp_graph=kernel.config.getboolean('graph', 'if_lcmp_graph', fallback=True), + separate_onsite=kernel.separate_onsite, + target=kernel.config.get('basic', 'target'), huge_structure=huge_structure, + if_new_sp=True, if_require_grad=True, fid_rc=fid_rc) + batch, subgraph = collate_fn([data]) + sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index = subgraph + + torch_dtype, torch_dtype_real, torch_dtype_complex = dtype_dict[torch.get_default_dtype()] + rotate_kernel = Rotate(torch_dtype, torch_dtype_real=torch_dtype_real, + torch_dtype_complex=torch_dtype_complex, + device=kernel.device, spinful=kernel.spinful) + + output = kernel.model(batch.x, batch.edge_index.to(kernel.device), + batch.edge_attr, + batch.batch.to(kernel.device), + sub_atom_idx.to(kernel.device), sub_edge_idx.to(kernel.device), + sub_edge_ang, sub_index.to(kernel.device), + huge_structure=huge_structure) + + index_for_matrix_block_real_dict = {} # key is atomic number pair + if kernel.spinful: + index_for_matrix_block_imag_dict = {} # key is atomic number pair + + for index in range(batch.edge_attr.shape[0]): + R = torch.round(batch.edge_attr[index, 4:7].cpu() @ inv_lattice - batch.edge_attr[index, 7:10].cpu() @ inv_lattice).int().tolist() + i, j = batch.edge_index[:, index] + key_tensor = torch.tensor([*R, i, j]) + numbers_pair = (kernel.index_to_Z[numbers[i]].item(), kernel.index_to_Z[numbers[j]].item()) + if numbers_pair not in index_for_matrix_block_real_dict: + if not kernel.spinful: + index_for_matrix_block_real = torch.full((atom_num_orbital[i], atom_num_orbital[j]), -1) + else: + index_for_matrix_block_real = torch.full((2 * atom_num_orbital[i], 2 * atom_num_orbital[j]), -1) + index_for_matrix_block_imag = torch.full((2 * atom_num_orbital[i], 2 * atom_num_orbital[j]), -1) + for index_orbital, orbital_dict in enumerate(kernel.orbital): + if f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}' not in orbital_dict: + continue + orbital_i, orbital_j = orbital_dict[f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}'] + if not kernel.spinful: + index_for_matrix_block_real[orbital_i, orbital_j] = index_orbital + else: + index_for_matrix_block_real[orbital_i, orbital_j] = index_orbital * 8 + 0 + index_for_matrix_block_imag[orbital_i, orbital_j] = index_orbital * 8 + 1 + index_for_matrix_block_real[atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 2 + index_for_matrix_block_imag[atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 3 + index_for_matrix_block_real[orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 4 + index_for_matrix_block_imag[orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 5 + index_for_matrix_block_real[atom_num_orbital[i] + orbital_i, orbital_j] = index_orbital * 8 + 6 + index_for_matrix_block_imag[atom_num_orbital[i] + orbital_i, orbital_j] = index_orbital * 8 + 7 + assert torch.all(index_for_matrix_block_real != -1), 'json string "orbital" should be complete for Hamiltonian grad' + if kernel.spinful: + assert torch.all(index_for_matrix_block_imag != -1), 'json string "orbital" should be complete for Hamiltonian grad' + + index_for_matrix_block_real_dict[numbers_pair] = index_for_matrix_block_real + if kernel.spinful: + index_for_matrix_block_imag_dict[numbers_pair] = index_for_matrix_block_imag + else: + index_for_matrix_block_real = index_for_matrix_block_real_dict[numbers_pair] + if kernel.spinful: + index_for_matrix_block_imag = index_for_matrix_block_imag_dict[numbers_pair] + + if not kernel.spinful: + rh_dict[key_tensor] = output[index][index_for_matrix_block_real] + else: + rh_dict[key_tensor] = output[index][index_for_matrix_block_real] + 1j * output[index][index_for_matrix_block_imag] + + sys.stdout = sys.stdout.terminal + sys.stderr = sys.stderr.terminal + + print("=> Hamiltonian has been predicted, calculate the grad...") + for key_tensor, rotated_hamiltonian in tqdm.tqdm(rh_dict.items()): + atom_i = key_tensor[3] + atom_j = key_tensor[4] + assert atom_i >= 0 + assert atom_i < num_atom + assert atom_j >= 0 + assert atom_j < num_atom + key_str = str(list([key_tensor[0].item(), key_tensor[1].item(), key_tensor[2].item(), atom_i.item() + 1, atom_j.item() + 1])) + assert key_str in fid_rc, f'Can not found the key "{key_str}" in rc.h5' + # rotation_matrix = torch.tensor(fid_rc[key_str], dtype=torch_dtype_real, device=kernel.device).T + rotation_matrix = fid_rc[key_str].T + hamiltonian = rotate_kernel.rotate_openmx_H(rotated_hamiltonian, rotation_matrix, orbital_types[atom_i], orbital_types[atom_j]) + hamiltonians_pred[key_str] = hamiltonian.detach().cpu() + assert kernel.spinful is False # 检查soc时是否正确 + assert len(hamiltonian.shape) == 2 + dim_1, dim_2 = hamiltonian.shape[:] + assert key_str not in hamiltonians_grad_pred + if not kernel.spinful: + hamiltonians_grad_pred[key_str] = np.full((dim_1, dim_2, num_atom, 3), np.nan) + else: + hamiltonians_grad_pred[key_str] = np.full((2 * dim_1, 2 * dim_2, num_atom, 3), np.nan + 1j * np.nan) + + write_ham_h5(hamiltonians_pred, path=os.path.join(output_dir, 'hamiltonians_pred.h5')) + write_ham_h5(hamiltonians_grad_pred, path=os.path.join(output_dir, 'hamiltonians_grad_pred.h5')) + with open(os.path.join(output_dir, "info.json"), 'w') as info_f: + json.dump({ + "isspinful": predict_spinful + }, info_f) + fid_rc.close() diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/restore_blocks.jl b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/restore_blocks.jl new file mode 100644 index 0000000000000000000000000000000000000000..9e1eb75c2c4f2594a62c72f1f305723b65b960dd --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/restore_blocks.jl @@ -0,0 +1,115 @@ +using JSON +using LinearAlgebra +using DelimitedFiles +using HDF5 +using ArgParse + + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "path of block_without_restoration, element.dat, site_positions.dat, orbital_types.dat, and info.json" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "path of output rh_pred.h5" + arg_type = String + default = "./" + end + return parse_args(s) +end +parsed_args = parse_commandline() + + +function _create_dict_h5(filename::String) + fid = h5open(filename, "r") + T = eltype(fid[keys(fid)[1]]) + d_out = Dict{Array{Int64,1}, Array{T, 2}}() + for key in keys(fid) + data = read(fid[key]) + nk = map(x -> parse(Int64, convert(String, x)), split(key[2 : length(key) - 1], ',')) + d_out[nk] = permutedims(data) + end + close(fid) + return d_out +end + + +if isfile(joinpath(parsed_args["input_dir"],"info.json")) + spinful = JSON.parsefile(joinpath(parsed_args["input_dir"],"info.json"))["isspinful"] +else + spinful = false +end + +spinful = JSON.parsefile(joinpath(parsed_args["input_dir"],"info.json"))["isspinful"] +numbers = readdlm(joinpath(parsed_args["input_dir"], "element.dat"), Int64) +lattice = readdlm(joinpath(parsed_args["input_dir"], "lat.dat")) +inv_lattice = inv(lattice) +site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat")) +nsites = size(site_positions, 2) +orbital_types_f = open(joinpath(parsed_args["input_dir"], "orbital_types.dat"), "r") +site_norbits = zeros(nsites) +orbital_types = Vector{Vector{Int64}}() +for index_site = 1:nsites + orbital_type = parse.(Int64, split(readline(orbital_types_f))) + push!(orbital_types, orbital_type) +end +site_norbits = (x->sum(x .* 2 .+ 1)).(orbital_types) * (1 + spinful) +atom_num_orbital = (x->sum(x .* 2 .+ 1)).(orbital_types) + +fid = h5open(joinpath(parsed_args["input_dir"], "block_without_restoration", "block_without_restoration.h5"), "r") +num_model = read(fid["num_model"]) +T_pytorch = eltype(fid["output_0"]) +if spinful + T_Hamiltonian = Complex{T_pytorch} +else + T_Hamiltonian = T_pytorch +end +hoppings_pred = Dict{Array{Int64,1}, Array{T_Hamiltonian, 2}}() +println("Found $num_model models, spinful:$spinful") +edge_attr = read(fid["edge_attr"]) +edge_index = read(fid["edge_index"]) +for index_model in 0:(num_model-1) + output = read(fid["output_$index_model"]) + orbital = JSON.parsefile(joinpath(parsed_args["input_dir"], "block_without_restoration", "orbital_$index_model.json")) + orbital = convert(Vector{Dict{String, Vector{Int}}}, orbital) + for index in 1:size(edge_index, 1) + R = Int.(round.(inv_lattice * edge_attr[5:7, index] - inv_lattice * edge_attr[8:10, index])) + i = edge_index[index, 1] + 1 + j = edge_index[index, 2] + 1 + key_term = cat(R, i, j, dims=1) + for (index_orbital, orbital_dict) in enumerate(orbital) + atomic_number_pair = "$(numbers[i]) $(numbers[j])" + if !(atomic_number_pair ∈ keys(orbital_dict)) + continue + end + orbital_i, orbital_j = orbital_dict[atomic_number_pair] + orbital_i += 1 + orbital_j += 1 + + if !(key_term ∈ keys(hoppings_pred)) + if spinful + hoppings_pred[key_term] = fill(NaN + NaN * im, 2 * atom_num_orbital[i], 2 * atom_num_orbital[j]) + else + hoppings_pred[key_term] = fill(NaN, atom_num_orbital[i], atom_num_orbital[j]) + end + end + if spinful + hoppings_pred[key_term][orbital_i, orbital_j] = output[index_orbital * 8 - 7, index] + output[index_orbital * 8 - 6, index] * im + hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = output[index_orbital * 8 - 5, index] + output[index_orbital * 8 - 4, index] * im + hoppings_pred[key_term][orbital_i, atom_num_orbital[j] + orbital_j] = output[index_orbital * 8 - 3, index] + output[index_orbital * 8 - 2, index] * im + hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, orbital_j] = output[index_orbital * 8 - 1, index] + output[index_orbital * 8, index] * im + else + hoppings_pred[key_term][orbital_i, orbital_j] = output[index_orbital, index] + end + end + end +end +close(fid) + +h5open(joinpath(parsed_args["output_dir"], "rh_pred.h5"), "w") do fid + for (key, rh_pred) in hoppings_pred + write(fid, string(key), permutedims(rh_pred)) + end +end diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/sparse_calc.jl b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/sparse_calc.jl new file mode 100644 index 0000000000000000000000000000000000000000..466031d64f6566877ba64e613b1028296809930a --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/sparse_calc.jl @@ -0,0 +1,412 @@ +using DelimitedFiles, LinearAlgebra, JSON +using HDF5 +using ArgParse +using SparseArrays +using Pardiso, Arpack, LinearMaps +using JLD +# BLAS.set_num_threads(1) + +const ev2Hartree = 0.036749324533634074 +const Bohr2Ang = 0.529177249 +const default_dtype = Complex{Float64} + + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "path of rlat.dat, orbital_types.dat, site_positions.dat, hamiltonians_pred.h5, and overlaps.h5" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "path of output openmx.Band" + arg_type = String + default = "./" + "--config" + help = "config file in the format of JSON" + arg_type = String + "--ill_project" + help = "projects out the eigenvectors of the overlap matrix that correspond to eigenvalues smaller than ill_threshold" + arg_type = Bool + default = true + "--ill_threshold" + help = "threshold for ill_project" + arg_type = Float64 + default = 5e-4 + end + return parse_args(s) +end + + +function _create_dict_h5(filename::String) + fid = h5open(filename, "r") + T = eltype(fid[keys(fid)[1]]) + d_out = Dict{Array{Int64,1}, Array{T, 2}}() + for key in keys(fid) + data = read(fid[key]) + nk = map(x -> parse(Int64, convert(String, x)), split(key[2 : length(key) - 1], ',')) + d_out[nk] = permutedims(data) + end + close(fid) + return d_out +end + + +# The function construct_linear_map below is come from https://discourse.julialang.org/t/smallest-magnitude-eigenvalues-of-the-generalized-eigenvalue-equation-for-a-large-sparse-matrix/75485/11 +function construct_linear_map(H, S) + ps = MKLPardisoSolver() + set_matrixtype!(ps, Pardiso.COMPLEX_HERM_INDEF) + pardisoinit(ps) + fix_iparm!(ps, :N) + H_pardiso = get_matrix(ps, H, :N) + b = rand(ComplexF64, size(H, 1)) + set_phase!(ps, Pardiso.ANALYSIS) + pardiso(ps, H_pardiso, b) + set_phase!(ps, Pardiso.NUM_FACT) + pardiso(ps, H_pardiso, b) + return ( + LinearMap{ComplexF64}( + (y, x) -> begin + set_phase!(ps, Pardiso.SOLVE_ITERATIVE_REFINE) + pardiso(ps, y, H_pardiso, S * x) + end, + size(H, 1); + ismutating=true + ), + ps + ) +end + + +function genlist(x) + return collect(range(x[1], stop = x[2], length = Int64(x[3]))) +end + + +function k_data2num_ks(kdata::AbstractString) + return parse(Int64,split(kdata)[1]) +end + + +function k_data2kpath(kdata::AbstractString) + return map(x->parse(Float64,x), split(kdata)[2:7]) +end + + +function std_out_array(a::AbstractArray) + return string(map(x->string(x," "),a)...) +end + + +function constructmeshkpts(nkmesh::Vector{Int64}; offset::Vector{Float64}=[0.0, 0.0, 0.0], + k1::Vector{Float64}=[0.0, 0.0, 0.0], k2::Vector{Float64}=[1.0, 1.0, 1.0]) + length(nkmesh) == 3 || throw(ArgumentError("nkmesh in wrong size.")) + nkpts = prod(nkmesh) + kpts = zeros(3, nkpts) + ik = 1 + for ikx in 1:nkmesh[1], iky in 1:nkmesh[2], ikz in 1:nkmesh[3] + kpts[:, ik] = [ + (ikx-1)/nkmesh[1]*(k2[1]-k1[1])+k1[1], + (iky-1)/nkmesh[2]*(k2[2]-k1[2])+k1[2], + (ikz-1)/nkmesh[3]*(k2[3]-k1[3])+k1[3] + ] + ik += 1 + end + return kpts.+offset +end + + +function main() + parsed_args = parse_commandline() + + println(parsed_args["config"]) + config = JSON.parsefile(parsed_args["config"]) + calc_job = config["calc_job"] + ill_project = parsed_args["ill_project"] + ill_threshold = parsed_args["ill_threshold"] + + if isfile(joinpath(parsed_args["input_dir"],"info.json")) + spinful = JSON.parsefile(joinpath(parsed_args["input_dir"],"info.json"))["isspinful"] + else + spinful = false + end + + site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat")) + nsites = size(site_positions, 2) + + orbital_types_f = open(joinpath(parsed_args["input_dir"], "orbital_types.dat"), "r") + site_norbits = zeros(nsites) + orbital_types = Vector{Vector{Int64}}() + for index_site = 1:nsites + orbital_type = parse.(Int64, split(readline(orbital_types_f))) + push!(orbital_types, orbital_type) + end + site_norbits = (x->sum(x .* 2 .+ 1)).(orbital_types) * (1 + spinful) + norbits = sum(site_norbits) + site_norbits_cumsum = cumsum(site_norbits) + + rlat = readdlm(joinpath(parsed_args["input_dir"], "rlat.dat")) + + + if isfile(joinpath(parsed_args["input_dir"], "sparse_matrix.jld")) + @info string("read sparse matrix from ", parsed_args["input_dir"], "/sparse_matrix.jld") + H_R = load(joinpath(parsed_args["input_dir"], "sparse_matrix.jld"), "H_R") + S_R = load(joinpath(parsed_args["input_dir"], "sparse_matrix.jld"), "S_R") + else + @info "read h5" + begin_time = time() + hamiltonians_pred = _create_dict_h5(joinpath(parsed_args["input_dir"], "hamiltonians_pred.h5")) + overlaps = _create_dict_h5(joinpath(parsed_args["input_dir"], "overlaps.h5")) + println("Time for reading h5: ", time() - begin_time, "s") + + I_R = Dict{Vector{Int64}, Vector{Int64}}() + J_R = Dict{Vector{Int64}, Vector{Int64}}() + H_V_R = Dict{Vector{Int64}, Vector{default_dtype}}() + S_V_R = Dict{Vector{Int64}, Vector{default_dtype}}() + + @info "construct sparse matrix in the format of COO" + begin_time = time() + for key in collect(keys(hamiltonians_pred)) + hamiltonian_pred = hamiltonians_pred[key] + if (key ∈ keys(overlaps)) + overlap = overlaps[key] + if spinful + overlap = vcat(hcat(overlap,zeros(size(overlap))),hcat(zeros(size(overlap)),overlap)) # the readout overlap matrix only contains the upper-left block # TODO maybe drop the zeros? + end + else + # continue + overlap = zero(hamiltonian_pred) + end + R = key[1:3]; atom_i=key[4]; atom_j=key[5] + + @assert (site_norbits[atom_i], site_norbits[atom_j]) == size(hamiltonian_pred) + @assert (site_norbits[atom_i], site_norbits[atom_j]) == size(overlap) + if !(R ∈ keys(I_R)) + I_R[R] = Vector{Int64}() + J_R[R] = Vector{Int64}() + H_V_R[R] = Vector{default_dtype}() + S_V_R[R] = Vector{default_dtype}() + end + for block_matrix_i in 1:site_norbits[atom_i] + for block_matrix_j in 1:site_norbits[atom_j] + coo_i = site_norbits_cumsum[atom_i] - site_norbits[atom_i] + block_matrix_i + coo_j = site_norbits_cumsum[atom_j] - site_norbits[atom_j] + block_matrix_j + push!(I_R[R], coo_i) + push!(J_R[R], coo_j) + push!(H_V_R[R], hamiltonian_pred[block_matrix_i, block_matrix_j]) + push!(S_V_R[R], overlap[block_matrix_i, block_matrix_j]) + end + end + end + println("Time for constructing sparse matrix in the format of COO: ", time() - begin_time, "s") + + @info "convert sparse matrix to the format of CSC" + begin_time = time() + H_R = Dict{Vector{Int64}, SparseMatrixCSC{default_dtype, Int64}}() + S_R = Dict{Vector{Int64}, SparseMatrixCSC{default_dtype, Int64}}() + + for R in keys(I_R) + H_R[R] = sparse(I_R[R], J_R[R], H_V_R[R], norbits, norbits) + S_R[R] = sparse(I_R[R], J_R[R], S_V_R[R], norbits, norbits) + end + println("Time for converting to the format of CSC: ", time() - begin_time, "s") + + save(joinpath(parsed_args["input_dir"], "sparse_matrix.jld"), "H_R", H_R, "S_R", S_R) + end + + if calc_job == "band" + which_k = config["which_k"] # which k point to calculate, start counting from 1, 0 for all k points + fermi_level = config["fermi_level"] + max_iter = config["max_iter"] + num_band = config["num_band"] + k_data = config["k_data"] + + @info "calculate bands" + num_ks = k_data2num_ks.(k_data) + kpaths = k_data2kpath.(k_data) + + egvals = zeros(Float64, num_band, sum(num_ks)[1]) + + begin_time = time() + idx_k = 1 + for i = 1:size(kpaths, 1) + kpath = kpaths[i] + pnkpts = num_ks[i] + kxs = LinRange(kpath[1], kpath[4], pnkpts) + kys = LinRange(kpath[2], kpath[5], pnkpts) + kzs = LinRange(kpath[3], kpath[6], pnkpts) + for (kx, ky, kz) in zip(kxs, kys, kzs) + if which_k == 0 || which_k == idx_k + H_k = spzeros(default_dtype, norbits, norbits) + S_k = spzeros(default_dtype, norbits, norbits) + for R in keys(H_R) + H_k += H_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + S_k += S_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + end + S_k = (S_k + S_k') / 2 + H_k = (H_k + H_k') / 2 + if ill_project + lm, ps = construct_linear_map(Hermitian(H_k) - (fermi_level) * Hermitian(S_k), Hermitian(S_k)) + println("Time for No.$idx_k matrix factorization: ", time() - begin_time, "s") + egval_sub_inv, egvec_sub = eigs(lm, nev=num_band, which=:LM, ritzvec=true, maxiter=max_iter) + set_phase!(ps, Pardiso.RELEASE_ALL) + pardiso(ps) + egval_sub = real(1 ./ egval_sub_inv) .+ (fermi_level) + + # orthogonalize the eigenvectors + egvec_sub_qr = qr(egvec_sub) + egvec_sub = convert(Matrix{default_dtype}, egvec_sub_qr.Q) + + S_k_sub = egvec_sub' * S_k * egvec_sub + (egval_S, egvec_S) = eigen(Hermitian(S_k_sub)) + # egvec_S: shape (num_basis, num_bands) + project_index = abs.(egval_S) .> ill_threshold + if sum(project_index) != length(project_index) + H_k_sub = egvec_sub' * H_k * egvec_sub + egvec_S = egvec_S[:, project_index] + @warn "ill-conditioned eigenvalues detected, projected out $(length(project_index) - sum(project_index)) eigenvalues" + H_k_sub = egvec_S' * H_k_sub * egvec_S + S_k_sub = egvec_S' * S_k_sub * egvec_S + (egval, egvec) = eigen(Hermitian(H_k_sub), Hermitian(S_k_sub)) + egval = vcat(egval, fill(1e4, length(project_index) - sum(project_index))) + egvec = egvec_S * egvec + egvec = egvec_sub * egvec + else + egval = egval_sub + end + else + lm, ps = construct_linear_map(Hermitian(H_k) - (fermi_level) * Hermitian(S_k), Hermitian(S_k)) + println("Time for No.$idx_k matrix factorization: ", time() - begin_time, "s") + egval_inv, egvec = eigs(lm, nev=num_band, which=:LM, ritzvec=false, maxiter=max_iter) + set_phase!(ps, Pardiso.RELEASE_ALL) + pardiso(ps) + egval = real(1 ./ egval_inv) .+ (fermi_level) + # egval = real(eigs(H_k, S_k, nev=num_band, sigma=(fermi_level + lowest_band), which=:LR, ritzvec=false, maxiter=max_iter)[1]) + end + egvals[:, idx_k] = egval + if which_k == 0 + # println(egval .- fermi_level) + else + open(joinpath(parsed_args["output_dir"], "kpoint.dat"), "w") do f + writedlm(f, [kx, ky, kz]) + end + open(joinpath(parsed_args["output_dir"], "egval.dat"), "w") do f + writedlm(f, egval) + end + end + egvals[:, idx_k] = egval + println("Time for solving No.$idx_k eigenvalues at k = ", [kx, ky, kz], ": ", time() - begin_time, "s") + end + idx_k += 1 + end + end + + # output in openmx band format + f = open(joinpath(parsed_args["output_dir"], "openmx.Band"),"w") + println(f, num_band, " ", 0, " ", ev2Hartree * fermi_level) + openmx_rlat = reshape((rlat .* Bohr2Ang), 1, :) + println(f, std_out_array(openmx_rlat)) + println(f, length(k_data)) + for line in k_data + println(f,line) + end + idx_k = 1 + for i = 1:size(kpaths, 1) + pnkpts = num_ks[i] + kstart = kpaths[i][1:3] + kend = kpaths[i][4:6] + k_list = zeros(Float64,pnkpts,3) + for alpha = 1:3 + k_list[:,alpha] = genlist([kstart[alpha],kend[alpha],pnkpts]) + end + for j = 1:pnkpts + kvec = k_list[j,:] + println(f, num_band, " ", std_out_array(kvec)) + println(f, std_out_array(ev2Hartree * egvals[:, idx_k])) + idx_k += 1 + end + end + close(f) + elseif calc_job == "dos" + fermi_level = config["fermi_level"] + max_iter = config["max_iter"] + num_band = config["num_band"] + nkmesh = convert(Array{Int64,1}, config["kmesh"]) + ks = constructmeshkpts(nkmesh) + nks = size(ks, 2) + + egvals = zeros(Float64, num_band, nks) + begin_time = time() + for idx_k in 1:nks + kx, ky, kz = ks[:, idx_k] + + H_k = spzeros(default_dtype, norbits, norbits) + S_k = spzeros(default_dtype, norbits, norbits) + for R in keys(H_R) + H_k += H_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + S_k += S_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + end + S_k = (S_k + S_k') / 2 + H_k = (H_k + H_k') / 2 + if ill_project + lm, ps = construct_linear_map(Hermitian(H_k) - (fermi_level) * Hermitian(S_k), Hermitian(S_k)) + println("Time for No.$idx_k matrix factorization: ", time() - begin_time, "s") + egval_sub_inv, egvec_sub = eigs(lm, nev=num_band, which=:LM, ritzvec=true, maxiter=max_iter) + set_phase!(ps, Pardiso.RELEASE_ALL) + pardiso(ps) + egval_sub = real(1 ./ egval_sub_inv) .+ (fermi_level) + + # orthogonalize the eigenvectors + egvec_sub_qr = qr(egvec_sub) + egvec_sub = convert(Matrix{default_dtype}, egvec_sub_qr.Q) + + S_k_sub = egvec_sub' * S_k * egvec_sub + (egval_S, egvec_S) = eigen(Hermitian(S_k_sub)) + # egvec_S: shape (num_basis, num_bands) + project_index = abs.(egval_S) .> ill_threshold + if sum(project_index) != length(project_index) + H_k_sub = egvec_sub' * H_k * egvec_sub + egvec_S = egvec_S[:, project_index] + @warn "ill-conditioned eigenvalues detected, projected out $(length(project_index) - sum(project_index)) eigenvalues" + H_k_sub = egvec_S' * H_k_sub * egvec_S + S_k_sub = egvec_S' * S_k_sub * egvec_S + (egval, egvec) = eigen(Hermitian(H_k_sub), Hermitian(S_k_sub)) + egval = vcat(egval, fill(1e4, length(project_index) - sum(project_index))) + egvec = egvec_S * egvec + egvec = egvec_sub * egvec + else + egval = egval_sub + end + else + lm, ps = construct_linear_map(Hermitian(H_k) - (fermi_level) * Hermitian(S_k), Hermitian(S_k)) + println("Time for No.$idx_k matrix factorization: ", time() - begin_time, "s") + egval_inv, egvec = eigs(lm, nev=num_band, which=:LM, ritzvec=false, maxiter=max_iter) + set_phase!(ps, Pardiso.RELEASE_ALL) + pardiso(ps) + egval = real(1 ./ egval_inv) .+ (fermi_level) + # egval = real(eigs(H_k, S_k, nev=num_band, sigma=(fermi_level + lowest_band), which=:LR, ritzvec=false, maxiter=max_iter)[1]) + end + egvals[:, idx_k] = egval + println("Time for solving No.$idx_k eigenvalues at k = ", [kx, ky, kz], ": ", time() - begin_time, "s") + end + + open(joinpath(parsed_args["output_dir"], "egvals.dat"), "w") do f + writedlm(f, egvals) + end + + ϵ = config["epsilon"] + ωs = genlist(config["omegas"]) + nωs = length(ωs) + dos = zeros(nωs) + factor = 1/((2π)^3*ϵ*√π) + for idx_k in 1:nks, idx_band in 1:num_band, (idx_ω, ω) in enumerate(ωs) + dos[idx_ω] += exp(-(egvals[idx_band, idx_k] - ω - fermi_level) ^ 2 / ϵ ^ 2) * factor + end + open(joinpath(parsed_args["output_dir"], "dos.dat"), "w") do f + writedlm(f, [ωs dos]) + end + end +end + + +main() diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/kernel.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/kernel.py new file mode 100644 index 0000000000000000000000000000000000000000..8e7ab196125c813959c595873b10eb7405916580 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/kernel.py @@ -0,0 +1,844 @@ +import json +import os +from inspect import signature +import time +import csv +import sys +import shutil +import random +import warnings +from math import sqrt +from itertools import islice +from configparser import ConfigParser + +import torch +import torch.optim as optim +from torch import package +from torch.nn import MSELoss +from torch.optim.lr_scheduler import MultiStepLR, ReduceLROnPlateau, CyclicLR +from torch.utils.data import SubsetRandomSampler, DataLoader +from torch.nn.utils import clip_grad_norm_ +from torch.utils.tensorboard import SummaryWriter +from torch_scatter import scatter_add +import numpy as np +from psutil import cpu_count + +from .data import HData +from .graph import Collater +from .utils import Logger, save_model, LossRecord, MaskMSELoss, Transform + + +class DeepHKernel: + def __init__(self, config: ConfigParser): + self.config = config + + # basic config + if config.getboolean('basic', 'save_to_time_folder'): + config.set('basic', 'save_dir', + os.path.join(config.get('basic', 'save_dir'), + str(time.strftime('%Y-%m-%d_%H-%M-%S', time.localtime(time.time()))))) + assert not os.path.exists(config.get('basic', 'save_dir')) + os.makedirs(config.get('basic', 'save_dir'), exist_ok=True) + + sys.stdout = Logger(os.path.join(config.get('basic', 'save_dir'), "result.txt")) + sys.stderr = Logger(os.path.join(config.get('basic', 'save_dir'), "stderr.txt")) + self.if_tensorboard = config.getboolean('basic', 'tb_writer') + if self.if_tensorboard: + self.tb_writer = SummaryWriter(os.path.join(config.get('basic', 'save_dir'), "tensorboard")) + src_dir = os.path.join(config.get('basic', 'save_dir'), "src") + os.makedirs(src_dir, exist_ok=True) + try: + shutil.copytree(os.path.dirname(__file__), os.path.join(src_dir, 'deeph')) + except: + warnings.warn("Unable to copy scripts") + if not config.getboolean('basic', 'disable_cuda'): + self.device = torch.device(config.get('basic', 'device') if torch.cuda.is_available() else 'cpu') + else: + self.device = torch.device('cpu') + config.set('basic', 'device', str(self.device)) + if config.get('hyperparameter', 'dtype') == 'float32': + default_dtype_torch = torch.float32 + elif config.get('hyperparameter', 'dtype') == 'float16': + default_dtype_torch = torch.float16 + elif config.get('hyperparameter', 'dtype') == 'float64': + default_dtype_torch = torch.float64 + else: + raise ValueError('Unknown dtype: {}'.format(config.get('hyperparameter', 'dtype'))) + np.seterr(all='raise') + np.seterr(under='warn') + np.set_printoptions(precision=8, linewidth=160) + torch.set_default_dtype(default_dtype_torch) + torch.set_printoptions(precision=8, linewidth=160, threshold=np.inf) + np.random.seed(config.getint('basic', 'seed')) + torch.manual_seed(config.getint('basic', 'seed')) + torch.cuda.manual_seed_all(config.getint('basic', 'seed')) + random.seed(config.getint('basic', 'seed')) + torch.backends.cudnn.benchmark = False + torch.backends.cudnn.deterministic = True + torch.cuda.empty_cache() + + if config.getint('basic', 'num_threads', fallback=-1) == -1: + if torch.cuda.device_count() == 0: + torch.set_num_threads(cpu_count(logical=False)) + else: + torch.set_num_threads(cpu_count(logical=False) // torch.cuda.device_count()) + else: + torch.set_num_threads(config.getint('basic', 'num_threads')) + + print('====== CONFIG ======') + for section_k, section_v in islice(config.items(), 1, None): + print(f'[{section_k}]') + for k, v in section_v.items(): + print(f'{k}={v}') + print('') + config.write(open(os.path.join(config.get('basic', 'save_dir'), 'config.ini'), "w")) + + self.if_lcmp = self.config.getboolean('network', 'if_lcmp', fallback=True) + self.if_lcmp_graph = self.config.getboolean('graph', 'if_lcmp_graph', fallback=True) + self.new_sp = self.config.getboolean('graph', 'new_sp', fallback=False) + self.separate_onsite = self.config.getboolean('graph', 'separate_onsite', fallback=False) + if self.if_lcmp == True: + assert self.if_lcmp_graph == True + self.target = self.config.get('basic', 'target') + if self.target == 'O_ij': + self.O_component = config['basic']['O_component'] + if self.target != 'E_ij' and self.target != 'E_i': + self.orbital = json.loads(config.get('basic', 'orbital')) + self.num_orbital = len(self.orbital) + else: + self.energy_component = config['basic']['energy_component'] + # early_stopping + self.early_stopping_loss_epoch = json.loads(self.config.get('train', 'early_stopping_loss_epoch')) + + def build_model(self, model_pack_dir: str = None, old_version=None): + if model_pack_dir is not None: + assert old_version is not None + if old_version is True: + print(f'import HGNN from {model_pack_dir}') + sys.path.append(model_pack_dir) + from src.deeph import HGNN + else: + imp = package.PackageImporter(os.path.join(model_pack_dir, 'best_model.pt')) + checkpoint = imp.load_pickle('checkpoint', 'model.pkl', map_location=self.device) + self.model = checkpoint['model'] + self.model.to(self.device) + self.index_to_Z = checkpoint["index_to_Z"] + self.Z_to_index = checkpoint["Z_to_index"] + self.spinful = checkpoint["spinful"] + print("=> load best checkpoint (epoch {})".format(checkpoint['epoch'])) + print(f"=> Atomic types: {self.index_to_Z.tolist()}, " + f"spinful: {self.spinful}, the number of atomic types: {len(self.index_to_Z)}.") + if self.target != 'E_ij': + if self.spinful: + self.out_fea_len = self.num_orbital * 8 + else: + self.out_fea_len = self.num_orbital + else: + if self.energy_component == 'both': + self.out_fea_len = 2 + elif self.energy_component in ['xc', 'delta_ee', 'summation']: + self.out_fea_len = 1 + else: + raise ValueError('Unknown energy_component: {}'.format(self.energy_component)) + return checkpoint + else: + from .model import HGNN + + if self.spinful: + if self.target == 'phiVdphi': + raise NotImplementedError("Not yet have support for phiVdphi") + else: + self.out_fea_len = self.num_orbital * 8 + else: + if self.target == 'phiVdphi': + self.out_fea_len = self.num_orbital * 3 + else: + self.out_fea_len = self.num_orbital + + print(f'Output features length of single edge: {self.out_fea_len}') + model_kwargs = dict( + n_elements=self.num_species, + num_species=self.num_species, + in_atom_fea_len=self.config.getint('network', 'atom_fea_len'), + in_vfeats=self.config.getint('network', 'atom_fea_len'), + in_edge_fea_len=self.config.getint('network', 'edge_fea_len'), + in_efeats=self.config.getint('network', 'edge_fea_len'), + out_edge_fea_len=self.out_fea_len, + out_efeats=self.out_fea_len, + num_orbital=self.out_fea_len, + distance_expansion=self.config.get('network', 'distance_expansion'), + gauss_stop=self.config.getfloat('network', 'gauss_stop'), + cutoff=self.config.getfloat('network', 'gauss_stop'), + if_exp=self.config.getboolean('network', 'if_exp'), + if_MultipleLinear=self.config.getboolean('network', 'if_MultipleLinear'), + if_edge_update=self.config.getboolean('network', 'if_edge_update'), + if_lcmp=self.if_lcmp, + normalization=self.config.get('network', 'normalization'), + atom_update_net=self.config.get('network', 'atom_update_net', fallback='CGConv'), + separate_onsite=self.separate_onsite, + num_l=self.config.getint('network', 'num_l'), + trainable_gaussians=self.config.getboolean('network', 'trainable_gaussians', fallback=False), + type_affine=self.config.getboolean('network', 'type_affine', fallback=False), + if_fc_out=False, + ) + parameter_list = list(signature(HGNN.__init__).parameters.keys()) + current_parameter_list = list(model_kwargs.keys()) + for k in current_parameter_list: + if k not in parameter_list: + model_kwargs.pop(k) + if 'num_elements' in parameter_list: + model_kwargs['num_elements'] = self.config.getint('basic', 'max_element') + 1 + self.model = HGNN( + **model_kwargs + ) + + model_parameters = filter(lambda p: p.requires_grad, self.model.parameters()) + params = sum([np.prod(p.size()) for p in model_parameters]) + print("The model you built has: %d parameters" % params) + self.model.to(self.device) + self.load_pretrained() + + def set_train(self): + self.criterion_name = self.config.get('hyperparameter', 'criterion', fallback='MaskMSELoss') + if self.target == "E_i": + self.criterion = MSELoss() + elif self.target == "E_ij": + self.criterion = MSELoss() + self.retain_edge_fea = self.config.getboolean('hyperparameter', 'retain_edge_fea') + self.lambda_Eij = self.config.getfloat('hyperparameter', 'lambda_Eij') + self.lambda_Ei = self.config.getfloat('hyperparameter', 'lambda_Ei') + self.lambda_Etot = self.config.getfloat('hyperparameter', 'lambda_Etot') + if self.retain_edge_fea is False: + assert self.lambda_Eij == 0.0 + else: + if self.criterion_name == 'MaskMSELoss': + self.criterion = MaskMSELoss() + else: + raise ValueError(f'Unknown criterion: {self.criterion_name}') + + learning_rate = self.config.getfloat('hyperparameter', 'learning_rate') + momentum = self.config.getfloat('hyperparameter', 'momentum') + weight_decay = self.config.getfloat('hyperparameter', 'weight_decay') + + model_parameters = filter(lambda p: p.requires_grad, self.model.parameters()) + if self.config.get('hyperparameter', 'optimizer') == 'sgd': + self.optimizer = optim.SGD(model_parameters, lr=learning_rate, weight_decay=weight_decay) + elif self.config.get('hyperparameter', 'optimizer') == 'sgdm': + self.optimizer = optim.SGD(model_parameters, lr=learning_rate, momentum=momentum, weight_decay=weight_decay) + elif self.config.get('hyperparameter', 'optimizer') == 'adam': + self.optimizer = optim.Adam(model_parameters, lr=learning_rate, betas=(0.9, 0.999)) + elif self.config.get('hyperparameter', 'optimizer') == 'adamW': + self.optimizer = optim.AdamW(model_parameters, lr=learning_rate, betas=(0.9, 0.999)) + elif self.config.get('hyperparameter', 'optimizer') == 'adagrad': + self.optimizer = optim.Adagrad(model_parameters, lr=learning_rate) + elif self.config.get('hyperparameter', 'optimizer') == 'RMSprop': + self.optimizer = optim.RMSprop(model_parameters, lr=learning_rate) + elif self.config.get('hyperparameter', 'optimizer') == 'lbfgs': + self.optimizer = optim.LBFGS(model_parameters, lr=0.1) + else: + raise ValueError(f'Unknown optimizer: {self.optimizer}') + + if self.config.get('hyperparameter', 'lr_scheduler') == '': + pass + elif self.config.get('hyperparameter', 'lr_scheduler') == 'MultiStepLR': + lr_milestones = json.loads(self.config.get('hyperparameter', 'lr_milestones')) + self.scheduler = MultiStepLR(self.optimizer, milestones=lr_milestones, gamma=0.2) + elif self.config.get('hyperparameter', 'lr_scheduler') == 'ReduceLROnPlateau': + self.scheduler = ReduceLROnPlateau(self.optimizer, mode='min', factor=0.2, patience=10, + verbose=True, threshold=1e-4, threshold_mode='rel', min_lr=0) + elif self.config.get('hyperparameter', 'lr_scheduler') == 'CyclicLR': + self.scheduler = CyclicLR(self.optimizer, base_lr=learning_rate * 0.1, max_lr=learning_rate, + mode='triangular', step_size_up=50, step_size_down=50, cycle_momentum=False) + else: + raise ValueError('Unknown lr_scheduler: {}'.format(self.config.getfloat('hyperparameter', 'lr_scheduler'))) + self.load_resume() + + def load_pretrained(self): + pretrained = self.config.get('train', 'pretrained') + if pretrained: + if os.path.isfile(pretrained): + checkpoint = torch.load(pretrained, map_location=self.device) + pretrained_dict = checkpoint['state_dict'] + model_dict = self.model.state_dict() + + transfer_dict = {} + for k, v in pretrained_dict.items(): + if v.shape == model_dict[k].shape: + transfer_dict[k] = v + print('Use pretrained parameters:', k) + + model_dict.update(transfer_dict) + self.model.load_state_dict(model_dict) + print(f'=> loaded pretrained model at "{pretrained}" (epoch {checkpoint["epoch"]})') + else: + print(f'=> no checkpoint found at "{pretrained}"') + + def load_resume(self): + resume = self.config.get('train', 'resume') + if resume: + if os.path.isfile(resume): + checkpoint = torch.load(resume, map_location=self.device) + self.model.load_state_dict(checkpoint['state_dict']) + self.optimizer.load_state_dict(checkpoint['optimizer_state_dict']) + print(f'=> loaded model at "{resume}" (epoch {checkpoint["epoch"]})') + else: + print(f'=> no checkpoint found at "{resume}"') + + def get_dataset(self, only_get_graph=False): + dataset = HData( + raw_data_dir=self.config.get('basic', 'raw_dir'), + graph_dir=self.config.get('basic', 'graph_dir'), + interface=self.config.get('basic', 'interface'), + target=self.target, + dataset_name=self.config.get('basic', 'dataset_name'), + multiprocessing=self.config.getint('basic', 'multiprocessing', fallback=0), + radius=self.config.getfloat('graph', 'radius'), + max_num_nbr=self.config.getint('graph', 'max_num_nbr'), + num_l=self.config.getint('network', 'num_l'), + max_element=self.config.getint('basic', 'max_element'), + create_from_DFT=self.config.getboolean('graph', 'create_from_DFT', fallback=True), + if_lcmp_graph=self.if_lcmp_graph, + separate_onsite=self.separate_onsite, + new_sp=self.new_sp, + default_dtype_torch=torch.get_default_dtype(), + ) + if only_get_graph: + return None, None, None, None + self.spinful = dataset.info["spinful"] + self.index_to_Z = dataset.info["index_to_Z"] + self.Z_to_index = dataset.info["Z_to_index"] + self.num_species = len(dataset.info["index_to_Z"]) + if self.target != 'E_ij' and self.target != 'E_i': + dataset = self.make_mask(dataset) + + dataset_size = len(dataset) + train_size = int(self.config.getfloat('train', 'train_ratio') * dataset_size) + val_size = int(self.config.getfloat('train', 'val_ratio') * dataset_size) + test_size = int(self.config.getfloat('train', 'test_ratio') * dataset_size) + assert train_size + val_size + test_size <= dataset_size + + indices = list(range(dataset_size)) + np.random.shuffle(indices) + print(f'number of train set: {len(indices[:train_size])}') + print(f'number of val set: {len(indices[train_size:train_size + val_size])}') + print(f'number of test set: {len(indices[train_size + val_size:train_size + val_size + test_size])}') + train_sampler = SubsetRandomSampler(indices[:train_size]) + val_sampler = SubsetRandomSampler(indices[train_size:train_size + val_size]) + test_sampler = SubsetRandomSampler(indices[train_size + val_size:train_size + val_size + test_size]) + train_loader = DataLoader(dataset, batch_size=self.config.getint('hyperparameter', 'batch_size'), + shuffle=False, sampler=train_sampler, + collate_fn=Collater(self.if_lcmp)) + val_loader = DataLoader(dataset, batch_size=self.config.getint('hyperparameter', 'batch_size'), + shuffle=False, sampler=val_sampler, + collate_fn=Collater(self.if_lcmp)) + test_loader = DataLoader(dataset, batch_size=self.config.getint('hyperparameter', 'batch_size'), + shuffle=False, sampler=test_sampler, + collate_fn=Collater(self.if_lcmp)) + + if self.config.getboolean('basic', 'statistics'): + sample_label = torch.cat([dataset[i].label for i in range(len(dataset))]) + sample_mask = torch.cat([dataset[i].mask for i in range(len(dataset))]) + mean_value = abs(sample_label).sum(dim=0) / sample_mask.sum(dim=0) + import matplotlib.pyplot as plt + len_matrix = int(sqrt(self.out_fea_len)) + if len_matrix ** 2 != self.out_fea_len: + raise ValueError + mean_value = mean_value.reshape(len_matrix, len_matrix) + im = plt.imshow(mean_value, cmap='Blues') + plt.colorbar(im) + plt.xticks(range(len_matrix), range(len_matrix)) + plt.yticks(range(len_matrix), range(len_matrix)) + plt.xlabel(r'Orbital $\beta$') + plt.ylabel(r'Orbital $\alpha$') + plt.title(r'Mean of abs($H^\prime_{i\alpha, j\beta}$)') + plt.tight_layout() + plt.savefig(os.path.join(self.config.get('basic', 'save_dir'), 'mean.png'), dpi=800) + np.savetxt(os.path.join(self.config.get('basic', 'save_dir'), 'mean.dat'), mean_value.numpy()) + + print(f"The statistical results are saved to {os.path.join(self.config.get('basic', 'save_dir'), 'mean.dat')}") + + normalizer = self.config.getboolean('basic', 'normalizer') + boxcox = self.config.getboolean('basic', 'boxcox') + if normalizer == False and boxcox == False: + transform = Transform() + else: + sample_label = torch.cat([dataset[i].label for i in range(len(dataset))]) + sample_mask = torch.cat([dataset[i].mask for i in range(len(dataset))]) + transform = Transform(sample_label, mask=sample_mask, normalizer=normalizer, boxcox=boxcox) + print(transform.state_dict()) + + return train_loader, val_loader, test_loader, transform + + def make_mask(self, dataset): + dataset_mask = [] + for data in dataset: + if self.target == 'hamiltonian' or self.target == 'phiVdphi' or self.target == 'density_matrix': + Oij_value = data.term_real + if data.term_real is not None: + if_only_rc = False + else: + if_only_rc = True + elif self.target == 'O_ij': + if self.O_component == 'H_minimum': + Oij_value = data.rvdee + data.rvxc + elif self.O_component == 'H_minimum_withNA': + Oij_value = data.rvna + data.rvdee + data.rvxc + elif self.O_component == 'H': + Oij_value = data.rh + elif self.O_component == 'Rho': + Oij_value = data.rdm + else: + raise ValueError(f'Unknown O_component: {self.O_component}') + if_only_rc = False + else: + raise ValueError(f'Unknown target: {self.target}') + if if_only_rc == False: + if not torch.all(data.term_mask): + raise NotImplementedError("Not yet have support for graph radius including hopping without calculation") + + if self.spinful: + if self.target == 'phiVdphi': + raise NotImplementedError("Not yet have support for phiVdphi") + else: + out_fea_len = self.num_orbital * 8 + else: + if self.target == 'phiVdphi': + out_fea_len = self.num_orbital * 3 + else: + out_fea_len = self.num_orbital + mask = torch.zeros(data.edge_attr.shape[0], out_fea_len, dtype=torch.int8) + label = torch.zeros(data.edge_attr.shape[0], out_fea_len, dtype=torch.get_default_dtype()) + + atomic_number_edge_i = self.index_to_Z[data.x[data.edge_index[0]]] + atomic_number_edge_j = self.index_to_Z[data.x[data.edge_index[1]]] + + for index_out, orbital_dict in enumerate(self.orbital): + for N_M_str, a_b in orbital_dict.items(): + # N_M, a_b means: H_{ia, jb} when the atomic number of atom i is N and the atomic number of atom j is M + condition_atomic_number_i, condition_atomic_number_j = map(lambda x: int(x), N_M_str.split()) + condition_orbital_i, condition_orbital_j = a_b + + if self.spinful: + if self.target == 'phiVdphi': + raise NotImplementedError("Not yet have support for phiVdphi") + else: + mask[:, 8 * index_out:8 * (index_out + 1)] = torch.where( + (atomic_number_edge_i == condition_atomic_number_i) + & (atomic_number_edge_j == condition_atomic_number_j), + 1, + 0 + )[:, None].repeat(1, 8) + else: + if self.target == 'phiVdphi': + mask[:, 3 * index_out:3 * (index_out + 1)] += torch.where( + (atomic_number_edge_i == condition_atomic_number_i) + & (atomic_number_edge_j == condition_atomic_number_j), + 1, + 0 + )[:, None].repeat(1, 3) + else: + mask[:, index_out] += torch.where( + (atomic_number_edge_i == condition_atomic_number_i) + & (atomic_number_edge_j == condition_atomic_number_j), + 1, + 0 + ) + + if if_only_rc == False: + if self.spinful: + if self.target == 'phiVdphi': + raise NotImplementedError + else: + label[:, 8 * index_out:8 * (index_out + 1)] = torch.where( + (atomic_number_edge_i == condition_atomic_number_i) + & (atomic_number_edge_j == condition_atomic_number_j), + Oij_value[:, condition_orbital_i, condition_orbital_j].t(), + torch.zeros(8, data.edge_attr.shape[0], dtype=torch.get_default_dtype()) + ).t() + else: + if self.target == 'phiVdphi': + label[:, 3 * index_out:3 * (index_out + 1)] = torch.where( + (atomic_number_edge_i == condition_atomic_number_i) + & (atomic_number_edge_j == condition_atomic_number_j), + Oij_value[:, condition_orbital_i, condition_orbital_j].t(), + torch.zeros(3, data.edge_attr.shape[0], dtype=torch.get_default_dtype()) + ).t() + else: + label[:, index_out] += torch.where( + (atomic_number_edge_i == condition_atomic_number_i) + & (atomic_number_edge_j == condition_atomic_number_j), + Oij_value[:, condition_orbital_i, condition_orbital_j], + torch.zeros(data.edge_attr.shape[0], dtype=torch.get_default_dtype()) + ) + assert len(torch.where((mask != 1) & (mask != 0))[0]) == 0 + mask = mask.bool() + data.mask = mask + del data.term_mask + if if_only_rc == False: + data.label = label + if self.target == 'hamiltonian' or self.target == 'density_matrix': + del data.term_real + elif self.target == 'O_ij': + del data.rh + del data.rdm + del data.rvdee + del data.rvxc + del data.rvna + dataset_mask.append(data) + return dataset_mask + + def train(self, train_loader, val_loader, test_loader): + begin_time = time.time() + self.best_val_loss = 1e10 + if self.config.getboolean('train', 'revert_then_decay'): + lr_step = 0 + + revert_decay_epoch = json.loads(self.config.get('train', 'revert_decay_epoch')) + revert_decay_gamma = json.loads(self.config.get('train', 'revert_decay_gamma')) + assert len(revert_decay_epoch) == len(revert_decay_gamma) + lr_step_num = len(revert_decay_epoch) + + try: + for epoch in range(self.config.getint('train', 'epochs')): + if self.config.getboolean('train', 'switch_sgd') and epoch == self.config.getint('train', 'switch_sgd_epoch'): + model_parameters = filter(lambda p: p.requires_grad, self.model.parameters()) + self.optimizer = optim.SGD(model_parameters, lr=self.config.getfloat('train', 'switch_sgd_lr')) + print(f"Switch to sgd (epoch: {epoch})") + + learning_rate = self.optimizer.param_groups[0]['lr'] + if self.if_tensorboard: + self.tb_writer.add_scalar('Learning rate', learning_rate, global_step=epoch) + + # train + train_losses = self.kernel_fn(train_loader, 'TRAIN') + if self.if_tensorboard: + self.tb_writer.add_scalars('loss', {'Train loss': train_losses.avg}, global_step=epoch) + + # val + with torch.no_grad(): + val_losses = self.kernel_fn(val_loader, 'VAL') + if val_losses.avg > self.config.getfloat('train', 'revert_threshold') * self.best_val_loss: + print(f'Epoch #{epoch:01d} \t| ' + f'Learning rate: {learning_rate:0.2e} \t| ' + f'Epoch time: {time.time() - begin_time:.2f} \t| ' + f'Train loss: {train_losses.avg:.8f} \t| ' + f'Val loss: {val_losses.avg:.8f} \t| ' + f'Best val loss: {self.best_val_loss:.8f}.' + ) + best_checkpoint = torch.load(os.path.join(self.config.get('basic', 'save_dir'), 'best_state_dict.pkl')) + self.model.load_state_dict(best_checkpoint['state_dict']) + self.optimizer.load_state_dict(best_checkpoint['optimizer_state_dict']) + if self.config.getboolean('train', 'revert_then_decay'): + if lr_step < lr_step_num: + for param_group in self.optimizer.param_groups: + param_group['lr'] = learning_rate * revert_decay_gamma[lr_step] + lr_step += 1 + with torch.no_grad(): + val_losses = self.kernel_fn(val_loader, 'VAL') + print(f"Revert (threshold: {self.config.getfloat('train', 'revert_threshold')}) to epoch {best_checkpoint['epoch']} \t| Val loss: {val_losses.avg:.8f}") + if self.if_tensorboard: + self.tb_writer.add_scalars('loss', {'Validation loss': val_losses.avg}, global_step=epoch) + + if self.config.get('hyperparameter', 'lr_scheduler') == 'MultiStepLR': + self.scheduler.step() + elif self.config.get('hyperparameter', 'lr_scheduler') == 'ReduceLROnPlateau': + self.scheduler.step(val_losses.avg) + elif self.config.get('hyperparameter', 'lr_scheduler') == 'CyclicLR': + self.scheduler.step() + continue + if self.if_tensorboard: + self.tb_writer.add_scalars('loss', {'Validation loss': val_losses.avg}, global_step=epoch) + + if self.config.getboolean('train', 'revert_then_decay'): + if lr_step < lr_step_num and epoch >= revert_decay_epoch[lr_step]: + for param_group in self.optimizer.param_groups: + param_group['lr'] *= revert_decay_gamma[lr_step] + lr_step += 1 + + is_best = val_losses.avg < self.best_val_loss + self.best_val_loss = min(val_losses.avg, self.best_val_loss) + + save_complete = False + while not save_complete: + try: + save_model({ + 'epoch': epoch + 1, + 'optimizer_state_dict': self.optimizer.state_dict(), + 'best_val_loss': self.best_val_loss, + 'spinful': self.spinful, + 'Z_to_index': self.Z_to_index, + 'index_to_Z': self.index_to_Z, + }, {'model': self.model}, {'state_dict': self.model.state_dict()}, + path=self.config.get('basic', 'save_dir'), is_best=is_best) + save_complete = True + except KeyboardInterrupt: + print('\nKeyboardInterrupt while saving model to disk') + + if self.config.get('hyperparameter', 'lr_scheduler') == 'MultiStepLR': + self.scheduler.step() + elif self.config.get('hyperparameter', 'lr_scheduler') == 'ReduceLROnPlateau': + self.scheduler.step(val_losses.avg) + elif self.config.get('hyperparameter', 'lr_scheduler') == 'CyclicLR': + self.scheduler.step() + + print(f'Epoch #{epoch:01d} \t| ' + f'Learning rate: {learning_rate:0.2e} \t| ' + f'Epoch time: {time.time() - begin_time:.2f} \t| ' + f'Train loss: {train_losses.avg:.8f} \t| ' + f'Val loss: {val_losses.avg:.8f} \t| ' + f'Best val loss: {self.best_val_loss:.8f}.' + ) + + if val_losses.avg < self.config.getfloat('train', 'early_stopping_loss'): + print(f"Early stopping because the target accuracy (validation loss < {self.config.getfloat('train', 'early_stopping_loss')}) is achieved at eopch #{epoch:01d}") + break + if epoch > self.early_stopping_loss_epoch[1] and val_losses.avg < self.early_stopping_loss_epoch[0]: + print(f"Early stopping because the target accuracy (validation loss < {self.early_stopping_loss_epoch[0]} and epoch > {self.early_stopping_loss_epoch[1]}) is achieved at eopch #{epoch:01d}") + break + + begin_time = time.time() + except KeyboardInterrupt: + print('\nKeyboardInterrupt') + + print('---------Evaluate Model on Test Set---------------') + best_checkpoint = torch.load(os.path.join(self.config.get('basic', 'save_dir'), 'best_state_dict.pkl')) + self.model.load_state_dict(best_checkpoint['state_dict']) + print("=> load best checkpoint (epoch {})".format(best_checkpoint['epoch'])) + with torch.no_grad(): + test_csv_name = 'test_results.csv' + train_csv_name = 'train_results.csv' + val_csv_name = 'val_results.csv' + + if self.config.getboolean('basic', 'save_csv'): + tmp = 'TEST' + else: + tmp = 'VAL' + test_losses = self.kernel_fn(test_loader, tmp, test_csv_name, output_E=True) + print(f'Test loss: {test_losses.avg:.8f}.') + if self.if_tensorboard: + self.tb_writer.add_scalars('loss', {'Test loss': test_losses.avg}, global_step=epoch) + test_losses = self.kernel_fn(train_loader, tmp, train_csv_name, output_E=True) + print(f'Train loss: {test_losses.avg:.8f}.') + test_losses = self.kernel_fn(val_loader, tmp, val_csv_name, output_E=True) + print(f'Val loss: {test_losses.avg:.8f}.') + + def predict(self, hamiltonian_dirs): + raise NotImplementedError + + def kernel_fn(self, loader, task: str, save_name=None, output_E=False): + assert task in ['TRAIN', 'VAL', 'TEST'] + + losses = LossRecord() + if task == 'TRAIN': + self.model.train() + else: + self.model.eval() + if task == 'TEST': + assert save_name != None + if self.target == "E_i" or self.target == "E_ij": + test_targets = [] + test_preds = [] + test_ids = [] + test_atom_ids = [] + test_atomic_numbers = [] + else: + test_targets = [] + test_preds = [] + test_ids = [] + test_atom_ids = [] + test_atomic_numbers = [] + test_edge_infos = [] + + if task != 'TRAIN' and (self.out_fea_len != 1): + losses_each_out = [LossRecord() for _ in range(self.out_fea_len)] + for step, batch_tuple in enumerate(loader): + if self.if_lcmp: + batch, subgraph = batch_tuple + sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index = subgraph + output = self.model( + batch.x.to(self.device), + batch.edge_index.to(self.device), + batch.edge_attr.to(self.device), + batch.batch.to(self.device), + sub_atom_idx.to(self.device), + sub_edge_idx.to(self.device), + sub_edge_ang.to(self.device), + sub_index.to(self.device) + ) + else: + batch = batch_tuple + output = self.model( + batch.x.to(self.device), + batch.edge_index.to(self.device), + batch.edge_attr.to(self.device), + batch.batch.to(self.device) + ) + if self.target == 'E_ij': + if self.energy_component == 'E_ij': + label_non_onsite = batch.E_ij.to(self.device) + label_onsite = batch.onsite_E_ij.to(self.device) + elif self.energy_component == 'summation': + label_non_onsite = batch.E_delta_ee_ij.to(self.device) + batch.E_xc_ij.to(self.device) + label_onsite = batch.onsite_E_delta_ee_ij.to(self.device) + batch.onsite_E_xc_ij.to(self.device) + elif self.energy_component == 'delta_ee': + label_non_onsite = batch.E_delta_ee_ij.to(self.device) + label_onsite = batch.onsite_E_delta_ee_ij.to(self.device) + elif self.energy_component == 'xc': + label_non_onsite = batch.E_xc_ij.to(self.device) + label_onsite = batch.onsite_E_xc_ij.to(self.device) + elif self.energy_component == 'both': + raise NotImplementedError + output_onsite, output_non_onsite = output + if self.retain_edge_fea is False: + output_non_onsite = output_non_onsite * 0 + + elif self.target == 'E_i': + label = batch.E_i.to(self.device) + output = output.reshape(label.shape) + else: + label = batch.label.to(self.device) + output = output.reshape(label.shape) + + if self.target == 'E_i': + loss = self.criterion(output, label) + elif self.target == 'E_ij': + loss_Eij = self.criterion(torch.cat([output_onsite, output_non_onsite], dim=0), + torch.cat([label_onsite, label_non_onsite], dim=0)) + output_non_onsite_Ei = scatter_add(output_non_onsite, batch.edge_index.to(self.device)[0, :], dim=0) + label_non_onsite_Ei = scatter_add(label_non_onsite, batch.edge_index.to(self.device)[0, :], dim=0) + output_Ei = output_non_onsite_Ei + output_onsite + label_Ei = label_non_onsite_Ei + label_onsite + loss_Ei = self.criterion(output_Ei, label_Ei) + loss_Etot = self.criterion(scatter_add(output_Ei, batch.batch.to(self.device), dim=0), + scatter_add(label_Ei, batch.batch.to(self.device), dim=0)) + loss = loss_Eij * self.lambda_Eij + loss_Ei * self.lambda_Ei + loss_Etot * self.lambda_Etot + else: + if self.criterion_name == 'MaskMSELoss': + mask = batch.mask.to(self.device) + loss = self.criterion(output, label, mask) + else: + raise ValueError(f'Unknown criterion: {self.criterion_name}') + if task == 'TRAIN': + if self.config.get('hyperparameter', 'optimizer') == 'lbfgs': + def closure(): + self.optimizer.zero_grad() + if self.if_lcmp: + output = self.model( + batch.x.to(self.device), + batch.edge_index.to(self.device), + batch.edge_attr.to(self.device), + batch.batch.to(self.device), + sub_atom_idx.to(self.device), + sub_edge_idx.to(self.device), + sub_edge_ang.to(self.device), + sub_index.to(self.device) + ) + else: + output = self.model( + batch.x.to(self.device), + batch.edge_index.to(self.device), + batch.edge_attr.to(self.device), + batch.batch.to(self.device) + ) + loss = self.criterion(output, label.to(self.device), mask) + loss.backward() + return loss + + self.optimizer.step(closure) + else: + self.optimizer.zero_grad() + loss.backward() + if self.config.getboolean('train', 'clip_grad'): + clip_grad_norm_(self.model.parameters(), self.config.getfloat('train', 'clip_grad_value')) + self.optimizer.step() + + if self.target == "E_i" or self.target == "E_ij": + losses.update(loss.item(), batch.num_nodes) + else: + if self.criterion_name == 'MaskMSELoss': + losses.update(loss.item(), mask.sum()) + if task != 'TRAIN' and self.out_fea_len != 1: + if self.criterion_name == 'MaskMSELoss': + se_each_out = torch.pow(output - label.to(self.device), 2) + for index_out, losses_each_out_for in enumerate(losses_each_out): + count = mask[:, index_out].sum().item() + if count == 0: + losses_each_out_for.update(-1, 1) + else: + losses_each_out_for.update( + torch.masked_select(se_each_out[:, index_out], mask[:, index_out]).mean().item(), + count + ) + if task == 'TEST': + if self.target == "E_ij": + test_targets += torch.squeeze(label_Ei.detach().cpu()).tolist() + test_preds += torch.squeeze(output_Ei.detach().cpu()).tolist() + test_ids += np.array(batch.stru_id)[torch.squeeze(batch.batch).numpy()].tolist() + test_atom_ids += torch.squeeze( + torch.tensor(range(batch.num_nodes)) - torch.tensor(batch.__slices__['x'])[ + batch.batch]).tolist() + test_atomic_numbers += torch.squeeze(self.index_to_Z[batch.x]).tolist() + elif self.target == "E_i": + test_targets = torch.squeeze(label.detach().cpu()).tolist() + test_preds = torch.squeeze(output.detach().cpu()).tolist() + test_ids = np.array(batch.stru_id)[torch.squeeze(batch.batch).numpy()].tolist() + test_atom_ids += torch.squeeze(torch.tensor(range(batch.num_nodes)) - torch.tensor(batch.__slices__['x'])[batch.batch]).tolist() + test_atomic_numbers += torch.squeeze(self.index_to_Z[batch.x]).tolist() + else: + edge_stru_index = torch.squeeze(batch.batch[batch.edge_index[0]]).numpy() + edge_slices = torch.tensor(batch.__slices__['x'])[edge_stru_index].view(-1, 1) + test_preds += torch.squeeze(output.detach().cpu()).tolist() + test_targets += torch.squeeze(label.detach().cpu()).tolist() + test_ids += np.array(batch.stru_id)[edge_stru_index].tolist() + test_atom_ids += torch.squeeze(batch.edge_index.T - edge_slices).tolist() + test_atomic_numbers += torch.squeeze(self.index_to_Z[batch.x[batch.edge_index.T]]).tolist() + test_edge_infos += torch.squeeze(batch.edge_attr[:, :7].detach().cpu()).tolist() + if output_E is True: + if self.target == 'E_ij': + output_non_onsite_Ei = scatter_add(output_non_onsite, batch.edge_index.to(self.device)[1, :], dim=0) + label_non_onsite_Ei = scatter_add(label_non_onsite, batch.edge_index.to(self.device)[1, :], dim=0) + output_Ei = output_non_onsite_Ei + output_onsite + label_Ei = label_non_onsite_Ei + label_onsite + Etot_error = abs(scatter_add(output_Ei, batch.batch.to(self.device), dim=0) + - scatter_add(label_Ei, batch.batch.to(self.device), dim=0)).reshape(-1).tolist() + for test_stru_id, test_error in zip(batch.stru_id, Etot_error): + print(f'{test_stru_id}: {test_error * 1000:.2f} meV / unit_cell') + elif self.target == 'E_i': + Etot_error = abs(scatter_add(output, batch.batch.to(self.device), dim=0) + - scatter_add(label, batch.batch.to(self.device), dim=0)).reshape(-1).tolist() + for test_stru_id, test_error in zip(batch.stru_id, Etot_error): + print(f'{test_stru_id}: {test_error * 1000:.2f} meV / unit_cell') + + if task != 'TRAIN' and (self.out_fea_len != 1): + print('%s loss each out:' % task) + loss_list = list(map(lambda x: f'{x.avg:0.1e}', losses_each_out)) + print('[' + ', '.join(loss_list) + ']') + loss_list = list(map(lambda x: x.avg, losses_each_out)) + print(f'max orbital: {max(loss_list):0.1e} (0-based index: {np.argmax(loss_list)})') + if task == 'TEST': + with open(os.path.join(self.config.get('basic', 'save_dir'), save_name), 'w', newline='') as f: + writer = csv.writer(f) + if self.target == "E_i" or self.target == "E_ij": + writer.writerow(['stru_id', 'atom_id', 'atomic_number'] + + ['target'] * self.out_fea_len + ['pred'] * self.out_fea_len) + for stru_id, atom_id, atomic_number, target, pred in zip(test_ids, test_atom_ids, + test_atomic_numbers, + test_targets, test_preds): + if self.out_fea_len == 1: + writer.writerow((stru_id, atom_id, atomic_number, target, pred)) + else: + writer.writerow((stru_id, atom_id, atomic_number, *target, *pred)) + + else: + writer.writerow(['stru_id', 'atom_id', 'atomic_number', 'dist', 'atom1_x', 'atom1_y', 'atom1_z', + 'atom2_x', 'atom2_y', 'atom2_z'] + + ['target'] * self.out_fea_len + ['pred'] * self.out_fea_len) + for stru_id, atom_id, atomic_number, edge_info, target, pred in zip(test_ids, test_atom_ids, + test_atomic_numbers, + test_edge_infos, test_targets, + test_preds): + if self.out_fea_len == 1: + writer.writerow((stru_id, atom_id, atomic_number, *edge_info, target, pred)) + else: + writer.writerow((stru_id, atom_id, atomic_number, *edge_info, *target, *pred)) + return losses diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/model.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/model.py new file mode 100644 index 0000000000000000000000000000000000000000..3c709eaefeed241cefbf658e04c716e3c9b36231 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/model.py @@ -0,0 +1,676 @@ +import os +from typing import Union, Tuple +from math import ceil, sqrt + +import torch +from torch import nn +import torch.nn.functional as F +from torch_geometric.nn.conv import MessagePassing +from torch_geometric.nn.norm import LayerNorm, PairNorm, InstanceNorm +from torch_geometric.typing import PairTensor, Adj, OptTensor, Size +from torch_geometric.nn.inits import glorot, zeros +from torch_geometric.utils import softmax +from torch_geometric.nn.models.dimenet import BesselBasisLayer +from torch_scatter import scatter_add, scatter +import numpy as np +from scipy.special import comb + +from .from_se3_transformer import SphericalHarmonics +from .from_schnetpack import GaussianBasis +from .from_PyG_future import GraphNorm, DiffGroupNorm +from .from_HermNet import RBF, cosine_cutoff, ShiftedSoftplus, _eps + + +class ExpBernsteinBasis(nn.Module): + def __init__(self, K, gamma, cutoff, trainable=True): + super(ExpBernsteinBasis, self).__init__() + self.K = K + if trainable: + self.gamma = nn.Parameter(torch.tensor(gamma)) + else: + self.gamma = torch.tensor(gamma) + self.register_buffer('cutoff', torch.tensor(cutoff)) + self.register_buffer('comb_k', torch.Tensor(comb(K - 1, np.arange(K)))) + + def forward(self, distances): + f_zero = torch.zeros_like(distances) + f_cut = torch.where(distances < self.cutoff, torch.exp( + -(distances ** 2) / (self.cutoff ** 2 - distances ** 2)), f_zero) + x = torch.exp(-self.gamma * distances) + out = [] + for k in range(self.K): + out.append((x ** k) * ((1 - x) ** (self.K - 1 - k))) + out = torch.stack(out, dim=-1) + out = out * self.comb_k[None, :] * f_cut[:, None] + return out + + +def get_spherical_from_cartesian(cartesian, cartesian_x=1, cartesian_y=2, cartesian_z=0): + spherical = torch.zeros_like(cartesian[..., 0:2]) + r_xy = cartesian[..., cartesian_x] ** 2 + cartesian[..., cartesian_y] ** 2 + spherical[..., 0] = torch.atan2(torch.sqrt(r_xy), cartesian[..., cartesian_z]) + spherical[..., 1] = torch.atan2(cartesian[..., cartesian_y], cartesian[..., cartesian_x]) + return spherical + + +class SphericalHarmonicsBasis(nn.Module): + def __init__(self, num_l=5): + super(SphericalHarmonicsBasis, self).__init__() + self.num_l = num_l + + def forward(self, edge_attr): + r_vec = edge_attr[:, 1:4] - edge_attr[:, 4:7] + r_vec_sp = get_spherical_from_cartesian(r_vec) + sph_harm_func = SphericalHarmonics() + + angular_expansion = [] + for l in range(self.num_l): + angular_expansion.append(sph_harm_func.get(l, r_vec_sp[:, 0], r_vec_sp[:, 1])) + angular_expansion = torch.cat(angular_expansion, dim=-1) + + return angular_expansion + + +""" +The class CGConv below is extended from "https://github.com/rusty1s/pytorch_geometric", which has the MIT License below + +--------------------------------------------------------------------------- +Copyright (c) 2020 Matthias Fey + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in +all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN +THE SOFTWARE. +""" +class CGConv(MessagePassing): + def __init__(self, channels: Union[int, Tuple[int, int]], dim: int = 0, + aggr: str = 'add', normalization: str = None, + bias: bool = True, if_exp: bool = False, **kwargs): + super(CGConv, self).__init__(aggr=aggr, flow="source_to_target", **kwargs) + self.channels = channels + self.dim = dim + self.normalization = normalization + self.if_exp = if_exp + + if isinstance(channels, int): + channels = (channels, channels) + + self.lin_f = nn.Linear(sum(channels) + dim, channels[1], bias=bias) + self.lin_s = nn.Linear(sum(channels) + dim, channels[1], bias=bias) + if self.normalization == 'BatchNorm': + self.bn = nn.BatchNorm1d(channels[1], track_running_stats=True) + elif self.normalization == 'LayerNorm': + self.ln = LayerNorm(channels[1]) + elif self.normalization == 'PairNorm': + self.pn = PairNorm(channels[1]) + elif self.normalization == 'InstanceNorm': + self.instance_norm = InstanceNorm(channels[1]) + elif self.normalization == 'GraphNorm': + self.gn = GraphNorm(channels[1]) + elif self.normalization == 'DiffGroupNorm': + self.group_norm = DiffGroupNorm(channels[1], 128) + elif self.normalization is None: + pass + else: + raise ValueError('Unknown normalization function: {}'.format(normalization)) + + self.reset_parameters() + + def reset_parameters(self): + self.lin_f.reset_parameters() + self.lin_s.reset_parameters() + if self.normalization == 'BatchNorm': + self.bn.reset_parameters() + + def forward(self, x: Union[torch.Tensor, PairTensor], edge_index: Adj, + edge_attr: OptTensor, batch, distance, size: Size = None) -> torch.Tensor: + """""" + if isinstance(x, torch.Tensor): + x: PairTensor = (x, x) + + # propagate_type: (x: PairTensor, edge_attr: OptTensor) + out = self.propagate(edge_index, x=x, edge_attr=edge_attr, distance=distance, size=size) + if self.normalization == 'BatchNorm': + out = self.bn(out) + elif self.normalization == 'LayerNorm': + out = self.ln(out, batch) + elif self.normalization == 'PairNorm': + out = self.pn(out, batch) + elif self.normalization == 'InstanceNorm': + out = self.instance_norm(out, batch) + elif self.normalization == 'GraphNorm': + out = self.gn(out, batch) + elif self.normalization == 'DiffGroupNorm': + out = self.group_norm(out) + out += x[1] + return out + + def message(self, x_i, x_j, edge_attr: OptTensor, distance) -> torch.Tensor: + z = torch.cat([x_i, x_j, edge_attr], dim=-1) + out = self.lin_f(z).sigmoid() * F.softplus(self.lin_s(z)) + if self.if_exp: + sigma = 3 + n = 2 + out = out * torch.exp(-distance ** n / sigma ** n / 2).view(-1, 1) + return out + + def __repr__(self): + return '{}({}, dim={})'.format(self.__class__.__name__, self.channels, self.dim) + + +class GAT_Crystal(MessagePassing): + def __init__(self, in_features, out_features, edge_dim, heads, concat=False, normalization: str = None, + dropout=0, bias=True, **kwargs): + super(GAT_Crystal, self).__init__(node_dim=0, aggr='add', flow='target_to_source', **kwargs) + self.in_features = in_features + self.out_features = out_features + self.heads = heads + self.concat = concat + self.dropout = dropout + self.neg_slope = 0.2 + self.prelu = nn.PReLU() + self.bn1 = nn.BatchNorm1d(heads) + self.W = nn.Parameter(torch.Tensor(in_features + edge_dim, heads * out_features)) + self.att = nn.Parameter(torch.Tensor(1, heads, 2 * out_features)) + + if bias and concat: + self.bias = nn.Parameter(torch.Tensor(heads * out_features)) + elif bias and not concat: + self.bias = nn.Parameter(torch.Tensor(out_features)) + else: + self.register_parameter('bias', None) + + self.normalization = normalization + if self.normalization == 'BatchNorm': + self.bn = nn.BatchNorm1d(out_features, track_running_stats=True) + elif self.normalization == 'LayerNorm': + self.ln = LayerNorm(out_features) + elif self.normalization == 'PairNorm': + self.pn = PairNorm(out_features) + elif self.normalization == 'InstanceNorm': + self.instance_norm = InstanceNorm(out_features) + elif self.normalization == 'GraphNorm': + self.gn = GraphNorm(out_features) + elif self.normalization == 'DiffGroupNorm': + self.group_norm = DiffGroupNorm(out_features, 128) + elif self.normalization is None: + pass + else: + raise ValueError('Unknown normalization function: {}'.format(normalization)) + + self.reset_parameters() + + def reset_parameters(self): + glorot(self.W) + glorot(self.att) + zeros(self.bias) + + def forward(self, x, edge_index, edge_attr, batch, distance): + out = self.propagate(edge_index, x=x, edge_attr=edge_attr) + + if self.normalization == 'BatchNorm': + out = self.bn(out) + elif self.normalization == 'LayerNorm': + out = self.ln(out, batch) + elif self.normalization == 'PairNorm': + out = self.pn(out, batch) + elif self.normalization == 'InstanceNorm': + out = self.instance_norm(out, batch) + elif self.normalization == 'GraphNorm': + out = self.gn(out, batch) + elif self.normalization == 'DiffGroupNorm': + out = self.group_norm(out) + return out + + def message(self, edge_index_i, x_i, x_j, size_i, index, ptr: OptTensor, edge_attr): + x_i = torch.cat([x_i, edge_attr], dim=-1) + x_j = torch.cat([x_j, edge_attr], dim=-1) + + x_i = F.softplus(torch.matmul(x_i, self.W)) + x_j = F.softplus(torch.matmul(x_j, self.W)) + x_i = x_i.view(-1, self.heads, self.out_features) + x_j = x_j.view(-1, self.heads, self.out_features) + + alpha = F.softplus((torch.cat([x_i, x_j], dim=-1) * self.att).sum(dim=-1)) + alpha = F.softplus(self.bn1(alpha)) + + alpha = softmax(alpha, index, ptr, size_i) + + alpha = F.dropout(alpha, p=self.dropout, training=self.training) + + return x_j * alpha.view(-1, self.heads, 1) + + def update(self, aggr_out, x): + if self.concat is True: + aggr_out = aggr_out.view(-1, self.heads * self.out_features) + else: + aggr_out = aggr_out.mean(dim=1) + if self.bias is not None: aggr_out = aggr_out + self.bias + return aggr_out + + +class PaninnNodeFea(): + def __init__(self, node_fea_s, node_fea_v=None): + self.node_fea_s = node_fea_s + if node_fea_v == None: + self.node_fea_v = torch.zeros(node_fea_s.shape[0], node_fea_s.shape[1], 3, dtype=node_fea_s.dtype, + device=node_fea_s.device) + else: + self.node_fea_v = node_fea_v + + def __add__(self, other): + return PaninnNodeFea(self.node_fea_s + other.node_fea_s, self.node_fea_v + other.node_fea_v) + + +class PAINN(nn.Module): + def __init__(self, in_features, edge_dim, rc: float, l: int, normalization): + super(PAINN, self).__init__() + self.ms1 = nn.Linear(in_features, in_features) + self.ssp = ShiftedSoftplus() + self.ms2 = nn.Linear(in_features, in_features * 3) + + self.rbf = RBF(rc, l) + self.mv = nn.Linear(l, in_features * 3) + self.fc = cosine_cutoff(rc) + + self.us1 = nn.Linear(in_features * 2, in_features) + self.us2 = nn.Linear(in_features, in_features * 3) + + self.normalization = normalization + if self.normalization == 'BatchNorm': + self.bn = nn.BatchNorm1d(in_features, track_running_stats=True) + elif self.normalization == 'LayerNorm': + self.ln = LayerNorm(in_features) + elif self.normalization == 'PairNorm': + self.pn = PairNorm(in_features) + elif self.normalization == 'InstanceNorm': + self.instance_norm = InstanceNorm(in_features) + elif self.normalization == 'GraphNorm': + self.gn = GraphNorm(in_features) + elif self.normalization == 'DiffGroupNorm': + self.group_norm = DiffGroupNorm(in_features, 128) + elif self.normalization is None or self.normalization == 'None': + pass + else: + raise ValueError('Unknown normalization function: {}'.format(normalization)) + + def forward(self, x: Union[torch.Tensor, PairTensor], edge_index: Adj, + edge_attr: OptTensor, batch, edge_vec) -> torch.Tensor: + r = torch.sqrt((edge_vec ** 2).sum(dim=-1) + _eps).unsqueeze(-1) + sj = x.node_fea_s[edge_index[1, :]] + vj = x.node_fea_v[edge_index[1, :]] + + phi = self.ms2(self.ssp(self.ms1(sj))) + w = self.fc(r) * self.mv(self.rbf(r)) + v_, s_, r_ = torch.chunk(phi * w, 3, dim=-1) + + ds_update = s_ + dv_update = vj * v_.unsqueeze(-1) + r_.unsqueeze(-1) * (edge_vec / r).unsqueeze(1) + + ds = scatter(ds_update, edge_index[0], dim=0, dim_size=x.node_fea_s.shape[0], reduce='mean') + dv = scatter(dv_update, edge_index[0], dim=0, dim_size=x.node_fea_s.shape[0], reduce='mean') + x = x + PaninnNodeFea(ds, dv) + + sj = x.node_fea_s[edge_index[1, :]] + vj = x.node_fea_v[edge_index[1, :]] + norm = torch.sqrt((vj ** 2).sum(dim=-1) + _eps) + s = torch.cat([norm, sj], dim=-1) + sj = self.us2(self.ssp(self.us1(s))) + + uv = scatter(vj, edge_index[0], dim=0, dim_size=x.node_fea_s.shape[0], reduce='mean') + norm = torch.sqrt((uv ** 2).sum(dim=-1) + _eps).unsqueeze(-1) + s_ = scatter(sj, edge_index[0], dim=0, dim_size=x.node_fea_s.shape[0], reduce='mean') + avv, asv, ass = torch.chunk(s_, 3, dim=-1) + + ds = ((uv / norm) ** 2).sum(dim=-1) * asv + ass + dv = uv * avv.unsqueeze(-1) + + if self.normalization == 'BatchNorm': + ds = self.bn(ds) + elif self.normalization == 'LayerNorm': + ds = self.ln(ds, batch) + elif self.normalization == 'PairNorm': + ds = self.pn(ds, batch) + elif self.normalization == 'InstanceNorm': + ds = self.instance_norm(ds, batch) + elif self.normalization == 'GraphNorm': + ds = self.gn(ds, batch) + elif self.normalization == 'DiffGroupNorm': + ds = self.group_norm(ds) + + x = x + PaninnNodeFea(ds, dv) + + return x + + +class MPLayer(nn.Module): + def __init__(self, in_atom_fea_len, in_edge_fea_len, out_edge_fea_len, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop, output_layer=False): + super(MPLayer, self).__init__() + if atom_update_net == 'CGConv': + self.cgconv = CGConv(channels=in_atom_fea_len, + dim=in_edge_fea_len, + aggr='add', + normalization=normalization, + if_exp=if_exp) + elif atom_update_net == 'GAT': + self.cgconv = GAT_Crystal( + in_features=in_atom_fea_len, + out_features=in_atom_fea_len, + edge_dim=in_edge_fea_len, + heads=3, + normalization=normalization + ) + elif atom_update_net == 'PAINN': + self.cgconv = PAINN( + in_features=in_atom_fea_len, + edge_dim=in_edge_fea_len, + rc=gauss_stop, + l=64, + normalization=normalization + ) + + self.if_edge_update = if_edge_update + self.atom_update_net = atom_update_net + if if_edge_update: + if output_layer: + self.e_lin = nn.Sequential(nn.Linear(in_edge_fea_len + in_atom_fea_len * 2, 128), + nn.SiLU(), + nn.Linear(128, out_edge_fea_len), + ) + else: + self.e_lin = nn.Sequential(nn.Linear(in_edge_fea_len + in_atom_fea_len * 2, 128), + nn.SiLU(), + nn.Linear(128, out_edge_fea_len), + nn.SiLU(), + ) + + def forward(self, atom_fea, edge_idx, edge_fea, batch, distance, edge_vec): + if self.atom_update_net == 'PAINN': + atom_fea = self.cgconv(atom_fea, edge_idx, edge_fea, batch, edge_vec) + atom_fea_s = atom_fea.node_fea_s + else: + atom_fea = self.cgconv(atom_fea, edge_idx, edge_fea, batch, distance) + atom_fea_s = atom_fea + if self.if_edge_update: + row, col = edge_idx + edge_fea = self.e_lin(torch.cat([atom_fea_s[row], atom_fea_s[col], edge_fea], dim=-1)) + return atom_fea, edge_fea + else: + return atom_fea + + +class LCMPLayer(nn.Module): + def __init__(self, in_atom_fea_len, in_edge_fea_len, out_edge_fea_len, num_l, + normalization: str = None, bias: bool = True, if_exp: bool = False): + super(LCMPLayer, self).__init__() + self.in_atom_fea_len = in_atom_fea_len + self.normalization = normalization + self.if_exp = if_exp + + self.lin_f = nn.Linear(in_atom_fea_len * 2 + in_edge_fea_len, in_atom_fea_len, bias=bias) + self.lin_s = nn.Linear(in_atom_fea_len * 2 + in_edge_fea_len, in_atom_fea_len, bias=bias) + self.bn = nn.BatchNorm1d(in_atom_fea_len, track_running_stats=True) + + self.e_lin = nn.Sequential(nn.Linear(in_edge_fea_len + in_atom_fea_len * 2 - num_l ** 2, 128), + nn.SiLU(), + nn.Linear(128, out_edge_fea_len) + ) + self.reset_parameters() + + def reset_parameters(self): + self.lin_f.reset_parameters() + self.lin_s.reset_parameters() + if self.normalization == 'BatchNorm': + self.bn.reset_parameters() + + def forward(self, atom_fea, edge_fea, sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index, distance, + huge_structure, output_final_layer_neuron): + if huge_structure: + sub_graph_batch_num = 8 + + sub_graph_num = sub_atom_idx.shape[0] + sub_graph_batch_size = ceil(sub_graph_num / sub_graph_batch_num) + + num_edge = edge_fea.shape[0] + vf_update = torch.zeros((num_edge * 2, self.in_atom_fea_len)).type(torch.get_default_dtype()).to(atom_fea.device) + for sub_graph_batch_index in range(sub_graph_batch_num): + if sub_graph_batch_index == sub_graph_batch_num - 1: + sub_graph_idx = slice(sub_graph_batch_size * sub_graph_batch_index, sub_graph_num) + else: + sub_graph_idx = slice(sub_graph_batch_size * sub_graph_batch_index, + sub_graph_batch_size * (sub_graph_batch_index + 1)) + + sub_atom_idx_batch = sub_atom_idx[sub_graph_idx] + sub_edge_idx_batch = sub_edge_idx[sub_graph_idx] + sub_edge_ang_batch = sub_edge_ang[sub_graph_idx] + sub_index_batch = sub_index[sub_graph_idx] + + z = torch.cat([atom_fea[sub_atom_idx_batch][:, 0, :], atom_fea[sub_atom_idx_batch][:, 1, :], + edge_fea[sub_edge_idx_batch], sub_edge_ang_batch], dim=-1) + out = self.lin_f(z).sigmoid() * F.softplus(self.lin_s(z)) + + if self.if_exp: + sigma = 3 + n = 2 + out = out * torch.exp(-distance[sub_edge_idx_batch] ** n / sigma ** n / 2).view(-1, 1) + + vf_update += scatter_add(out, sub_index_batch, dim=0, dim_size=num_edge * 2) + + if self.normalization == 'BatchNorm': + vf_update = self.bn(vf_update) + vf_update = vf_update.reshape(num_edge, 2, -1) + if output_final_layer_neuron != '': + final_layer_neuron = torch.cat([vf_update[:, 0, :], vf_update[:, 1, :], edge_fea], + dim=-1).detach().cpu().numpy() + np.save(os.path.join(output_final_layer_neuron, 'final_layer_neuron.npy'), final_layer_neuron) + out = self.e_lin(torch.cat([vf_update[:, 0, :], vf_update[:, 1, :], edge_fea], dim=-1)) + + return out + + num_edge = edge_fea.shape[0] + z = torch.cat( + [atom_fea[sub_atom_idx][:, 0, :], atom_fea[sub_atom_idx][:, 1, :], edge_fea[sub_edge_idx], sub_edge_ang], + dim=-1) + out = self.lin_f(z).sigmoid() * F.softplus(self.lin_s(z)) + + if self.if_exp: + sigma = 3 + n = 2 + out = out * torch.exp(-distance[sub_edge_idx] ** n / sigma ** n / 2).view(-1, 1) + + out = scatter_add(out, sub_index, dim=0) + if self.normalization == 'BatchNorm': + out = self.bn(out) + out = out.reshape(num_edge, 2, -1) + if output_final_layer_neuron != '': + final_layer_neuron = torch.cat([out[:, 0, :], out[:, 1, :], edge_fea], dim=-1).detach().cpu().numpy() + np.save(os.path.join(output_final_layer_neuron, 'final_layer_neuron.npy'), final_layer_neuron) + out = self.e_lin(torch.cat([out[:, 0, :], out[:, 1, :], edge_fea], dim=-1)) + return out + + +class MultipleLinear(nn.Module): + def __init__(self, num_linear: int, in_fea_len: int, out_fea_len: int, bias: bool = True) -> None: + super(MultipleLinear, self).__init__() + self.num_linear = num_linear + self.out_fea_len = out_fea_len + self.weight = nn.Parameter(torch.Tensor(num_linear, in_fea_len, out_fea_len)) + if bias: + self.bias = nn.Parameter(torch.Tensor(num_linear, out_fea_len)) + else: + self.register_parameter('bias', None) + # self.ln = LayerNorm(num_linear * out_fea_len) + # self.gn = GraphNorm(out_fea_len) + self.reset_parameters() + + def reset_parameters(self) -> None: + nn.init.kaiming_uniform_(self.weight, a=sqrt(5)) + if self.bias is not None: + fan_in, _ = nn.init._calculate_fan_in_and_fan_out(self.weight) + bound = 1 / sqrt(fan_in) + nn.init.uniform_(self.bias, -bound, bound) + + def forward(self, input: torch.Tensor, batch_edge: torch.Tensor) -> torch.Tensor: + output = torch.matmul(input, self.weight) + + if self.bias is not None: + output += self.bias[:, None, :] + return output + + +class HGNN(nn.Module): + def __init__(self, num_species, in_atom_fea_len, in_edge_fea_len, num_orbital, + distance_expansion, gauss_stop, if_exp, if_MultipleLinear, if_edge_update, if_lcmp, + normalization, atom_update_net, separate_onsite, + trainable_gaussians, type_affine, num_l=5): + super(HGNN, self).__init__() + self.num_species = num_species + self.embed = nn.Embedding(num_species + 5, in_atom_fea_len) + + # pair-type aware affine + if type_affine: + self.type_affine = nn.Embedding( + num_species ** 2, 2, + _weight=torch.stack([torch.ones(num_species ** 2), torch.zeros(num_species ** 2)], dim=-1) + ) + else: + self.type_affine = None + + if if_edge_update or (if_edge_update is False and if_lcmp is False): + distance_expansion_len = in_edge_fea_len + else: + distance_expansion_len = in_edge_fea_len - num_l ** 2 + if distance_expansion == 'GaussianBasis': + self.distance_expansion = GaussianBasis( + 0.0, gauss_stop, distance_expansion_len, trainable=trainable_gaussians + ) + elif distance_expansion == 'BesselBasis': + self.distance_expansion = BesselBasisLayer(distance_expansion_len, gauss_stop, envelope_exponent=5) + elif distance_expansion == 'ExpBernsteinBasis': + self.distance_expansion = ExpBernsteinBasis(K=distance_expansion_len, gamma=0.5, cutoff=gauss_stop, + trainable=True) + else: + raise ValueError('Unknown distance expansion function: {}'.format(distance_expansion)) + + self.if_MultipleLinear = if_MultipleLinear + self.if_edge_update = if_edge_update + self.if_lcmp = if_lcmp + self.atom_update_net = atom_update_net + self.separate_onsite = separate_onsite + + if if_lcmp == True: + mp_output_edge_fea_len = in_edge_fea_len - num_l ** 2 + else: + assert if_MultipleLinear == False + mp_output_edge_fea_len = in_edge_fea_len + + if if_edge_update == True: + self.mp1 = MPLayer(in_atom_fea_len, in_edge_fea_len, in_edge_fea_len, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp2 = MPLayer(in_atom_fea_len, in_edge_fea_len, in_edge_fea_len, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp3 = MPLayer(in_atom_fea_len, in_edge_fea_len, in_edge_fea_len, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp4 = MPLayer(in_atom_fea_len, in_edge_fea_len, in_edge_fea_len, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp5 = MPLayer(in_atom_fea_len, in_edge_fea_len, mp_output_edge_fea_len, if_exp, if_edge_update, + normalization, atom_update_net, gauss_stop) + else: + self.mp1 = MPLayer(in_atom_fea_len, distance_expansion_len, None, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp2 = MPLayer(in_atom_fea_len, distance_expansion_len, None, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp3 = MPLayer(in_atom_fea_len, distance_expansion_len, None, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp4 = MPLayer(in_atom_fea_len, distance_expansion_len, None, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp5 = MPLayer(in_atom_fea_len, distance_expansion_len, None, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + + if if_lcmp == True: + if self.if_MultipleLinear == True: + self.lcmp = LCMPLayer(in_atom_fea_len, in_edge_fea_len, 32, num_l, if_exp=if_exp) + self.multiple_linear1 = MultipleLinear(num_orbital, 32, 16) + self.multiple_linear2 = MultipleLinear(num_orbital, 16, 1) + else: + self.lcmp = LCMPLayer(in_atom_fea_len, in_edge_fea_len, num_orbital, num_l, if_exp=if_exp) + else: + self.mp_output = MPLayer(in_atom_fea_len, in_edge_fea_len, num_orbital, if_exp, if_edge_update=True, + normalization=normalization, atom_update_net=atom_update_net, + gauss_stop=gauss_stop, output_layer=True) + + + def forward(self, atom_attr, edge_idx, edge_attr, batch, + sub_atom_idx=None, sub_edge_idx=None, sub_edge_ang=None, sub_index=None, + huge_structure=False, output_final_layer_neuron=''): + batch_edge = batch[edge_idx[0]] + atom_fea0 = self.embed(atom_attr) + distance = edge_attr[:, 0] + edge_vec = edge_attr[:, 1:4] - edge_attr[:, 4:7] + if self.type_affine is None: + edge_fea0 = self.distance_expansion(distance) + else: + affine_coeff = self.type_affine(self.num_species * atom_attr[edge_idx[0]] + atom_attr[edge_idx[1]]) + edge_fea0 = self.distance_expansion(distance * affine_coeff[:, 0] + affine_coeff[:, 1]) + if self.atom_update_net == "PAINN": + atom_fea0 = PaninnNodeFea(atom_fea0) + + if self.if_edge_update == True: + atom_fea, edge_fea = self.mp1(atom_fea0, edge_idx, edge_fea0, batch, distance, edge_vec) + atom_fea, edge_fea = self.mp2(atom_fea, edge_idx, edge_fea, batch, distance, edge_vec) + atom_fea0, edge_fea0 = atom_fea0 + atom_fea, edge_fea0 + edge_fea + atom_fea, edge_fea = self.mp3(atom_fea0, edge_idx, edge_fea0, batch, distance, edge_vec) + atom_fea, edge_fea = self.mp4(atom_fea, edge_idx, edge_fea, batch, distance, edge_vec) + atom_fea0, edge_fea0 = atom_fea0 + atom_fea, edge_fea0 + edge_fea + atom_fea, edge_fea = self.mp5(atom_fea0, edge_idx, edge_fea0, batch, distance, edge_vec) + + if self.if_lcmp == True: + if self.atom_update_net == 'PAINN': + atom_fea_s = atom_fea.node_fea_s + else: + atom_fea_s = atom_fea + out = self.lcmp(atom_fea_s, edge_fea, sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index, distance, + huge_structure, output_final_layer_neuron) + else: + atom_fea, edge_fea = self.mp_output(atom_fea, edge_idx, edge_fea, batch, distance, edge_vec) + out = edge_fea + else: + atom_fea = self.mp1(atom_fea0, edge_idx, edge_fea0, batch, distance, edge_vec) + atom_fea = self.mp2(atom_fea, edge_idx, edge_fea0, batch, distance, edge_vec) + atom_fea0 = atom_fea0 + atom_fea + atom_fea = self.mp3(atom_fea0, edge_idx, edge_fea0, batch, distance, edge_vec) + atom_fea = self.mp4(atom_fea, edge_idx, edge_fea0, batch, distance, edge_vec) + atom_fea0 = atom_fea0 + atom_fea + atom_fea = self.mp5(atom_fea0, edge_idx, edge_fea0, batch, distance, edge_vec) + + if self.atom_update_net == 'PAINN': + atom_fea_s = atom_fea.node_fea_s + else: + atom_fea_s = atom_fea + if self.if_lcmp == True: + out = self.lcmp(atom_fea_s, edge_fea0, sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index, distance, + huge_structure, output_final_layer_neuron) + else: + atom_fea, edge_fea = self.mp_output(atom_fea, edge_idx, edge_fea0, batch, distance, edge_vec) + out = edge_fea + + if self.if_MultipleLinear == True: + out = self.multiple_linear1(F.silu(out), batch_edge) + out = self.multiple_linear2(F.silu(out), batch_edge) + out = out.T + + return out diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__init__.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..46467f369e4bb9d6a43440871d924e32b1d84c15 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__init__.py @@ -0,0 +1,4 @@ +from .openmx_parse import OijLoad, GetEEiEij, openmx_parse_overlap +from .get_rc import get_rc +from .abacus_get_data import abacus_parse +from .siesta_get_data import siesta_parse diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/__init__.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..eae50e6edc01ecc02d4e68ecfd398da0f79dd8dc Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/__init__.cpython-312.pyc differ diff --git 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0000000000000000000000000000000000000000..d9bb08591b9b381d4ff3e2162dd053a92ee03def Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/get_rc.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/openmx_parse.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/openmx_parse.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..a6d829c5ebb08e9c557d13558d94835d9637bd6e Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/openmx_parse.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/siesta_get_data.cpython-312.pyc b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/siesta_get_data.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..4d7a8c3dbdd7ad2cfad7809cdf425e8bb11ef17c Binary files /dev/null and b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/siesta_get_data.cpython-312.pyc differ diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/abacus_get_data.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/abacus_get_data.py new file mode 100644 index 0000000000000000000000000000000000000000..ee5bc73bcfa68449f5e367bf6345e0b0007cadfd --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/abacus_get_data.py @@ -0,0 +1,340 @@ +# Script for interface from ABACUS (http://abacus.ustc.edu.cn/) to DeepH-pack +# Coded by ZC Tang @ Tsinghua Univ. e-mail: az_txycha@126.com +# Modified by He Li @ Tsinghua Univ. & XY Zhou @ Peking Univ. +# To use this script, please add 'out_mat_hs2 1' in ABACUS INPUT File +# Current version is capable of coping with f-orbitals +# 20220717: Read structure from running_scf.log +# 20220919: The suffix of the output sub-directories (OUT.suffix) can be set by ["basic"]["abacus_suffix"] keyword in preprocess.ini +# 20220920: Supporting cartesian coordinates in the log file +# 20231228: Supporting ABACUS v3.4 + +import os +import sys +import json +import re + +import numpy as np +from scipy.sparse import csr_matrix +from scipy.linalg import block_diag +import argparse +import h5py + + +Bohr2Ang = 0.529177249 +periodic_table = {'Ac': 89, 'Ag': 47, 'Al': 13, 'Am': 95, 'Ar': 18, 'As': 33, 'At': 85, 'Au': 79, 'B': 5, 'Ba': 56, + 'Be': 4, 'Bi': 83, 'Bk': 97, 'Br': 35, 'C': 6, 'Ca': 20, 'Cd': 48, 'Ce': 58, 'Cf': 98, 'Cl': 17, + 'Cm': 96, 'Co': 27, 'Cr': 24, 'Cs': 55, 'Cu': 29, 'Dy': 66, 'Er': 68, 'Es': 99, 'Eu': 63, 'F': 9, + 'Fe': 26, 'Fm': 100, 'Fr': 87, 'Ga': 31, 'Gd': 64, 'Ge': 32, 'H': 1, 'He': 2, 'Hf': 72, 'Hg': 80, + 'Ho': 67, 'I': 53, 'In': 49, 'Ir': 77, 'K': 19, 'Kr': 36, 'La': 57, 'Li': 3, 'Lr': 103, 'Lu': 71, + 'Md': 101, 'Mg': 12, 'Mn': 25, 'Mo': 42, 'N': 7, 'Na': 11, 'Nb': 41, 'Nd': 60, 'Ne': 10, 'Ni': 28, + 'No': 102, 'Np': 93, 'O': 8, 'Os': 76, 'P': 15, 'Pa': 91, 'Pb': 82, 'Pd': 46, 'Pm': 61, 'Po': 84, + 'Pr': 59, 'Pt': 78, 'Pu': 94, 'Ra': 88, 'Rb': 37, 'Re': 75, 'Rh': 45, 'Rn': 86, 'Ru': 44, 'S': 16, + 'Sb': 51, 'Sc': 21, 'Se': 34, 'Si': 14, 'Sm': 62, 'Sn': 50, 'Sr': 38, 'Ta': 73, 'Tb': 65, 'Tc': 43, + 'Te': 52, 'Th': 90, 'Ti': 22, 'Tl': 81, 'Tm': 69, 'U': 92, 'V': 23, 'W': 74, 'Xe': 54, 'Y': 39, + 'Yb': 70, 'Zn': 30, 'Zr': 40, 'Rf': 104, 'Db': 105, 'Sg': 106, 'Bh': 107, 'Hs': 108, 'Mt': 109, + 'Ds': 110, 'Rg': 111, 'Cn': 112, 'Nh': 113, 'Fl': 114, 'Mc': 115, 'Lv': 116, 'Ts': 117, 'Og': 118} + + +class OrbAbacus2DeepH: + def __init__(self): + self.Us_abacus2deeph = {} + self.Us_abacus2deeph[0] = np.eye(1) + self.Us_abacus2deeph[1] = np.eye(3)[[1, 2, 0]] + self.Us_abacus2deeph[2] = np.eye(5)[[0, 3, 4, 1, 2]] + self.Us_abacus2deeph[3] = np.eye(7)[[0, 1, 2, 3, 4, 5, 6]] + + minus_dict = { + 1: [0, 1], + 2: [3, 4], + 3: [1, 2, 5, 6], + } + for k, v in minus_dict.items(): + self.Us_abacus2deeph[k][v] *= -1 + + def get_U(self, l): + if l > 3: + raise NotImplementedError("Only support l = s, p, d, f") + return self.Us_abacus2deeph[l] + + def transform(self, mat, l_lefts, l_rights): + block_lefts = block_diag(*[self.get_U(l_left) for l_left in l_lefts]) + block_rights = block_diag(*[self.get_U(l_right) for l_right in l_rights]) + return block_lefts @ mat @ block_rights.T + +def abacus_parse(input_path, output_path, data_name, only_S=False, get_r=False): + input_path = os.path.abspath(input_path) + output_path = os.path.abspath(output_path) + os.makedirs(output_path, exist_ok=True) + + def find_target_line(f, target): + line = f.readline() + while line: + if target in line: + return line + line = f.readline() + return None + if only_S: + log_file_name = "running_get_S.log" + else: + log_file_name = "running_scf.log" + with open(os.path.join(input_path, data_name, log_file_name), 'r') as f: + f.readline() + line = f.readline() + # assert "WELCOME TO ABACUS" in line + assert find_target_line(f, "READING UNITCELL INFORMATION") is not None, 'Cannot find "READING UNITCELL INFORMATION" in log file' + num_atom_type = int(f.readline().split()[-1]) + + assert find_target_line(f, "lattice constant (Bohr)") is not None + lattice_constant = float(f.readline().split()[-1]) # unit is Angstrom + + site_norbits_dict = {} + orbital_types_dict = {} + for index_type in range(num_atom_type): + tmp = find_target_line(f, "READING ATOM TYPE") + assert tmp is not None, 'Cannot find "ATOM TYPE" in log file' + assert tmp.split()[-1] == str(index_type + 1) + if tmp is None: + raise Exception(f"Cannot find ATOM {index_type} in {log_file_name}") + + line = f.readline() + assert "atom label =" in line + atom_label = line.split()[-1] + assert atom_label in periodic_table, "Atom label should be in periodic table" + atom_type = periodic_table[atom_label] + + current_site_norbits = 0 + current_orbital_types = [] + while True: + line = f.readline() + if "number of zeta" in line: + tmp = line.split() + L = int(tmp[0][2:-1]) + num_L = int(tmp[-1]) + current_site_norbits += (2 * L + 1) * num_L + current_orbital_types.extend([L] * num_L) + else: + break + site_norbits_dict[atom_type] = current_site_norbits + orbital_types_dict[atom_type] = current_orbital_types + + line = find_target_line(f, "TOTAL ATOM NUMBER") + assert line is not None, 'Cannot find "TOTAL ATOM NUMBER" in log file' + nsites = int(line.split()[-1]) + + line = find_target_line(f, " COORDINATES") + assert line is not None, 'Cannot find "DIRECT COORDINATES" or "CARTESIAN COORDINATES" in log file' + if "DIRECT" in line: + coords_type = "direct" + elif "CARTESIAN" in line: + coords_type = "cartesian" + else: + raise ValueError('Cannot find "DIRECT COORDINATES" or "CARTESIAN COORDINATES" in log file') + + assert "atom" in f.readline() + frac_coords = np.zeros((nsites, 3)) + site_norbits = np.zeros(nsites, dtype=int) + element = np.zeros(nsites, dtype=int) + for index_site in range(nsites): + line = f.readline() + tmp = line.split() + assert "tau" in tmp[0] + atom_label = ''.join(re.findall(r'[A-Za-z]', tmp[0][5:])) + assert atom_label in periodic_table, "Atom label should be in periodic table" + element[index_site] = periodic_table[atom_label] + site_norbits[index_site] = site_norbits_dict[element[index_site]] + frac_coords[index_site, :] = np.array(tmp[1:4]) + norbits = int(np.sum(site_norbits)) + site_norbits_cumsum = np.cumsum(site_norbits) + + assert find_target_line(f, "Lattice vectors: (Cartesian coordinate: in unit of a_0)") is not None + lattice = np.zeros((3, 3)) + for index_lat in range(3): + lattice[index_lat, :] = np.array(f.readline().split()) + if coords_type == "cartesian": + frac_coords = frac_coords @ np.matrix(lattice).I + lattice = lattice * lattice_constant + if only_S: + spinful = False + else: + line = find_target_line(f, "NSPIN") + assert line is not None, 'Cannot find "NSPIN" in log file' + if "NSPIN == 1" in line: + spinful = False + elif "NSPIN == 4" in line: + spinful = True + else: + raise ValueError(f'{line} is not supported') + if only_S: + fermi_level = 0.0 + else: + with open(os.path.join(input_path, data_name, log_file_name), 'r') as f: + line = find_target_line(f, "EFERMI") + assert line is not None, 'Cannot find "EFERMI" in log file' + assert "eV" in line + fermi_level = float(line.split()[2]) + assert find_target_line(f, "EFERMI") is None, "There is more than one EFERMI in log file" + + np.savetxt(os.path.join(output_path, "lat.dat"), np.transpose(lattice)) + np.savetxt(os.path.join(output_path, "rlat.dat"), np.linalg.inv(lattice) * 2 * np.pi) + cart_coords = frac_coords @ lattice + np.savetxt(os.path.join(output_path, "site_positions.dat").format(output_path), np.transpose(cart_coords)) + np.savetxt(os.path.join(output_path, "element.dat"), element, fmt='%d') + info = {'nsites' : nsites, 'isorthogonal': False, 'isspinful': spinful, 'norbits': norbits, 'fermi_level': fermi_level} + with open('{}/info.json'.format(output_path), 'w') as info_f: + json.dump(info, info_f) + with open(os.path.join(output_path, "orbital_types.dat"), 'w') as f: + for atomic_number in element: + for index_l, l in enumerate(orbital_types_dict[atomic_number]): + if index_l == 0: + f.write(str(l)) + else: + f.write(f" {l}") + f.write('\n') + + U_orbital = OrbAbacus2DeepH() + def parse_matrix(matrix_path, factor, spinful=False): + matrix_dict = dict() + with open(matrix_path, 'r') as f: + line = f.readline() # read "Matrix Dimension of ..." + if not "Matrix Dimension of" in line: + line = f.readline() # ABACUS >= 3.0 + assert "Matrix Dimension of" in line + f.readline() # read "Matrix number of ..." + norbits = int(line.split()[-1]) + for line in f: + line1 = line.split() + if len(line1) == 0: + break + num_element = int(line1[3]) + if num_element != 0: + R_cur = np.array(line1[:3]).astype(int) + line2 = f.readline().split() + line3 = f.readline().split() + line4 = f.readline().split() + if not spinful: + hamiltonian_cur = csr_matrix((np.array(line2).astype(float), np.array(line3).astype(int), + np.array(line4).astype(int)), shape=(norbits, norbits)).toarray() + else: + line2 = np.char.replace(line2, '(', '') + line2 = np.char.replace(line2, ')', 'j') + line2 = np.char.replace(line2, ',', '+') + line2 = np.char.replace(line2, '+-', '-') + hamiltonian_cur = csr_matrix((np.array(line2).astype(np.complex128), np.array(line3).astype(int), + np.array(line4).astype(int)), shape=(norbits, norbits)).toarray() + for index_site_i in range(nsites): + for index_site_j in range(nsites): + key_str = f"[{R_cur[0]}, {R_cur[1]}, {R_cur[2]}, {index_site_i + 1}, {index_site_j + 1}]" + mat = hamiltonian_cur[(site_norbits_cumsum[index_site_i] + - site_norbits[index_site_i]) * (1 + spinful): + site_norbits_cumsum[index_site_i] * (1 + spinful), + (site_norbits_cumsum[index_site_j] - site_norbits[index_site_j]) * (1 + spinful): + site_norbits_cumsum[index_site_j] * (1 + spinful)] + if abs(mat).max() < 1e-8: + continue + if not spinful: + mat = U_orbital.transform(mat, orbital_types_dict[element[index_site_i]], + orbital_types_dict[element[index_site_j]]) + else: + mat = mat.reshape((site_norbits[index_site_i], 2, site_norbits[index_site_j], 2)) + mat = mat.transpose((1, 0, 3, 2)).reshape((2 * site_norbits[index_site_i], + 2 * site_norbits[index_site_j])) + mat = U_orbital.transform(mat, orbital_types_dict[element[index_site_i]] * 2, + orbital_types_dict[element[index_site_j]] * 2) + matrix_dict[key_str] = mat * factor + return matrix_dict, norbits + + if only_S: + overlap_dict, tmp = parse_matrix(os.path.join(input_path, "SR.csr"), 1) + assert tmp == norbits + else: + hamiltonian_dict, tmp = parse_matrix( + os.path.join(input_path, data_name, "data-HR-sparse_SPIN0.csr"), 13.605698, # Ryd2eV + spinful=spinful) + assert tmp == norbits * (1 + spinful) + overlap_dict, tmp = parse_matrix(os.path.join(input_path, data_name, "data-SR-sparse_SPIN0.csr"), 1, + spinful=spinful) + assert tmp == norbits * (1 + spinful) + if spinful: + overlap_dict_spinless = {} + for k, v in overlap_dict.items(): + overlap_dict_spinless[k] = v[:v.shape[0] // 2, :v.shape[1] // 2].real + overlap_dict_spinless, overlap_dict = overlap_dict, overlap_dict_spinless + + if not only_S: + with h5py.File(os.path.join(output_path, "hamiltonians.h5"), 'w') as fid: + for key_str, value in hamiltonian_dict.items(): + fid[key_str] = value + with h5py.File(os.path.join(output_path, "overlaps.h5"), 'w') as fid: + for key_str, value in overlap_dict.items(): + fid[key_str] = value + if get_r: + def parse_r_matrix(matrix_path, factor): + matrix_dict = dict() + with open(matrix_path, 'r') as f: + line = f.readline(); + norbits = int(line.split()[-1]) + for line in f: + line1 = line.split() + if len(line1) == 0: + break + assert len(line1) > 3 + R_cur = np.array(line1[:3]).astype(int) + mat_cur = np.zeros((3, norbits * norbits)) + for line_index in range(norbits * norbits): + line_mat = f.readline().split() + assert len(line_mat) == 3 + mat_cur[:, line_index] = np.array(line_mat) + mat_cur = mat_cur.reshape((3, norbits, norbits)) + + for index_site_i in range(nsites): + for index_site_j in range(nsites): + for direction in range(3): + key_str = f"[{R_cur[0]}, {R_cur[1]}, {R_cur[2]}, {index_site_i + 1}, {index_site_j + 1}, {direction + 1}]" + mat = mat_cur[direction, site_norbits_cumsum[index_site_i] + - site_norbits[index_site_i]:site_norbits_cumsum[index_site_i], + site_norbits_cumsum[index_site_j] + - site_norbits[index_site_j]:site_norbits_cumsum[index_site_j]] + if abs(mat).max() < 1e-8: + continue + mat = U_orbital.transform(mat, orbital_types_dict[element[index_site_i]], + orbital_types_dict[element[index_site_j]]) + matrix_dict[key_str] = mat * factor + return matrix_dict, norbits + position_dict, tmp = parse_r_matrix(os.path.join(input_path, data_name, "data-rR-tr_SPIN1"), 0.529177249) # Bohr2Ang + assert tmp == norbits + + with h5py.File(os.path.join(output_path, "positions.h5"), 'w') as fid: + for key_str, value in position_dict.items(): + fid[key_str] = value + + +if __name__ == '__main__': + parser = argparse.ArgumentParser(description='Predict Hamiltonian') + parser.add_argument( + '-i','--input_dir', type=str, default='./', + help='path of output subdirectory' + ) + parser.add_argument( + '-o','--output_dir', type=str, default='./', + help='path of output .h5 and .dat' + ) + parser.add_argument( + '-a','--abacus_suffix', type=str, default='ABACUS', + help='suffix of output subdirectory' + ) + parser.add_argument( + '-S','--only_S', type=int, default=0 + ) + parser.add_argument( + '-g','--get_r', type=int, default=0 + ) + args = parser.parse_args() + + input_path = args.input_dir + output_path = args.output_dir + data_name = "OUT." + args.abacus_suffix + only_S = bool(args.only_S) + get_r = bool(args.get_r) + print("only_S: {}".format(only_S)) + print("get_r: {}".format(get_r)) + abacus_parse(input_path, output_path, data_name, only_S, get_r) diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/aims_get_data.jl b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/aims_get_data.jl new file mode 100644 index 0000000000000000000000000000000000000000..0b041a28f5ed60ff3b06b4ba325668a5b53d3380 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/aims_get_data.jl @@ -0,0 +1,477 @@ +using JSON +using HDF5 +using LinearAlgebra +using DelimitedFiles +using StaticArrays +using ArgParse + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "NoTB.dat, basis-indices.out, geometry.in" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "" + arg_type = String + default = "./output" + "--save_overlap", "-s" + help = "" + arg_type = Bool + default = false + "--save_position", "-p" + help = "" + arg_type = Bool + default = false + end + return parse_args(s) +end +parsed_args = parse_commandline() + +input_dir = abspath(parsed_args["input_dir"]) +output_dir = abspath(parsed_args["output_dir"]) + +@assert isfile(joinpath(input_dir, "NoTB.dat")) +@assert isfile(joinpath(input_dir, "basis-indices.out")) +@assert isfile(joinpath(input_dir, "geometry.in")) + +# @info string("get data from: ", input_dir) +periodic_table = JSON.parsefile(joinpath(@__DIR__, "periodic_table.json")) +mkpath(output_dir) + +# The function parse_openmx below is come from "https://github.com/HopTB/HopTB.jl" +f = open(joinpath(input_dir, "NoTB.dat")) +# number of basis +@assert occursin("n_basis", readline(f)) # start +norbits = parse(Int64, readline(f)) +@assert occursin("end", readline(f)) # end +@assert occursin("n_ham", readline(f)) # start +nhams = parse(Int64, readline(f)) +@assert occursin("end", readline(f)) # end +@assert occursin("n_cell", readline(f)) # start +ncells = parse(Int64, readline(f)) +@assert occursin("end", readline(f)) # end +# lattice vector +@assert occursin("lattice_vector", readline(f)) # start +lat = Matrix{Float64}(I, 3, 3) +for i in 1:3 + lat[:, i] = map(x->parse(Float64, x), split(readline(f))) +end +@assert occursin("end", readline(f)) # end +# hamiltonian +@assert occursin("hamiltonian", readline(f)) # start +hamiltonian = zeros(nhams) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + hamiltonian[i:i + length(ln) - 1] = map(x->parse(Float64, x), ln) + i += length(ln) +end +# overlaps +@assert occursin("overlap", readline(f)) # start +overlaps = zeros(nhams) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + overlaps[i:i + length(ln) - 1] = map(x->parse(Float64, x), ln) + i += length(ln) +end +# index hamiltonian +@assert occursin("index_hamiltonian", readline(f)) # start +indexhamiltonian = zeros(Int64, ncells * norbits, 4) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + indexhamiltonian[i, :] = map(x->parse(Int64, x), ln) + i += 1 +end +# cell index +@assert occursin("cell_index", readline(f)) # start +cellindex = zeros(Int64, ncells, 3) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + if i <= ncells + cellindex[i, :] = map(x->parse(Int64, x), ln) + end + i += 1 +end +# column index hamiltonian +@assert occursin("column_index_hamiltonian", readline(f)) # start +columnindexhamiltonian = zeros(Int64, nhams) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + columnindexhamiltonian[i:i + length(ln) - 1] = map(x->parse(Int64, x), ln) + i += length(ln) +end +# positions +positions = zeros(nhams, 3) +for dir in 1:3 + positionsdir = zeros(nhams) + @assert occursin("position", readline(f)) # start + readline(f) # skip direction + i = 1 + while true + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + positionsdir[i:i + length(ln) - 1] = map(x->parse(Float64, x), ln) + i += length(ln) + end + positions[:, dir] = positionsdir +end +if !eof(f) + spinful = true + soc_matrix = zeros(nhams, 3) + for dir in 1:3 + socdir = zeros(nhams) + @assert occursin("soc_matrix", readline(f)) # start + readline(f) # skip direction + i = 1 + while true + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + socdir[i:i + length(ln) - 1] = map(x->parse(Float64, x), ln) + i += length(ln) + end + soc_matrix[:, dir] = socdir + end +else + spinful = false +end +close(f) + +orbital_types = Array{Array{Int64,1},1}(undef, 0) +basis_dir = joinpath(input_dir, "basis-indices.out") +@assert ispath(basis_dir) +f = open(basis_dir) +readline(f) +@assert split(readline(f))[1] == "fn." +basis_indices = zeros(Int64, norbits, 4) +for index_orbit in 1:norbits + line = map(x->parse(Int64, x), split(readline(f))[[1, 3, 4, 5, 6]]) + @assert line[1] == index_orbit + basis_indices[index_orbit, :] = line[2:5] + # basis_indices: 1 ia, 2 n, 3 l, 4 m + if size(orbital_types, 1) < line[2] + orbital_type = Array{Int64,1}(undef, 0) + push!(orbital_types, orbital_type) + end + if line[4] == line[5] + push!(orbital_types[line[2]], line[4]) + end +end +nsites = size(orbital_types, 1) +site_norbits = (x->sum(x .* 2 .+ 1)).(orbital_types) * (1 + spinful) +@assert norbits == sum(site_norbits) +site_norbits_cumsum = cumsum(site_norbits) +site_indices = zeros(Int64, norbits) +for index_site in 1:nsites + if index_site == 1 + site_indices[1:site_norbits_cumsum[index_site]] .= index_site + else + site_indices[site_norbits_cumsum[index_site - 1] + 1:site_norbits_cumsum[index_site]] .= index_site + end +end +close(f) + +f = open(joinpath(input_dir, "geometry.in")) +# atom_frac_pos = zeros(Float64, 3, nsites) +element = Array{Int64,1}(undef, 0) +index_atom = 0 +while !eof(f) + line = split(readline(f)) + if size(line, 1) > 0 && line[1] == "atom_frac" + global index_atom + index_atom += 1 + # atom_frac_pos[:, index_atom] = map(x->parse(Float64, x), line[[2, 3, 4]]) + push!(element, periodic_table[line[5]]["Atomic no"]) + end +end +@assert index_atom == nsites +# site_positions = lat * atom_frac_pos +close(f) + +@info string("spinful: ", spinful) +# write to file +site_positions = fill(NaN, (3, nsites)) +overlaps_dict = Dict{Array{Int64, 1}, Array{Float64, 2}}() +positions_dict = Dict{Array{Int64, 1}, Array{Float64, 2}}() +R_list = Set{Vector{Int64}}() +if spinful + hamiltonians_dict = Dict{Array{Int64, 1}, Array{Complex{Float64}, 2}}() + @error "spinful not implemented yet" + σx = [0 1; 1 0] + σy = [0 -im; im 0] + σz = [1 0; 0 -1] + σ0 = [1 0; 0 1] + nm = TBModel{ComplexF64}(2*norbits, lat, isorthogonal=false) + # convention here is first half up (spin=0); second half down (spin=1). + for i in 1:size(indexhamiltonian, 1) + for j in indexhamiltonian[i, 3]:indexhamiltonian[i, 4] + for nspin in 0:1 + for mspin in 0:1 + sethopping!(nm, + cellindex[indexhamiltonian[i, 1], :], + columnindexhamiltonian[j] + norbits * nspin, + indexhamiltonian[i, 2] + norbits * mspin, + σ0[nspin + 1, mspin + 1] * hamiltonian[j] - + (σx[nspin + 1, mspin + 1] * soc_matrix[j, 1] + + σy[nspin + 1, mspin + 1] * soc_matrix[j, 2] + + σz[nspin + 1, mspin + 1] * soc_matrix[j, 3]) * im) + setoverlap!(nm, + cellindex[indexhamiltonian[i, 1], :], + columnindexhamiltonian[j] + norbits * nspin, + indexhamiltonian[i, 2] + norbits * mspin, + σ0[nspin + 1, mspin + 1] * overlaps[j]) + end + end + end + end + for i in 1:size(indexhamiltonian, 1) + for j in indexhamiltonian[i, 3]:indexhamiltonian[i, 4] + for nspin in 0:1 + for mspin in 0:1 + for dir in 1:3 + setposition!(nm, + cellindex[indexhamiltonian[i, 1], :], + columnindexhamiltonian[j] + norbits * nspin, + indexhamiltonian[i, 2] + norbits * mspin, + dir, + σ0[nspin + 1, mspin + 1] * positions[j, dir]) + end + end + end + end + end + return nm +else + hamiltonians_dict = Dict{Array{Int64, 1}, Array{Float64, 2}}() + + for i in 1:size(indexhamiltonian, 1) + for j in indexhamiltonian[i, 3]:indexhamiltonian[i, 4] + R = cellindex[indexhamiltonian[i, 1], :] + push!(R_list, SVector{3, Int64}(R)) + orbital_i_whole = columnindexhamiltonian[j] + orbital_j_whole = indexhamiltonian[i, 2] + site_i = site_indices[orbital_i_whole] + site_j = site_indices[orbital_j_whole] + block_matrix_i = orbital_i_whole - site_norbits_cumsum[site_i] + site_norbits[site_i] + block_matrix_j = orbital_j_whole - site_norbits_cumsum[site_j] + site_norbits[site_j] + key = cat(dims=1, R, site_i, site_j) + key_inv = cat(dims=1, -R, site_j, site_i) + + mi = 0 + mj = 0 + # p-orbital + if basis_indices[orbital_i_whole, 3] == 1 + if basis_indices[orbital_i_whole, 4] == -1 + block_matrix_i += 1 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 0 + block_matrix_i += 1 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 1 + block_matrix_i += -2 + mi = 1 + end + end + if basis_indices[orbital_j_whole, 3] == 1 + if basis_indices[orbital_j_whole, 4] == -1 + block_matrix_j += 1 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 0 + block_matrix_j += 1 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 1 + block_matrix_j += -2 + mj = 1 + end + end + # d-orbital + if basis_indices[orbital_i_whole, 3] == 2 + if basis_indices[orbital_i_whole, 4] == -2 + block_matrix_i += 2 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == -1 + block_matrix_i += 3 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 0 + block_matrix_i += -2 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 1 + block_matrix_i += 0 + mi = 1 + elseif basis_indices[orbital_i_whole, 4] == 2 + block_matrix_i += -3 + mi = 0 + end + end + if basis_indices[orbital_j_whole, 3] == 2 + if basis_indices[orbital_j_whole, 4] == -2 + block_matrix_j += 2 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == -1 + block_matrix_j += 3 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 0 + block_matrix_j += -2 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 1 + block_matrix_j += 0 + mj = 1 + elseif basis_indices[orbital_j_whole, 4] == 2 + block_matrix_j += -3 + mj = 0 + end + end + # f-orbital + if basis_indices[orbital_i_whole, 3] == 3 + if basis_indices[orbital_i_whole, 4] == -3 + block_matrix_i += 6 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == -2 + block_matrix_i += 3 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == -1 + block_matrix_i += 0 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 0 + block_matrix_i += -3 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 1 + block_matrix_i += -3 + mi = 1 + elseif basis_indices[orbital_i_whole, 4] == 2 + block_matrix_i += -2 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 3 + block_matrix_i += -1 + mi = 1 + end + end + if basis_indices[orbital_j_whole, 3] == 3 + if basis_indices[orbital_j_whole, 4] == -3 + block_matrix_j += 6 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == -2 + block_matrix_j += 3 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == -1 + block_matrix_j += 0 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 0 + block_matrix_j += -3 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 1 + block_matrix_j += -3 + mj = 1 + elseif basis_indices[orbital_j_whole, 4] == 2 + block_matrix_j += -2 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 3 + block_matrix_j += -1 + mj = 1 + end + end + if (basis_indices[orbital_i_whole, 3] > 3) || (basis_indices[orbital_j_whole, 3] > 3) + @error("The case of l>3 is not implemented") + end + + if !(key ∈ keys(hamiltonians_dict)) + # overlaps_dict[key] = fill(convert(Float64, NaN), (site_norbits[site_i], site_norbits[site_j])) + overlaps_dict[key] = zeros(Float64, site_norbits[site_i], site_norbits[site_j]) + hamiltonians_dict[key] = zeros(Float64, site_norbits[site_i], site_norbits[site_j]) + for direction in 1:3 + positions_dict[cat(dims=1, key, direction)] = zeros(Float64, site_norbits[site_i], site_norbits[site_j]) + end + end + if !(key_inv ∈ keys(hamiltonians_dict)) + overlaps_dict[key_inv] = zeros(Float64, site_norbits[site_j], site_norbits[site_i]) + hamiltonians_dict[key_inv] = zeros(Float64, site_norbits[site_j], site_norbits[site_i]) + for direction in 1:3 + positions_dict[cat(dims=1, key_inv, direction)] = zeros(Float64, site_norbits[site_j], site_norbits[site_i]) + end + end + overlaps_dict[key][block_matrix_i, block_matrix_j] = overlaps[j] * (-1) ^ (mi + mj) + hamiltonians_dict[key][block_matrix_i, block_matrix_j] = hamiltonian[j] * (-1) ^ (mi + mj) + for direction in 1:3 + positions_dict[cat(dims=1, key, direction)][block_matrix_i, block_matrix_j] = positions[j, direction] * (-1) ^ (mi + mj) + end + + overlaps_dict[key_inv][block_matrix_j, block_matrix_i] = overlaps[j] * (-1) ^ (mi + mj) + hamiltonians_dict[key_inv][block_matrix_j, block_matrix_i] = hamiltonian[j] * (-1) ^ (mi + mj) + for direction in 1:3 + positions_dict[cat(dims=1, key_inv, direction)][block_matrix_j, block_matrix_i] = positions[j, direction] * (-1) ^ (mi + mj) + if (R == [0, 0, 0]) && (block_matrix_i == block_matrix_j) && isnan(site_positions[direction, site_i]) + site_positions[direction, site_i] = positions[j, direction] + end + end + end + end +end + +if parsed_args["save_overlap"] + h5open(joinpath(output_dir, "overlaps.h5"), "w") do fid + for (key, overlap) in overlaps_dict + write(fid, string(key), permutedims(overlap)) + end + end +end +h5open(joinpath(output_dir, "hamiltonians.h5"), "w") do fid + for (key, hamiltonian) in hamiltonians_dict + write(fid, string(key), permutedims(hamiltonian)) # npz似乎为julia专门做了个转置而h5没有做 + end +end +if parsed_args["save_position"] + h5open(joinpath(output_dir, "positions.h5"), "w") do fid + for (key, position) in positions_dict + write(fid, string(key), permutedims(position)) # npz似乎为julia专门做了个转置而h5没有做 + end + end +end + +open(joinpath(output_dir, "orbital_types.dat"), "w") do f + writedlm(f, orbital_types) +end +open(joinpath(output_dir, "lat.dat"), "w") do f + writedlm(f, lat) +end +rlat = 2pi * inv(lat)' +open(joinpath(output_dir, "rlat.dat"), "w") do f + writedlm(f, rlat) +end +open(joinpath(output_dir, "site_positions.dat"), "w") do f + writedlm(f, site_positions) +end +R_list = collect(R_list) +open(joinpath(output_dir, "R_list.dat"), "w") do f + writedlm(f, R_list) +end +info_dict = Dict( + "isspinful" => spinful + ) +open(joinpath(output_dir, "info.json"), "w") do f + write(f, json(info_dict, 4)) +end +open(joinpath(output_dir, "element.dat"), "w") do f + writedlm(f, element) +end diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/get_rc.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/get_rc.py new file mode 100644 index 0000000000000000000000000000000000000000..70414629f6a04cee25081a124ce26ea1f0c80143 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/get_rc.py @@ -0,0 +1,165 @@ +import os +import json + +import h5py +import numpy as np +import torch + + +class Neighbours: + def __init__(self): + self.Rs = [] + self.dists = [] + self.eijs = [] + self.indices = [] + + def __str__(self): + return 'Rs: {}\ndists: {}\neijs: {}\nindices: {}'.format( + self.Rs, self.dists, self.indices, self.eijs) + + +def _get_local_coordinate(eij, neighbours_i, gen_rc_idx=False, atom_j=None, atom_j_R=None, r2_rand=False): + if gen_rc_idx: + rc_idx = np.full(8, np.nan, dtype=np.int32) + assert r2_rand is False + assert atom_j is not None, 'atom_j must be specified when gen_rc_idx is True' + assert atom_j_R is not None, 'atom_j_R must be specified when gen_rc_idx is True' + else: + rc_idx = None + if r2_rand: + r2_list = [] + + if not np.allclose(eij.detach(), torch.zeros_like(eij)): + r1 = eij + if gen_rc_idx: + rc_idx[0] = atom_j + rc_idx[1:4] = atom_j_R + else: + r1 = neighbours_i.eijs[1] + if gen_rc_idx: + rc_idx[0] = neighbours_i.indices[1] + rc_idx[1:4] = neighbours_i.Rs[1] + r2_flag = None + for r2, r2_index, r2_R in zip(neighbours_i.eijs[1:], neighbours_i.indices[1:], neighbours_i.Rs[1:]): + if torch.norm(torch.cross(r1, r2)) > 1e-6: + if gen_rc_idx: + rc_idx[4] = r2_index + rc_idx[5:8] = r2_R + r2_flag = True + if r2_rand: + if (len(r2_list) == 0) or (torch.norm(r2_list[0]) + 0.5 > torch.norm(r2)): + r2_list.append(r2) + else: + break + else: + break + assert r2_flag is not None, "There is no linear independent chemical bond in the Rcut range, this may be caused by a too small Rcut or the structure is 1D" + if r2_rand: + # print(f"r2 is randomly chosen from {len(r2_list)} candidates") + r2 = r2_list[np.random.randint(len(r2_list))] + local_coordinate_1 = r1 / torch.norm(r1) + local_coordinate_2 = torch.cross(r1, r2) / torch.norm(torch.cross(r1, r2)) + local_coordinate_3 = torch.cross(local_coordinate_1, local_coordinate_2) + return torch.stack([local_coordinate_1, local_coordinate_2, local_coordinate_3], dim=-1), rc_idx + + +def get_rc(input_dir, output_dir, radius, r2_rand=False, gen_rc_idx=False, gen_rc_by_idx="", create_from_DFT=True, neighbour_file='overlaps.h5', if_require_grad=False, cart_coords=None): + if not if_require_grad: + assert os.path.exists(os.path.join(input_dir, 'site_positions.dat')), 'No site_positions.dat found in {}'.format(input_dir) + cart_coords = torch.tensor(np.loadtxt(os.path.join(input_dir, 'site_positions.dat')).T) + else: + assert cart_coords is not None, 'cart_coords must be provided if "if_require_grad" is True' + assert os.path.exists(os.path.join(input_dir, 'lat.dat')), 'No lat.dat found in {}'.format(input_dir) + lattice = torch.tensor(np.loadtxt(os.path.join(input_dir, 'lat.dat')).T, dtype=cart_coords.dtype) + + rc_dict = {} + if gen_rc_idx: + assert r2_rand is False, 'r2_rand must be False when gen_rc_idx is True' + assert gen_rc_by_idx == "", 'gen_rc_by_idx must be "" when gen_rc_idx is True' + rc_idx_dict = {} + neighbours_dict = {} + if gen_rc_by_idx != "": + # print(f'get local coordinate using {os.path.join(gen_rc_by_idx, "rc_idx.h5")} from: {input_dir}') + assert os.path.exists(os.path.join(gen_rc_by_idx, "rc_idx.h5")), 'Atomic indices for constructing rc rc_idx.h5 is not found in {}'.format(gen_rc_by_idx) + fid_rc_idx = h5py.File(os.path.join(gen_rc_by_idx, "rc_idx.h5"), 'r') + for key_str, rc_idx in fid_rc_idx.items(): + key = json.loads(key_str) + # R = torch.tensor([key[0], key[1], key[2]]) + atom_i = key[3] - 1 + cart_coords_i = cart_coords[atom_i] + + r1 = cart_coords[rc_idx[0]] + torch.tensor(rc_idx[1:4]).type(cart_coords.dtype) @ lattice - cart_coords_i + r2 = cart_coords[rc_idx[4]] + torch.tensor(rc_idx[5:8]).type(cart_coords.dtype) @ lattice - cart_coords_i + local_coordinate_1 = r1 / torch.norm(r1) + local_coordinate_2 = torch.cross(r1, r2) / torch.norm(torch.cross(r1, r2)) + local_coordinate_3 = torch.cross(local_coordinate_1, local_coordinate_2) + + rc_dict[key_str] = torch.stack([local_coordinate_1, local_coordinate_2, local_coordinate_3], dim=-1) + fid_rc_idx.close() + else: + # print("get local coordinate from:", input_dir) + if create_from_DFT: + assert os.path.exists(os.path.join(input_dir, neighbour_file)), 'No {} found in {}'.format(neighbour_file, input_dir) + fid_OLP = h5py.File(os.path.join(input_dir, neighbour_file), 'r') + for key_str in fid_OLP.keys(): + key = json.loads(key_str) + R = torch.tensor([key[0], key[1], key[2]]) + atom_i = key[3] - 1 + atom_j = key[4] - 1 + cart_coords_i = cart_coords[atom_i] + cart_coords_j = cart_coords[atom_j] + R.type(cart_coords.dtype) @ lattice + eij = cart_coords_j - cart_coords_i + dist = torch.norm(eij) + if radius > 0 and dist > radius: + continue + if atom_i not in neighbours_dict: + neighbours_dict[atom_i] = Neighbours() + neighbours_dict[atom_i].Rs.append(R) + neighbours_dict[atom_i].dists.append(dist) + neighbours_dict[atom_i].eijs.append(eij) + neighbours_dict[atom_i].indices.append(atom_j) + + for atom_i, neighbours_i in neighbours_dict.items(): + neighbours_i.Rs = torch.stack(neighbours_i.Rs) + neighbours_i.dists = torch.tensor(neighbours_i.dists, dtype=cart_coords.dtype) + neighbours_i.eijs = torch.stack(neighbours_i.eijs) + neighbours_i.indices = torch.tensor(neighbours_i.indices) + + neighbours_i.dists, sorted_index = torch.sort(neighbours_i.dists) + neighbours_i.Rs = neighbours_i.Rs[sorted_index] + neighbours_i.eijs = neighbours_i.eijs[sorted_index] + neighbours_i.indices = neighbours_i.indices[sorted_index] + + assert np.allclose(neighbours_i.eijs[0].detach(), torch.zeros_like(neighbours_i.eijs[0])), 'eijs[0] should be zero' + + for R, eij, atom_j, atom_j_R in zip(neighbours_i.Rs, neighbours_i.eijs, neighbours_i.indices, neighbours_i.Rs): + key_str = str(list([*R.tolist(), atom_i + 1, atom_j.item() + 1])) + if gen_rc_idx: + rc_dict[key_str], rc_idx_dict[key_str] = _get_local_coordinate(eij, neighbours_i, gen_rc_idx, atom_j, atom_j_R) + else: + rc_dict[key_str] = _get_local_coordinate(eij, neighbours_i, r2_rand=r2_rand)[0] + else: + raise NotImplementedError + + if create_from_DFT: + fid_OLP.close() + + if if_require_grad: + return rc_dict + else: + if os.path.exists(os.path.join(output_dir, 'rc_julia.h5')): + rc_old_flag = True + fid_rc_old = h5py.File(os.path.join(output_dir, 'rc_julia.h5'), 'r') + else: + rc_old_flag = False + fid_rc = h5py.File(os.path.join(output_dir, 'rc.h5'), 'w') + for k, v in rc_dict.items(): + if rc_old_flag: + assert np.allclose(v, fid_rc_old[k][...], atol=1e-4), f"{k}, {v}, {fid_rc_old[k][...]}" + fid_rc[k] = v + fid_rc.close() + if gen_rc_idx: + fid_rc_idx = h5py.File(os.path.join(output_dir, 'rc_idx.h5'), 'w') + for k, v in rc_idx_dict.items(): + fid_rc_idx[k] = v + fid_rc_idx.close() diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_get_data.jl b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_get_data.jl new file mode 100644 index 0000000000000000000000000000000000000000..da6f4b53a45f0f17a8c895ccda35175a87dc0317 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_get_data.jl @@ -0,0 +1,471 @@ +using StaticArrays +using LinearAlgebra +using HDF5 +using JSON +using DelimitedFiles +using Statistics +using ArgParse + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "" + arg_type = String + default = "./output" + "--if_DM", "-d" + help = "" + arg_type = Bool + default = false + "--save_overlap", "-s" + help = "" + arg_type = Bool + default = false + end + return parse_args(s) +end +parsed_args = parse_commandline() + +# @info string("get data from: ", parsed_args["input_dir"]) +periodic_table = JSON.parsefile(joinpath(@__DIR__, "periodic_table.json")) + +#= +struct Site_list + R::Array{StaticArrays.SArray{Tuple{3},Int16,1,3},1} + site::Array{Int64,1} + pos::Array{Float64,2} +end + +function _cal_neighbour_site(e_ij::Array{Float64,2},Rcut::Float64) + r_ij = sum(dims=1,e_ij.^2)[1,:] + p = sortperm(r_ij) + j_cut = searchsorted(r_ij[p],Rcut^2).stop + return p[1:j_cut] +end + +function cal_neighbour_site(site_positions::Matrix{<:Real}, lat::Matrix{<:Real}, R_list::Union{Vector{SVector{3, Int64}}, Vector{Vector{Int64}}}, nsites::Int64, Rcut::Float64) + # writed by lihe + neighbour_site = Array{Site_list,1}([]) + # R_list = collect(keys(tm.hoppings)) + pos_R_list = map(R -> collect(lat * R), R_list) + pos_j_list = cat(dims=2, map(pos_R -> pos_R .+ site_positions, pos_R_list)...) + for site_i in 1:nsites + pos_i = site_positions[:, site_i] + e_ij = pos_j_list .- pos_i + p = _cal_neighbour_site(e_ij, Rcut) + R_ordered = R_list[map(x -> div(x + (nsites - 1), nsites),p)] + site_ordered = map(x -> mod(x - 1, nsites) + 1,p) + pos_ordered = e_ij[:,p] + @assert pos_ordered[:,1] ≈ [0,0,0] + push!(neighbour_site, Site_list(R_ordered, site_ordered, pos_ordered)) + end + return neighbour_site +end + +function _get_local_coordinate(e_ij::Array{Float64,1},site_list_i::Site_list) + if e_ij != [0,0,0] + r1 = e_ij + else + r1 = site_list_i.pos[:,2] + end + nsites_i = length(site_list_i.R) + r2 = [0,0,0] + for j in 1:nsites_i + r2 = site_list_i.pos[:,j] + if norm(cross(r1,r2)) != 0 + break + end + if j == nsites_i + for k in 1:3 + r2 = [[1,0,0],[0,1,0],[0,0,1]][k] + if norm(cross(r1,r2)) != 0 + break + end + end + end + end + if r2 == [0,0,0] + error("there is no linear independent chemical bond in the Rcut range, this may be caused by a too small Rcut or the structure is1D") + end + local_coordinate = zeros(Float64,(3,3)) + local_coordinate[:,1] = r1/norm(r1) + + local_coordinate[:,2] = cross(r1,r2)/norm(cross(r1,r2)) + local_coordinate[:,3] = cross(local_coordinate[:,1],local_coordinate[:,2]) + return local_coordinate +end + +function get_local_coordinates(site_positions::Matrix{<:Real}, lat::Matrix{<:Real}, R_list::Vector{SVector{3, Int64}}, Rcut::Float64)::Dict{Array{Int64,1},Array{Float64,2}} + nsites = size(site_positions, 2) + neighbour_site = cal_neighbour_site(site_positions, lat, R_list, nsites, Rcut) + local_coordinates = Dict{Array{Int64,1},Array{Float64,2}}() + for site_i = 1:nsites + site_list_i = neighbour_site[site_i] + nsites_i = length(site_list_i.R) + for j = 1:nsites_i + R = site_list_i.R[j]; site_j = site_list_i.site[j]; e_ij = site_list_i.pos[:,j] + local_coordinate = _get_local_coordinate(e_ij, site_list_i) + local_coordinates[cat(dims=1, R, site_i, site_j)] = local_coordinate + end + end + return local_coordinates +end +=# + +# The function parse_openmx below is come from "https://github.com/HopTB/HopTB.jl" +function parse_openmx(filepath::String; return_DM::Bool = false) + # define some helper functions for mixed structure of OpenMX binary data file. + function multiread(::Type{T}, f, size)::Vector{T} where T + ret = Vector{T}(undef, size) + read!(f, ret);ret + end + multiread(f, size) = multiread(Int32, f, size) + + function read_mixed_matrix(::Type{T}, f, dims::Vector{<:Integer}) where T + ret::Vector{Vector{T}} = [] + for i = dims; t = Vector{T}(undef, i);read!(f, t);push!(ret, t); end; ret + end + + function read_matrix_in_mixed_matrix(::Type{T}, f, spins, atomnum, FNAN, natn, Total_NumOrbs) where T + ret = Vector{Vector{Vector{Matrix{T}}}}(undef, spins) + for spin = 1:spins;t_spin = Vector{Vector{Matrix{T}}}(undef, atomnum) + for ai = 1:atomnum;t_ai = Vector{Matrix{T}}(undef, FNAN[ai]) + for aj_inner = 1:FNAN[ai] + t = Matrix{T}(undef, Total_NumOrbs[natn[ai][aj_inner]], Total_NumOrbs[ai]) + read!(f, t);t_ai[aj_inner] = t + end;t_spin[ai] = t_ai + end;ret[spin] = t_spin + end;return ret + end + read_matrix_in_mixed_matrix(f, spins, atomnum, FNAN, natn, Total_NumOrbs) = read_matrix_in_mixed_matrix(Float64, f, spins, atomnum, FNAN, natn, Total_NumOrbs) + + read_3d_vecs(::Type{T}, f, num) where T = reshape(multiread(T, f, 4 * num), 4, Int(num))[2:4,:] + read_3d_vecs(f, num) = read_3d_vecs(Float64, f, num) + # End of helper functions + + bound_multiread(T, size) = multiread(T, f, size) + bound_multiread(size) = multiread(f, size) + bound_read_mixed_matrix() = read_mixed_matrix(Int32, f, FNAN) + bound_read_matrix_in_mixed_matrix(spins) = read_matrix_in_mixed_matrix(f, spins, atomnum, FNAN, natn, Total_NumOrbs) + bound_read_3d_vecs(num) = read_3d_vecs(f, num) + bound_read_3d_vecs(::Type{T}, num) where T = read_3d_vecs(T, f, num) + # End of bound helper functions + + f = open(filepath) + atomnum, SpinP_switch, Catomnum, Latomnum, Ratomnum, TCpyCell, order_max = bound_multiread(7) + @assert (SpinP_switch >> 2) == 3 "DeepH-pack only supports OpenMX v3.9. Please check your OpenMX version" + SpinP_switch &= 0x03 + + atv, atv_ijk = bound_read_3d_vecs.([Float64,Int32], TCpyCell + 1) + + Total_NumOrbs, FNAN = bound_multiread.([atomnum,atomnum]) + FNAN .+= 1 + natn = bound_read_mixed_matrix() + ncn = ((x)->x .+ 1).(bound_read_mixed_matrix()) # These is to fix that atv and atv_ijk starts from 0 in original C code. + + tv, rtv, Gxyz = bound_read_3d_vecs.([3,3,atomnum]) + + Hk = bound_read_matrix_in_mixed_matrix(SpinP_switch + 1) + iHk = SpinP_switch == 3 ? bound_read_matrix_in_mixed_matrix(3) : nothing + OLP = bound_read_matrix_in_mixed_matrix(1)[1] + OLP_r = [] + for dir in 1:3, order in 1:order_max + t = bound_read_matrix_in_mixed_matrix(1)[1] + if order == 1 push!(OLP_r, t) end + end + OLP_p = bound_read_matrix_in_mixed_matrix(3) + DM = bound_read_matrix_in_mixed_matrix(SpinP_switch + 1) + iDM = bound_read_matrix_in_mixed_matrix(2) + solver = bound_multiread(1)[1] + chem_p, E_temp = bound_multiread(Float64, 2) + dipole_moment_core, dipole_moment_background = bound_multiread.(Float64, [3,3]) + Valence_Electrons, Total_SpinS = bound_multiread(Float64, 2) + dummy_blocks = bound_multiread(1)[1] + for i in 1:dummy_blocks + bound_multiread(UInt8, 256) + end + + # we suppose that the original output file(.out) was appended to the end of the scfout file. + function strip1(s::Vector{UInt8}) + startpos = 0 + for i = 1:length(s) + 1 + if i > length(s) || s[i] & 0x80 != 0 || !isspace(Char(s[i] & 0x7f)) + startpos = i + break + end + end + return s[startpos:end] + end + function startswith1(s::Vector{UInt8}, prefix::Vector{UInt8}) + return length(s) >= length(prefix) && s[1:length(prefix)] == prefix + end + function isnum(s::Char) + if s >= '1' && s <= '9' + return true + else + return false + end + end + + function isorb(s::Char) + if s in ['s','p','d','f'] + return true + else + return false + end + end + + function orbital_types_str2num(str::AbstractString) + orbs = split(str, isnum, keepempty = false) + nums = map(x->parse(Int, x), split(str, isorb, keepempty = false)) + orb2l = Dict("s" => 0, "p" => 1, "d" => 2, "f" => 3) + @assert length(orbs) == length(nums) + orbital_types = Array{Int64,1}(undef, 0) + for (orb, num) in zip(orbs, nums) + for i = 1:num + push!(orbital_types, orb2l[orb]) + end + end + return orbital_types + end + + function find_target_line(target_line::String) + target_line_UInt8 = Vector{UInt8}(target_line) + while !startswith1(strip1(Vector{UInt8}(readline(f))), target_line_UInt8) + if eof(f) + error(string(target_line, "not found. Please check if the .out file was appended to the end of .scfout file!")) + end + end + end + +# @info """get orbital setting of element:orbital_types_element::Dict{String,Array{Int64,1}} "element" => orbital_types""" + find_target_line("" + break + end + element = split(str)[1] + orbital_types_str = split(split(str)[2], "-")[2] + orbital_types_element[element] = orbital_types_str2num(orbital_types_str) + end + + +# @info "get Chemical potential (Hartree)" + find_target_line("(see also PRB 72, 045121(2005) for the energy contributions)") + readline(f) + readline(f) + readline(f) + str = split(readline(f)) + @assert "Chemical" == str[1] + @assert "potential" == str[2] + @assert "(Hartree)" == str[3] + ev2Hartree = 0.036749324533634074 + fermi_level = parse(Float64, str[length(str)])/ev2Hartree + + # @info "get Chemical potential (Hartree)" + # find_target_line("Eigenvalues (Hartree)") + # for i = 1:2;@assert readline(f) == "***********************************************************";end + # readline(f) + # str = split(readline(f)) + # ev2Hartree = 0.036749324533634074 + # fermi_level = parse(Float64, str[length(str)])/ev2Hartree + + +# @info "get Fractional coordinates & orbital types:" + find_target_line("Fractional coordinates of the final structure") + target_line = Vector{UInt8}("Fractional coordinates of the final structure") + for i = 1:2;@assert readline(f) == "***********************************************************";end + @assert readline(f) == "" + orbital_types = Array{Array{Int64,1},1}(undef, 0) #orbital_types + element = Array{Int64,1}(undef, 0) #orbital_types + atom_frac_pos = zeros(3, atomnum) #Fractional coordinates + for i = 1:atomnum + str = readline(f) + element_str = split(str)[2] + push!(orbital_types, orbital_types_element[element_str]) + m = match(r"^\s*\d+\s+\w+\s+([0-9+-.Ee]+)\s+([0-9+-.Ee]+)\s+([0-9+-.Ee]+)", str) + push!(element, periodic_table[element_str]["Atomic no"]) + atom_frac_pos[:,i] = ((x)->parse(Float64, x)).(m.captures) + end + atom_pos = tv * atom_frac_pos + close(f) + + # use the atom_pos to fix + # TODO: Persuade wangc to accept the following code, which seems hopeless and meaningless. + """ + for axis = 1:3 + ((x2, y2, z)->((x, y)->x .+= z * y).(x2, y2)).(OLP_r[axis], OLP, atom_pos[axis,:]) + end + """ + for axis in 1:3,i in 1:atomnum, j in 1:FNAN[i] + OLP_r[axis][i][j] .+= atom_pos[axis,i] * OLP[i][j] + end + + # fix type mismatch + atv_ijk = Matrix{Int64}(atv_ijk) + + if return_DM + return element, atomnum, SpinP_switch, atv, atv_ijk, Total_NumOrbs, FNAN, natn, ncn, tv, Hk, iHk, OLP, OLP_r, orbital_types, fermi_level, atom_pos, DM + else + return element, atomnum, SpinP_switch, atv, atv_ijk, Total_NumOrbs, FNAN, natn, ncn, tv, Hk, iHk, OLP, OLP_r, orbital_types, fermi_level, atom_pos, nothing + end +end + +function get_data(filepath_scfout::String, Rcut::Float64; if_DM::Bool = false) + element, nsites, SpinP_switch, atv, atv_ijk, Total_NumOrbs, FNAN, natn, ncn, lat, Hk, iHk, OLP, OLP_r, orbital_types, fermi_level, site_positions, DM = parse_openmx(filepath_scfout; return_DM=if_DM) + + for t in [Hk, iHk] + if t != nothing + ((x)->((y)->((z)->z .*= 27.2113845).(y)).(x)).(t) # Hartree to eV + end + end + site_positions .*= 0.529177249 # Bohr to Ang + lat .*= 0.529177249 # Bohr to Ang + + # get R_list + R_list = Set{Vector{Int64}}() + for atom_i in 1:nsites, index_nn_i in 1:FNAN[atom_i] + atom_j = natn[atom_i][index_nn_i] + R = atv_ijk[:, ncn[atom_i][index_nn_i]] + push!(R_list, SVector{3, Int64}(R)) + end + R_list = collect(R_list) + + # get neighbour_site + nsites = size(site_positions, 2) + # neighbour_site = cal_neighbour_site(site_positions, lat, R_list, nsites, Rcut) + # local_coordinates = Dict{Array{Int64, 1}, Array{Float64, 2}}() + + # process hamiltonian + norbits = sum(Total_NumOrbs) + overlaps = Dict{Array{Int64, 1}, Array{Float64, 2}}() + if SpinP_switch == 0 + spinful = false + hamiltonians = Dict{Array{Int64, 1}, Array{Float64, 2}}() + if if_DM + density_matrixs = Dict{Array{Int64, 1}, Array{Float64, 2}}() + else + density_matrixs = nothing + end + elseif SpinP_switch == 1 + error("Collinear spin is not supported currently") + elseif SpinP_switch == 3 + @assert if_DM == false + density_matrixs = nothing + spinful = true + for i in 1:length(Hk[4]),j in 1:length(Hk[4][i]) + Hk[4][i][j] += iHk[3][i][j] + iHk[3][i][j] = -Hk[4][i][j] + end + hamiltonians = Dict{Array{Int64, 1}, Array{Complex{Float64}, 2}}() + else + error("SpinP_switch is $SpinP_switch, rather than valid values 0, 1 or 3") + end + + for site_i in 1:nsites, index_nn_i in 1:FNAN[site_i] + site_j = natn[site_i][index_nn_i] + R = atv_ijk[:, ncn[site_i][index_nn_i]] + e_ij = lat * R + site_positions[:, site_j] - site_positions[:, site_i] + # if norm(e_ij) > Rcut + # continue + # end + key = cat(dims=1, R, site_i, site_j) + # site_list_i = neighbour_site[site_i] + # local_coordinate = _get_local_coordinate(e_ij, site_list_i) + # local_coordinates[key] = local_coordinate + + overlap = permutedims(OLP[site_i][index_nn_i]) + overlaps[key] = overlap + if SpinP_switch == 0 + hamiltonian = permutedims(Hk[1][site_i][index_nn_i]) + hamiltonians[key] = hamiltonian + if if_DM + density_matrix = permutedims(DM[1][site_i][index_nn_i]) + density_matrixs[key] = density_matrix + end + elseif SpinP_switch == 1 + error("Collinear spin is not supported currently") + elseif SpinP_switch == 3 + key_inv = cat(dims=1, -R, site_j, site_i) + + len_i_wo_spin = Total_NumOrbs[site_i] + len_j_wo_spin = Total_NumOrbs[site_j] + + if !(key in keys(hamiltonians)) + @assert !(key_inv in keys(hamiltonians)) + hamiltonians[key] = zeros(Complex{Float64}, len_i_wo_spin * 2, len_j_wo_spin * 2) + hamiltonians[key_inv] = zeros(Complex{Float64}, len_j_wo_spin * 2, len_i_wo_spin * 2) + end + for spini in 0:1,spinj in spini:1 + Hk_real, Hk_imag = spini == 0 ? spinj == 0 ? (Hk[1][site_i][index_nn_i], iHk[1][site_i][index_nn_i]) : (Hk[3][site_i][index_nn_i], Hk[4][site_i][index_nn_i]) : spinj == 0 ? (Hk[3][site_i][index_nn_i], iHk[3][site_i][index_nn_i]) : (Hk[2][site_i][index_nn_i], iHk[2][site_i][index_nn_i]) + hamiltonians[key][spini * len_i_wo_spin + 1 : (spini + 1) * len_i_wo_spin, spinj * len_j_wo_spin + 1 : (spinj + 1) * len_j_wo_spin] = permutedims(Hk_real) + im * permutedims(Hk_imag) + if spini == 0 && spinj == 1 + hamiltonians[key_inv][1 * len_j_wo_spin + 1 : (1 + 1) * len_j_wo_spin, 0 * len_i_wo_spin + 1 : (0 + 1) * len_i_wo_spin] = (permutedims(Hk_real) + im * permutedims(Hk_imag))' + end + end + else + error("SpinP_switch is $SpinP_switch, rather than valid values 0, 1 or 3") + end + end + + return element, overlaps, density_matrixs, hamiltonians, fermi_level, orbital_types, lat, site_positions, spinful, R_list +end + +parsed_args["input_dir"] = abspath(parsed_args["input_dir"]) +mkpath(parsed_args["output_dir"]) +cd(parsed_args["output_dir"]) + +element, overlaps, density_matrixs, hamiltonians, fermi_level, orbital_types, lat, site_positions, spinful, R_list = get_data(joinpath(parsed_args["input_dir"], "openmx.scfout"), -1.0; if_DM=parsed_args["if_DM"]) + +if parsed_args["if_DM"] + h5open("density_matrixs.h5", "w") do fid + for (key, density_matrix) in density_matrixs + write(fid, string(key), permutedims(density_matrix)) + end + end +end +if parsed_args["save_overlap"] + h5open("overlaps.h5", "w") do fid + for (key, overlap) in overlaps + write(fid, string(key), permutedims(overlap)) + end + end +end +h5open("hamiltonians.h5", "w") do fid + for (key, hamiltonian) in hamiltonians + write(fid, string(key), permutedims(hamiltonian)) + end +end + +info_dict = Dict( + "fermi_level" => fermi_level, + "isspinful" => spinful + ) +open("info.json", "w") do f + write(f, json(info_dict, 4)) +end +open("site_positions.dat", "w") do f + writedlm(f, site_positions) +end +open("R_list.dat", "w") do f + writedlm(f, R_list) +end +open("lat.dat", "w") do f + writedlm(f, lat) +end +rlat = 2pi * inv(lat)' +open("rlat.dat", "w") do f + writedlm(f, rlat) +end +open("orbital_types.dat", "w") do f + writedlm(f, orbital_types) +end +open("element.dat", "w") do f + writedlm(f, element) +end diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_parse.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_parse.py new file mode 100644 index 0000000000000000000000000000000000000000..83612ead536d5b9a7a1adf4140497006180494cd --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_parse.py @@ -0,0 +1,425 @@ +import os +import json +from math import pi + +import tqdm +import argparse +import h5py +import numpy as np +from pymatgen.core.structure import Structure + +from .abacus_get_data import periodic_table + +Hartree2Ev = 27.2113845 +Ev2Kcalmol = 23.061 +Bohr2R = 0.529177249 + + +def openmx_force_intferface(out_file_dir, save_dir=None, return_Etot=False, return_force=False): + with open(out_file_dir, 'r') as out_file: + lines = out_file.readlines() + for index_line, line in enumerate(lines): + if line.find('Total energy (Hartree) at MD = 1') != -1: + assert lines[index_line + 3].find("Uele.") != -1 + assert lines[index_line + 5].find("Ukin.") != -1 + assert lines[index_line + 7].find("UH1.") != -1 + assert lines[index_line + 8].find("Una.") != -1 + assert lines[index_line + 9].find("Unl.") != -1 + assert lines[index_line + 10].find("Uxc0.") != -1 + assert lines[index_line + 20].find("Utot.") != -1 + parse_E = lambda x: float(x.split()[-1]) + E_tot = parse_E(lines[index_line + 20]) * Hartree2Ev + E_kin = parse_E(lines[index_line + 5]) * Hartree2Ev + E_delta_ee = parse_E(lines[index_line + 7]) * Hartree2Ev + E_NA = parse_E(lines[index_line + 8]) * Hartree2Ev + E_NL = parse_E(lines[index_line + 9]) * Hartree2Ev + E_xc = parse_E(lines[index_line + 10]) * 2 * Hartree2Ev + if save_dir is not None: + with open(os.path.join(save_dir, "openmx_E.json"), 'w') as E_file: + json.dump({ + "Total energy": E_tot, + "E_kin": E_kin, + "E_delta_ee": E_delta_ee, + "E_NA": E_NA, + "E_NL": E_NL, + "E_xc": E_xc + }, E_file) + if line.find('xyz-coordinates (Ang) and forces (Hartree/Bohr)') != -1: + assert lines[index_line + 4].find("') != -1: + flag_read_orbital = False + if flag_read_orbital: + element = line.split()[0] + orbital_str = (line.split()[1]).split('-')[-1] + l_list = [] + assert len(orbital_str) % 2 == 0 + for index_str in range(len(orbital_str) // 2): + l_list.extend([orbital2l[orbital_str[index_str * 2]]] * int(orbital_str[index_str * 2 + 1])) + orbital_dict[element] = l_list + if line.find('-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "10070 kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].6d1.7s2", "Ionic radii": {"3": 1.26}, "Liquid range": "2250 K", "Melting point": "1323 K", "Mendeleev no": 48, "Mineral hardness": "no data", "Molar volume": "22.55 cm3", "Name": "Actinium", "Oxidation states": [3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "12 W m-1 K-1", "Van der waals radius": 2.47, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.1, "Youngs modulus": "no data GPa", "Metallic radius": 1.878, "iupac_ordering": 32, "IUPAC ordering": 32, "Ground level": "2D3/2", "Ionization energies": [5.380226, 11.75, 17.431, 44.8, 55.0, 67.0, 79.0, 98.9, 113.9, 143.9, 161.1, 233.0, 255.0, 279.0, 305.0, 330.0, 355.0, 390.0, 416.0, 444.0, 470.0, 610.0, 640.0, 670.0, 710.0, 780.0, 820.0, 920.0, 950.0, 1030.0, 1100.0, 1170.0, 1240.0, 1310.0, 1380.0, 1460.0, 1530.0, 1610.0, 1680.0, 1750.0, 1820.0, 1900.0, 1970.0, 2298.0, 2362.0, 2430.0, 2503.0, 2572.0, 2639.0, 2762.0, 2833.0, 2908.0, 2980.0, 3264.0, 3334.0, 3409.0, 3479.0, 3811.0, 3893.0, 4093.0, 4175.0, 6767.0, 6923.0, 7088.0, 7265.0, 7430.0, 7600.0, 7950.0, 8120.0, 8310.0, 8480.0, 8970.0, 9120.0, 9290.0, 9440.0, 10480.0, 10660.0, 11030.0, 11200.0, 23480.0, 23890.0, 24340.0, 24760.0, 28610.0, 29160.0, 29850.0, 30293.1, 119938.6, 122062.9], "Electron affinity": 0.35}, "Ag": {"Atomic mass": 107.8682, "Atomic no": 47, "Atomic orbitals": {"1s": -900.324578, "2p": -120.913351, "2s": -129.859807, "3d": -13.367803, "3p": -20.06763, "3s": -23.678437, "4d": -0.298706, "4p": -2.086602, "4s": -3.22309, "5s": -0.157407}, "Atomic radius": 1.6, "Atomic radius calculated": 1.65, "Boiling point": "2435 K", "Brinell hardness": "24.5 MN m-2", "Bulk modulus": "100 GPa", "Coefficient of linear thermal expansion": "18.9 x10-6K-1", "Common oxidation states": [1], "Critical temperature": "no data K", "Density of solid": "10490 kg m-3", "Electrical resistivity": "1.63 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s1", "ICSD oxidation states": [1, 2, 3], "Ionic radii": {"1": 1.29, "2": 1.08, "3": 0.89}, "Liquid range": "1200.07 K", "Melting point": "1234.93 K", "Mendeleev no": 71, "Mineral hardness": "2.5", "Molar volume": "10.27 cm3", "Name": "Silver", "Oxidation states": [1, 2, 3], "Poissons ratio": "0.37", "Reflectivity": "97 %", "Refractive index": "no data", "Rigidity modulus": "30 GPa", "Shannon radii": {"1": {"II": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}, "IV": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "IVSQ": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "V": {"": {"crystal_radius": 1.23, "ionic_radius": 1.09}}, "VI": {"": {"crystal_radius": 1.29, "ionic_radius": 1.15}}, "VII": {"": {"crystal_radius": 1.36, "ionic_radius": 1.22}}, "VIII": {"": {"crystal_radius": 1.42, "ionic_radius": 1.28}}}, "2": {"IVSQ": {"": {"crystal_radius": 0.93, "ionic_radius": 0.79}}, "VI": {"": {"crystal_radius": 1.08, "ionic_radius": 0.94}}}, "3": {"IVSQ": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}, "VI": {"": {"crystal_radius": 0.89, "ionic_radius": 0.75}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "430 W m-1 K-1", "Van der waals radius": 2.11, "Velocity of sound": "2600 m s-1", "Vickers hardness": "251 MN m-2", "X": 1.93, "Youngs modulus": "83 GPa", "Metallic radius": 1.445, "iupac_ordering": 72, "IUPAC ordering": 72, "Ground level": "2S1/2", "Ionization energies": [7.576234, 21.4844, 34.8, 49.0, 65.0, 82.0, 106.0, 125.0, 145.1, 167.0, 188.0, 271.46, 294.0, 321.0, 347.0, 381.0, 408.43, 469.0, 500.87, 885.0, 946.0, 1013.0, 1082.0, 1149.0, 1231.0, 1308.0, 1382.0, 1460.0, 1535.0, 1747.0, 1810.5, 1888.0, 1979.0, 2077.0, 2131.0, 2302.0, 2371.99, 5558.0, 5753.0, 5966.0, 6170.0, 6551.0, 6785.0, 7082.0, 7271.298, 30097.318, 30965.698], "Electron affinity": 1.304473}, "Al": {"Atomic mass": 26.9815386, "Atomic no": 13, "Atomic orbitals": {"1s": -55.156044, "2p": -2.564018, "2s": -3.934827, "3p": -0.102545, "3s": -0.286883}, "Atomic radius": 1.25, "Atomic radius calculated": 1.18, "Boiling point": "2792 K", "Brinell hardness": "245 MN m-2", "Bulk modulus": "76 GPa", "Coefficient of linear thermal expansion": "23.1 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "2700 kg m-3", "Electrical resistivity": "2.7 10-8 Ω m", "Electronic structure": "[Ne].3s2.3p1", "ICSD oxidation states": [3], "Ionic radii": {"3": 0.675}, "Liquid range": "1858.53 K", "Melting point": "933.47 K", "Mendeleev no": 80, "Mineral hardness": "2.75", "Molar volume": "10.00 cm3", "Name": "Aluminum", "Oxidation states": [1, 3], "Poissons ratio": "0.35", "Reflectivity": "71 %", "Refractive index": "no data", "Rigidity modulus": "26 GPa", "Shannon radii": {"3": {"IV": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}, "V": {"": {"crystal_radius": 0.62, "ionic_radius": 0.48}}, "VI": {"": {"crystal_radius": 0.675, "ionic_radius": 0.535}}}}, "Superconduction temperature": "1.175 K", "Thermal conductivity": "235 W m-1 K-1", "Van der waals radius": 1.84, "Velocity of sound": "5100 m s-1", "Vickers hardness": "167 MN m-2", "X": 1.61, "Youngs modulus": "70 GPa", "NMR Quadrupole Moment": {"Al-27": 146.6}, "Metallic radius": 1.43, "iupac_ordering": 80, "IUPAC ordering": 80, "Ground level": "2P\u00b01/2", "Ionization energies": [5.985769, 18.82855, 28.447642, 119.9924, 153.8252, 190.49, 241.76, 284.64, 330.21, 398.65, 442.005, 2085.97702, 2304.14007], "Electron affinity": 0.432835}, "Am": {"Atomic mass": 243.0, "Atomic no": 95, "Atomic orbitals": "no data", "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "2880 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f7.7s2", "Ionic radii": {"2": 1.4, "3": 1.115, "4": 0.99}, "Liquid range": "1431 K", "Melting point": "1449 K", "Mendeleev no": 42, "Mineral hardness": "no data", "Molar volume": "17.63 cm3", "Name": "Americium", "Oxidation states": [2, 3, 4, 5, 6], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VII": {"": {"crystal_radius": 1.35, "ionic_radius": 1.21}}, "VIII": {"": {"crystal_radius": 1.4, "ionic_radius": 1.26}}, "IX": {"": {"crystal_radius": 1.45, "ionic_radius": 1.31}}}, "3": {"VI": {"": {"crystal_radius": 1.115, "ionic_radius": 0.975}}, "VIII": {"": {"crystal_radius": 1.23, "ionic_radius": 1.09}}}, "4": {"VI": {"": {"crystal_radius": 0.99, "ionic_radius": 0.85}}, "VIII": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}}, "Superconduction temperature": "0.6 K", "Thermal conductivity": "10 W m-1 K-1", "Van der waals radius": 2.44, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.73, "iupac_ordering": 26, "IUPAC ordering": 26, "Ground level": "8S\u00b07/2", "Ionization energies": [5.97381, 11.7, 21.7, 36.8, 50.0, 67.9, 95.0, 110.0, 125.0, 141.0, 163.0, 184.0, 206.0, 225.0, 242.0, 284.0, 305.0, 424.0, 451.0, 481.0, 511.0, 541.0, 571.0, 616.0, 646.0, 680.0, 711.0, 870.0, 900.0, 940.0, 980.0, 1090.0, 1130.0, 1240.0, 1280.0, 1410.0, 1490.0, 1570.0, 1650.0, 1730.0, 1820.0, 1900.0, 1980.0, 2070.0, 2160.0, 2240.0, 2320.0, 2410.0, 2480.0, 2874.0, 2946.0, 3021.0, 3101.0, 3178.0, 3251.0, 3402.0, 3479.0, 3563.0, 3641.0, 3956.0, 4033.0, 4115.0, 4191.0, 4642.0, 4733.0, 4960.0, 5050.0, 8040.0, 8210.0, 8390.0, 8590.0, 8770.0, 8950.0, 9380.0, 9560.0, 9770.0, 9960.0, 10490.0, 10650.0, 10830.0, 11000.0, 12400.0, 12600.0, 13000.0, 13190.0, 27110.0, 27550.0, 28040.0, 28500.0, 33700.0, 34300.0, 35100.0, 35549.4, 139769.5, 142161.0], "Electron affinity": 0.1}, "Ar": {"Atomic mass": 39.948, "Atomic no": 18, "Atomic orbitals": {"1s": -113.800134, "2p": -8.443439, "2s": -10.794172, "3p": -0.38233, "3s": -0.883384}, "Atomic radius": 0.71, "Atomic radius calculated": 0.71, "Boiling point": "87.3 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Critical temperature": "150.8 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Ne].3s2.3p6", "Liquid range": "3.5 K", "Max oxidation state": 0.0, "Melting point": "83.8 K", "Mendeleev no": 3, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "22.56 cm3", "Name": "Argon", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000281", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.01772 W m-1 K-1", "Van der waals radius": 1.88, "Velocity of sound": "319 m s-1", "Vickers hardness": "no data MN m-2", "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 3, "IUPAC ordering": 3, "Ground level": "1S0", "Ionization energies": [15.7596119, 27.62967, 40.735, 59.58, 74.84, 91.29, 124.41, 143.4567, 422.6, 479.76, 540.4, 619.0, 685.5, 755.13, 855.5, 918.375, 4120.6657, 4426.2229], "Electron affinity": -1.02}, "As": {"Atomic mass": 74.9216, "Atomic no": 33, "Atomic orbitals": {"1s": -423.336658, "2p": -47.527869, "2s": -53.093086, "3d": -1.542767, "3p": -4.851725, "3s": -6.730755, "4p": -0.197497, "4s": -0.52367}, "Atomic radius": 1.15, "Atomic radius calculated": 1.14, "Boiling point": "887 K", "Brinell hardness": "1440 MN m-2", "Bulk modulus": "22 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-3, 3, 5], "Critical temperature": "1700 K", "Density of solid": "5727 kg m-3", "Electrical resistivity": "33 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s2.4p3", "ICSD oxidation states": [2, 3, 5, -2, -3, -1], "Ionic radii": {"3": 0.72, "5": 0.6}, "Liquid range": "203 K", "Melting point": "1090 K", "Mendeleev no": 89, "Mineral hardness": "3.5", "Molar volume": "12.95 cm3", "Name": "Arsenic", "Oxidation states": [-3, 2, 3, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.001552", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}}, "5": {"IV": {"": {"crystal_radius": 0.475, "ionic_radius": 0.335}}, "VI": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "50 W m-1 K-1", "Van der waals radius": 1.85, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.18, "Youngs modulus": "8 GPa", "Metallic radius": "no data", "iupac_ordering": 89, "IUPAC ordering": 89, "Ground level": "4S\u00b03/2", "Ionization energies": [9.78855, 18.5892, 28.349, 50.15, 62.77, 121.19, 147.0, 180.0, 213.0, 247.0, 296.0, 333.0, 375.0, 418.0, 460.0, 587.6, 628.8, 672.9, 728.9, 774.0, 814.0, 911.7, 956.79, 2356.9, 2486.0, 2626.0, 2766.0, 2938.0, 3088.1, 3287.0, 3411.643, 14447.678, 15028.907], "Electron affinity": 0.80482}, "At": {"Atomic mass": 210.0, "Atomic no": 85, "Atomic orbitals": {"1s": -3127.390276, "2p": -513.044243, "2s": -531.81835, "3d": -103.060375, "3p": -119.995013, "3s": -129.035542, "4d": -18.295162, "4f": -8.063483, "4p": -25.778264, "4s": -29.809515, "5d": -1.643758, "5p": -4.027061, "5s": -5.453383, "6p": -0.255453, "6s": -0.560189}, "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-1, 1], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2.6p5", "Ionic radii": {"7": 0.76}, "Liquid range": "no data K", "Melting point": "575 K", "Mendeleev no": 96, "Mineral hardness": "no data", "Molar volume": "no data cm3", "Name": "Astatine", "Oxidation states": [-1, 1, 3, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"7": {"VI": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "2 (estimate)W m-1 K-1", "Van der waals radius": 2.02, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.2, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 98, "IUPAC ordering": 98, "Ground level": "2P\u00b03/2", "Ionization energies": [9.31751, 17.88, 26.58, 39.65, 50.39, 72.0, 85.1, 130.1, 149.0, 169.0, 192.1, 212.0, 236.0, 263.0, 287.0, 311.0, 335.0, 452.0, 481.0, 510.0, 540.0, 600.0, 630.0, 720.0, 750.0, 790.0, 860.0, 920.0, 990.0, 1050.0, 1120.0, 1180.0, 1250.0, 1320.0, 1380.0, 1450.0, 1510.0, 1590.0, 1650.0, 1948.0, 2007.0, 2071.0, 2139.0, 2203.0, 2266.0, 2373.0, 2439.0, 2510.0, 2576.0, 2841.0, 2905.0, 2977.0, 3042.0, 3312.0, 3388.0, 3573.0, 3649.0, 5976.0, 6122.0, 6279.0, 6445.0, 6604.0, 6759.0, 7068.0, 7230.0, 7410.0, 7570.0, 8030.0, 8180.0, 8330.0, 8480.0, 9330.0, 9500.0, 9830.0, 9990.0, 21210.0, 21600.0, 22030.0, 22420.0, 25580.0, 26090.0, 26730.0, 27139.0, 107923.4, 109886.0], "Electron affinity": 2.415787}, "Au": {"Atomic mass": 196.966569, "Atomic no": 79, "Atomic orbitals": {"1s": -2683.508245, "2p": -430.725701, "2s": -447.888973, "3d": -81.511751, "3p": -96.707, "3s": -104.824516, "4d": -12.131815, "4f": -3.486824, "4p": -18.578652, "4s": -22.078357, "5d": -0.304738, "5p": -2.002495, "5s": -3.113936, "6s": -0.162334}, "Atomic radius": 1.35, "Atomic radius calculated": 1.74, "Boiling point": "3129 K", "Brinell hardness": "2450 MN m-2", "Bulk modulus": "220 GPa", "Coefficient of linear thermal expansion": "14.2 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "19300 kg m-3", "Electrical resistivity": "2.2 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s1", "Ionic radii": {"1": 1.51, "3": 0.99, "5": 0.71}, "Liquid range": "1791.67 K", "Melting point": "1337.33 K", "Mendeleev no": 70, "Mineral hardness": "2.5", "Molar volume": "10.21 cm3", "Name": "Gold", "Oxidation states": [-1, 1, 2, 3, 5], "Poissons ratio": "0.44", "Reflectivity": "95 %", "Refractive index": "no data", "Rigidity modulus": "27 GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.51, "ionic_radius": 1.37}}}, "3": {"IVSQ": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}, "VI": {"": {"crystal_radius": 0.99, "ionic_radius": 0.85}}}, "5": {"VI": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "320 W m-1 K-1", "Van der waals radius": 2.14, "Velocity of sound": "1740 m s-1", "Vickers hardness": "216 MN m-2", "X": 2.54, "Youngs modulus": "78 GPa", "Metallic radius": 1.442, "iupac_ordering": 71, "IUPAC ordering": 71, "Ground level": "2S1/2", "Ionization energies": [9.225554, 20.203, 30.0, 45.0, 60.0, 74.0, 94.0, 112.0, 130.1, 149.0, 168.2, 248.0, 275.0, 299.0, 324.0, 365.0, 392.0, 433.0, 487.0, 520.0, 550.0, 600.0, 650.0, 710.0, 760.0, 820.0, 870.0, 930.0, 990.0, 1040.0, 1100.0, 1150.0, 1210.0, 1475.0, 1527.0, 1584.0, 1644.0, 1702.0, 1758.0, 1845.0, 1904.0, 1967.0, 2026.0, 2261.0, 2320.0, 2383.0, 2443.0, 2640.0, 2708.0, 2870.0, 2941.0, 4888.0, 5013.0, 5156.0, 5307.0, 5452.0, 5594.0, 5846.0, 5994.0, 6156.0, 6305.0, 6724.0, 6854.0, 6997.0, 7130.0, 7760.0, 7910.0, 8210.0, 8360.0, 18040.0, 18400.0, 18790.0, 19150.0, 21470.0, 21920.0, 22500.0, 22868.1, 91515.82, 93254.3], "Electron affinity": 2.30861025}, "B": {"Atomic mass": 10.811, "Atomic no": 5, "Atomic orbitals": {"1s": -6.564347, "2p": -0.136603, "2s": -0.344701}, "Atomic radius": 0.85, "Atomic radius calculated": 0.87, "Boiling point": "4200 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "320 GPa", "Coefficient of linear thermal expansion": "6 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "2460 kg m-3", "Electrical resistivity": "> 101210-8 Ω m", "Electronic structure": "[He].2s2.2p1", "ICSD oxidation states": [3, -3], "Ionic radii": {"3": 0.41}, "Liquid range": "1851 K", "Melting point": "2349 K", "Mendeleev no": 86, "Mineral hardness": "9.3", "Molar volume": "4.39 cm3", "Name": "Boron", "Oxidation states": [1, 2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"III": {"": {"crystal_radius": 0.15, "ionic_radius": 0.01}}, "IV": {"": {"crystal_radius": 0.25, "ionic_radius": 0.11}}, "VI": {"": {"crystal_radius": 0.41, "ionic_radius": 0.27}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "27 W m-1 K-1", "Van der waals radius": 1.92, "Velocity of sound": "16200 m s-1", "Vickers hardness": "49000 MN m-2", "X": 2.04, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"B-10": 84.59, "B-11": 40.59}, "Metallic radius": "no data", "iupac_ordering": 81, "IUPAC ordering": 81, "Ground level": "2P\u00b01/2", "Ionization energies": [8.298019, 25.15483, 37.93059, 259.3715, 340.2260229], "Electron affinity": 0.27972325}, "Ba": {"Atomic mass": 137.327, "Atomic no": 56, "Atomic orbitals": {"1s": -1305.743258, "2p": -189.598483, "2s": -200.844444, "3d": -28.528933, "3p": -37.536931, "3s": -42.359434, "4d": -3.432441, "4p": -6.497622, "4s": -8.257061, "5p": -0.698605, "5s": -1.157159, "6s": -0.118967}, "Atomic radius": 2.15, "Atomic radius calculated": 2.53, "Boiling point": "2143 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "9.6 GPa", "Coefficient of linear thermal expansion": "20.6 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "3510 kg m-3", "Electrical resistivity": "34 10-8 Ω m", "Electronic structure": "[Xe].6s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 1.49}, "Liquid range": "1143 K", "Melting point": "1000 K", "Mendeleev no": 14, "Mineral hardness": "1.25", "Molar volume": "38.16 cm3", "Name": "Barium", "Oxidation states": [2], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "4.9 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.49, "ionic_radius": 1.35}}, "VII": {"": {"crystal_radius": 1.52, "ionic_radius": 1.38}}, "VIII": {"": {"crystal_radius": 1.56, "ionic_radius": 1.42}}, "IX": {"": {"crystal_radius": 1.61, "ionic_radius": 1.47}}, "X": {"": {"crystal_radius": 1.66, "ionic_radius": 1.52}}, "XI": {"": {"crystal_radius": 1.71, "ionic_radius": 1.57}}, "XII": {"": {"crystal_radius": 1.75, "ionic_radius": 1.61}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "18 W m-1 K-1", "Van der waals radius": 2.68, "Velocity of sound": "1620 m s-1", "Vickers hardness": "no data MN m-2", "X": 0.89, "Youngs modulus": "13 GPa", "Metallic radius": 2.236, "iupac_ordering": 13, "IUPAC ordering": 13, "Ground level": "1S0", "Ionization energies": [5.2116646, 10.003826, 35.8438, 47.0, 58.0, 71.0, 86.0, 101.0, 130.5, 146.52, 241.0, 267.1, 296.0, 325.0, 354.0, 390.0, 422.0, 455.0, 488.0, 520.0, 646.0, 679.0, 717.0, 752.0, 809.0, 846.0, 935.0, 976.62, 1695.0, 1776.0, 1864.0, 1958.0, 2047.0, 2142.0, 2256.0, 2349.0, 2452.0, 2547.0, 2814.0, 2901.0, 2994.0, 3081.0, 3266.0, 3363.0, 3546.0, 3640.0, 8326.0, 8565.0, 8831.0, 9077.0, 9739.0, 10023.0, 10376.0, 10616.42, 43485.366, 44561.47], "Electron affinity": 0.144626}, "Be": {"Atomic mass": 9.012182, "Atomic no": 4, "Atomic orbitals": {"1s": -3.856411, "2s": -0.205744}, "Atomic radius": 1.05, "Atomic radius calculated": 1.12, "Boiling point": "2742 K", "Brinell hardness": "600 MN m-2", "Bulk modulus": "130 GPa", "Coefficient of linear thermal expansion": "11.3 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "1848 kg m-3", "Electrical resistivity": "3.8 10-8 Ω m", "Electronic structure": "[He].2s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 0.59}, "Liquid range": "1182 K", "Melting point": "1560 K", "Mendeleev no": 77, "Mineral hardness": "5.5", "Molar volume": "4.85 cm3", "Name": "Beryllium", "Oxidation states": [2], "Poissons ratio": "0.032", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "132 GPa", "Shannon radii": {"2": {"III": {"": {"crystal_radius": 0.3, "ionic_radius": 0.16}}, "IV": {"": {"crystal_radius": 0.41, "ionic_radius": 0.27}}, "VI": {"": {"crystal_radius": 0.59, "ionic_radius": 0.45}}}}, "Superconduction temperature": "0.026 K", "Thermal conductivity": "190 W m-1 K-1", "Van der waals radius": 1.53, "Velocity of sound": "13000 m s-1", "Vickers hardness": "1670 MN m-2", "X": 1.57, "Youngs modulus": "287 GPa", "NMR Quadrupole Moment": {"Be-9": 52.88}, "Metallic radius": 1.12, "iupac_ordering": 17, "IUPAC ordering": 17, "Ground level": "1S0", "Ionization energies": [9.322699, 18.21115, 153.896205, 217.7185861], "Electron affinity": -0.52}, "Bi": {"Atomic mass": 208.9804, "Atomic no": 83, "Atomic orbitals": {"1s": -2975.550959, "2p": -484.716359, "2s": -502.950758, "3d": -95.532476, "3p": -111.883393, "3s": -120.613998, "4d": -16.084817, "4f": -6.382744, "4p": -23.218641, "4s": -27.07034, "5d": -1.139408, "5p": -3.293637, "5s": -4.611934, "6p": -0.180198, "6s": -0.426129}, "Atomic radius": 1.6, "Atomic radius calculated": 1.43, "Boiling point": "1837 K", "Brinell hardness": "94.2 MN m-2", "Bulk modulus": "31 GPa", "Coefficient of linear thermal expansion": "13.4 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "9780 kg m-3", "Electrical resistivity": "130 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2.6p3", "ICSD oxidation states": [1, 2, 3, 5], "Ionic radii": {"3": 1.17, "5": 0.9}, "Liquid range": "1292.6 K", "Melting point": "544.4 K", "Mendeleev no": 87, "Mineral hardness": "2.25", "Molar volume": "21.31 cm3", "Name": "Bismuth", "Oxidation states": [-3, 3, 5], "Poissons ratio": "0.33", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "12 GPa", "Shannon radii": {"3": {"V": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}, "VI": {"": {"crystal_radius": 1.17, "ionic_radius": 1.03}}, "VIII": {"": {"crystal_radius": 1.31, "ionic_radius": 1.17}}}, "5": {"VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "8 W m-1 K-1", "Van der waals radius": 2.07, "Velocity of sound": "1790 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.02, "Youngs modulus": "32 GPa", "Metallic radius": 1.82, "iupac_ordering": 87, "IUPAC ordering": 87, "Ground level": "4S\u00b03/2", "Ionization energies": [7.285516, 16.703, 25.57075, 45.37, 54.856, 88.4, 103.0, 122.0, 143.0, 161.1, 183.0, 208.0, 229.0, 252.0, 272.6, 370.2, 409.0, 436.0, 464.0, 520.0, 550.0, 620.0, 660.0, 690.0, 750.0, 810.0, 870.0, 930.0, 990.0, 1060.0, 1120.0, 1180.0, 1250.0, 1310.0, 1380.0, 1440.0, 1500.0, 1784.0, 1840.0, 1902.0, 1967.0, 2029.0, 2090.0, 2190.0, 2253.0, 2321.0, 2385.0, 2641.0, 2703.0, 2771.0, 2835.0, 3078.0, 3151.0, 3329.0, 3401.8, 5599.0, 5740.0, 5892.0, 6054.0, 6208.0, 6358.0, 6648.0, 6804.0, 6977.0, 7137.0, 7580.0, 7720.0, 7870.0, 8010.0, 8780.0, 8950.0, 9270.0, 9430.0, 20130.0, 20500.0, 20920.0, 21300.0, 24150.0, 24640.0, 25260.0, 25656.9, 102251.76, 104132.8], "Electron affinity": 0.94236213}, "Bk": {"Atomic mass": 247.0, "Atomic no": 97, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "14780 kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f9.7s2", "Ionic radii": {"3": 1.1, "4": 0.97}, "Liquid range": "no data K", "Melting point": "1259 K", "Mendeleev no": 40, "Mineral hardness": "no data", "Molar volume": "16.84 cm3", "Name": "Berkelium", "Oxidation states": [3, 4], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}}, "4": {"VI": {"": {"crystal_radius": 0.97, "ionic_radius": 0.83}}, "VIII": {"": {"crystal_radius": 1.07, "ionic_radius": 0.93}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "10 W m-1 K-1", "Van der waals radius": 2.44, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.703, "iupac_ordering": 24, "IUPAC ordering": 24, "Ground level": "6H\u00b015/2", "Ionization energies": [6.19785, 11.9, 21.6, 36.0, 56.0, 70.1, 90.0, 114.0, 130.0, 147.0, 171.0, 195.0, 218.0, 240.0, 259.0, 279.0, 303.0, 339.0, 361.0, 497.0, 526.0, 557.0, 590.0, 621.0, 652.0, 700.0, 733.0, 768.0, 800.0, 960.0, 1000.0, 1040.0, 1080.0, 1200.0, 1240.0, 1360.0, 1410.0, 1550.0, 1630.0, 1720.0, 1800.0, 1890.0, 1970.0, 2050.0, 2140.0, 2240.0, 2320.0, 2410.0, 2490.0, 2580.0, 2670.0, 3080.0, 3154.0, 3232.0, 3315.0, 3393.0, 3469.0, 3630.0, 3709.0, 3797.0, 3877.0, 4202.0, 4281.0, 4365.0, 4445.0, 4940.0, 5040.0, 5270.0, 5360.0, 8500.0, 8670.0, 8850.0, 9050.0, 9240.0, 9420.0, 9880.0, 10070.0, 10280.0, 10480.0, 11020.0, 11190.0, 11380.0, 11550.0, 13090.0, 13300.0, 13720.0, 13910.0, 28380.0, 28800.0, 29300.0, 29800.0, 35500.0, 36200.0, 37000.0, 37457.6, 146904.7, 149398.0], "Electron affinity": -1.72}, "Br": {"Atomic mass": 79.904, "Atomic no": 35, "Atomic orbitals": {"1s": -480.182643, "2p": -55.67796, "2s": -61.710022, "3d": -2.52211, "3p": -6.298805, "3s": -8.409057, "4p": -0.295334, "4s": -0.720066}, "Atomic radius": 1.15, "Atomic radius calculated": 0.94, "Boiling point": "332 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "1.9 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-1, 1, 3, 5, 7], "Critical temperature": "586 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "> 101810-8 Ω m", "Electronic structure": "[Ar].3d10.4s2.4p5", "ICSD oxidation states": [5, -1], "Ionic radii": {"-1": 1.82, "3": 0.73, "5": 0.45, "7": 0.53}, "Liquid range": "66.2 K", "Melting point": "265.8 K", "Mendeleev no": 98, "Mineral hardness": "no data", "Molar volume": "19.78 cm3", "Name": "Bromine", "Oxidation states": [-1, 1, 3, 4, 5, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.001132", "Rigidity modulus": "no data GPa", "Shannon radii": {"-1": {"VI": {"": {"crystal_radius": 1.82, "ionic_radius": 1.96}}}, "3": {"IVSQ": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}}, "5": {"IIIPY": {"": {"crystal_radius": 0.45, "ionic_radius": 0.31}}}, "7": {"IV": {"": {"crystal_radius": 0.39, "ionic_radius": 0.25}}, "VI": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.12 W m-1 K-1", "Van der waals radius": 1.85, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.96, "Youngs modulus": "no data GPa", "Metallic radius": 1.14, "iupac_ordering": 100, "IUPAC ordering": 100, "Ground level": "2P\u00b03/2", "Ionization energies": [11.81381, 21.591, 34.871, 47.782, 59.595, 87.39, 103.03, 192.61, 224.0, 261.0, 301.0, 338.0, 393.0, 436.0, 481.0, 530.0, 577.0, 716.3, 761.0, 809.8, 870.0, 920.8, 963.0, 1070.6, 1119.17, 2731.4, 2869.0, 3021.0, 3169.0, 3361.0, 3523.1, 3735.0, 3868.986, 16317.011, 16937.127], "Electron affinity": 3.3635883}, "C": {"Atomic mass": 12.0107, "Atomic no": 6, "Atomic orbitals": {"1s": -9.947718, "2p": -0.199186, "2s": -0.500866}, "Atomic radius": 0.7, "Atomic radius calculated": 0.67, "Boiling point": "4300 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "33 GPa", "Coefficient of linear thermal expansion": "7.1 x10-6K-1", "Common oxidation states": [-4, 4], "Critical temperature": "no data K", "Density of solid": "2267 kg m-3", "Electrical resistivity": "about 1000 - direction dependent10-8 Ω m", "Electronic structure": "[He].2s2.2p2", "ICSD oxidation states": [2, 3, 4, -4, -3, -2], "Ionic radii": {"4": 0.3}, "Liquid range": "500 K", "Melting point": "3800 K", "Mendeleev no": 95, "Mineral hardness": "0.5 (graphite; diamond is 10.0)(no units)", "Molar volume": "5.29 cm3", "Name": "Carbon", "Oxidation states": [-4, -3, -2, -1, 1, 2, 3, 4], "Poissons ratio": "no data", "Reflectivity": "27 %", "Refractive index": "2.417 (diamond)(no units)", "Rigidity modulus": "no data GPa", "Shannon radii": {"4": {"III": {"": {"crystal_radius": 0.06, "ionic_radius": -0.08}}, "IV": {"": {"crystal_radius": 0.29, "ionic_radius": 0.15}}, "VI": {"": {"crystal_radius": 0.3, "ionic_radius": 0.16}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "140 W m-1 K-1", "Van der waals radius": 1.7, "Velocity of sound": "18350 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.55, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"C-11": 33.27}, "Metallic radius": "no data", "iupac_ordering": 86, "IUPAC ordering": 86, "Ground level": "3P0", "Ionization energies": [11.260288, 24.383154, 47.88778, 64.49352, 392.090518, 489.993198], "Electron affinity": 1.262113612}, "Ca": {"Atomic mass": 40.078, "Atomic no": 20, "Atomic orbitals": {"1s": -143.935181, "2p": -12.285376, "2s": -15.046905, "3p": -1.030572, "3s": -1.706331, "4s": -0.141411}, "Atomic radius": 1.8, "Atomic radius calculated": 1.94, "Boiling point": "1757 K", "Brinell hardness": "167 MN m-2", "Bulk modulus": "17 GPa", "Coefficient of linear thermal expansion": "22.3 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "1550 kg m-3", "Electrical resistivity": "3.4 10-8 Ω m", "Electronic structure": "[Ar].4s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 1.14}, "Liquid range": "642 K", "Melting point": "1115 K", "Mendeleev no": 16, "Mineral hardness": "1.75", "Molar volume": "26.20 cm3", "Name": "Calcium", "Oxidation states": [2], "Poissons ratio": "0.31", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "7.4 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "VII": {"": {"crystal_radius": 1.2, "ionic_radius": 1.06}}, "VIII": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}, "IX": {"": {"crystal_radius": 1.32, "ionic_radius": 1.18}}, "X": {"": {"crystal_radius": 1.37, "ionic_radius": 1.23}}, "XII": {"": {"crystal_radius": 1.48, "ionic_radius": 1.34}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "200 W m-1 K-1", "Van der waals radius": 2.31, "Velocity of sound": "3810 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.0, "Youngs modulus": "20 GPa", "NMR Quadrupole Moment": {"Ca-41": -66.5, "Ca-43": -40.8}, "Metallic radius": 1.976, "iupac_ordering": 15, "IUPAC ordering": 15, "Ground level": "1S0", "Ionization energies": [6.11315547, 11.871719, 50.91316, 67.2732, 84.34, 108.78, 127.21, 147.24, 188.54, 211.275, 591.6, 658.2, 728.6, 817.2, 894.0, 973.7, 1086.8, 1157.726, 5128.8578, 5469.8616], "Electron affinity": 0.024551}, "Cd": {"Atomic mass": 112.411, "Atomic no": 48, "Atomic orbitals": {"1s": -941.476646, "2p": -127.63512, "2s": -136.83249, "3d": -14.685252, "3p": -21.637522, "3s": -25.379908, "4d": -0.47053, "4p": -2.39526, "4s": -3.596069, "5s": -0.204228}, "Atomic radius": 1.55, "Atomic radius calculated": 1.61, "Boiling point": "1040 K", "Brinell hardness": "203 MN m-2", "Bulk modulus": "42 GPa", "Coefficient of linear thermal expansion": "30.8 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "8650 kg m-3", "Electrical resistivity": "7 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 1.09}, "Liquid range": "445.78 K", "Melting point": "594.22 K", "Mendeleev no": 75, "Mineral hardness": "2.0", "Molar volume": "13.00 cm3", "Name": "Cadmium", "Oxidation states": [1, 2], "Poissons ratio": "0.30", "Reflectivity": "67 %", "Refractive index": "no data", "Rigidity modulus": "19 GPa", "Shannon radii": {"2": {"IV": {"": {"crystal_radius": 0.92, "ionic_radius": 0.78}}, "V": {"": {"crystal_radius": 1.01, "ionic_radius": 0.87}}, "VI": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}, "VII": {"": {"crystal_radius": 1.17, "ionic_radius": 1.03}}, "VIII": {"": {"crystal_radius": 1.24, "ionic_radius": 1.1}}, "XII": {"": {"crystal_radius": 1.45, "ionic_radius": 1.31}}}}, "Superconduction temperature": "0.517 K", "Thermal conductivity": "97 W m-1 K-1", "Van der waals radius": 2.18, "Velocity of sound": "2310 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.69, "Youngs modulus": "50 GPa", "Metallic radius": 1.51, "iupac_ordering": 75, "IUPAC ordering": 75, "Ground level": "1S0", "Ionization energies": [8.99382, 16.908313, 37.468, 51.0, 67.9, 87.0, 105.0, 130.1, 150.0, 173.0, 195.0, 218.0, 305.0, 329.0, 358.0, 385.0, 421.0, 452.6, 513.0, 546.19, 963.0, 1026.0, 1095.0, 1167.0, 1237.0, 1320.0, 1401.0, 1477.0, 1558.0, 1635.0, 1852.0, 1917.9, 1998.0, 2091.0, 2195.0, 2250.0, 2427.0, 2498.62, 5839.0, 6039.0, 6257.0, 6460.0, 6869.0, 7109.0, 7414.0, 7607.95, 31451.062, 32341.49], "Electron affinity": -0.72}, "Ce": {"Atomic mass": 140.116, "Atomic no": 58, "Atomic orbitals": {"1s": -1406.148284, "2p": -206.925148, "2s": -218.684842, "3d": -32.412569, "3p": -41.938282, "3s": -47.035283, "4d": -4.192548, "4f": -0.337442, "4p": -7.532106, "4s": -9.432744, "5d": -0.14055, "5p": -0.85011, "5s": -1.369728, "6s": -0.133974}, "Atomic radius": 1.85, "Atomic radius calculated": "no data", "Boiling point": "3633 K", "Brinell hardness": "412 MN m-2", "Bulk modulus": "22 GPa", "Coefficient of linear thermal expansion": "6.3 x10-6K-1", "Common oxidation states": [3, 4], "Critical temperature": "no data K", "Density of solid": "6689 kg m-3", "Electrical resistivity": "74 10-8 Ω m", "Electronic structure": "[Xe].4f1.5d1.6s2", "ICSD oxidation states": [3, 4], "Ionic radii": {"3": 1.15, "4": 1.01}, "Liquid range": "2565 K", "Melting point": "1068 K", "Mendeleev no": 32, "Mineral hardness": "2.5", "Molar volume": "20.69 cm3", "Name": "Cerium", "Oxidation states": [2, 3, 4], "Poissons ratio": "0.24", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "14 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.15, "ionic_radius": 1.01}}, "VII": {"": {"crystal_radius": 1.21, "ionic_radius": 1.07}}, "VIII": {"": {"crystal_radius": 1.283, "ionic_radius": 1.143}}, "IX": {"": {"crystal_radius": 1.336, "ionic_radius": 1.196}}, "X": {"": {"crystal_radius": 1.39, "ionic_radius": 1.25}}, "XII": {"": {"crystal_radius": 1.48, "ionic_radius": 1.34}}}, "4": {"VI": {"": {"crystal_radius": 1.01, "ionic_radius": 0.87}}, "VIII": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}, "X": {"": {"crystal_radius": 1.21, "ionic_radius": 1.07}}, "XII": {"": {"crystal_radius": 1.28, "ionic_radius": 1.14}}}}, "Superconduction temperature": "0.022 (under pressure)K", "Thermal conductivity": "11 W m-1 K-1", "Van der waals radius": 2.42, "Velocity of sound": "2100 m s-1", "Vickers hardness": "270 MN m-2", "X": 1.12, "Youngs modulus": "34 GPa", "Metallic radius": 1.707, "iupac_ordering": 46, "IUPAC ordering": 46, "Ground level": "1G\u00b04", "Ionization energies": [5.5386, 10.956, 20.1974, 36.906, 65.55, 77.6, 91.0, 106.0, 125.0, 140.0, 172.0, 192.24, 312.0, 340.0, 371.0, 403.0, 435.0, 472.0, 509.0, 543.0, 579.0, 613.0, 749.0, 785.0, 824.0, 862.0, 924.0, 965.0, 1060.0, 1103.5, 1908.0, 1994.0, 2087.0, 2185.0, 2280.0, 2378.0, 2500.0, 2600.0, 2706.0, 2806.0, 3087.0, 3176.0, 3274.0, 3366.0, 3570.0, 3672.0, 3865.0, 3963.0, 9020.0, 9269.0, 9545.0, 9803.0, 10542.0, 10840.0, 11210.0, 11459.85, 46840.306, 47965.72], "Electron affinity": 0.572}, "Cf": {"Atomic mass": 251.0, "Atomic no": 98, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "15100 kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f10.7s2", "Ionic radii": {"3": 1.09, "4": 0.961}, "Liquid range": "no data K", "Melting point": "1173 K", "Mendeleev no": 39, "Mineral hardness": "no data", "Molar volume": "16.50 cm3", "Name": "Californium", "Oxidation states": [2, 3, 4], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}, "4": {"VI": {"": {"crystal_radius": 0.961, "ionic_radius": 0.821}}, "VIII": {"": {"crystal_radius": 1.06, "ionic_radius": 0.92}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": 2.45, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.86, "iupac_ordering": 23, "IUPAC ordering": 23, "Ground level": "5I8", "Ionization energies": [6.28166, 12.0, 22.4, 37.7, 51.9, 75.0, 91.0, 112.9, 133.0, 152.0, 178.0, 201.0, 225.0, 247.0, 265.0, 286.0, 310.0, 334.0, 368.0, 390.0, 536.0, 566.0, 597.0, 630.0, 662.0, 695.0, 744.0, 778.0, 814.0, 847.0, 1010.0, 1050.0, 1090.0, 1120.0, 1250.0, 1300.0, 1420.0, 1470.0, 1620.0, 1700.0, 1790.0, 1880.0, 1960.0, 2050.0, 2130.0, 2220.0, 2320.0, 2410.0, 2490.0, 2580.0, 2670.0, 2750.0, 3186.0, 3261.0, 3340.0, 3424.0, 3503.0, 3581.0, 3747.0, 3828.0, 3915.0, 3998.0, 4329.0, 4407.0, 4494.0, 4570.0, 5100.0, 5190.0, 5430.0, 5520.0, 8730.0, 8900.0, 9090.0, 9290.0, 9480.0, 9660.0, 10140.0, 10330.0, 10550.0, 10740.0, 11300.0, 11470.0, 11650.0, 11820.0, 13450.0, 13660.0, 14080.0, 14280.0, 29000.0, 29500.0, 30000.0, 30500.0, 36500.0, 37100.0, 37900.0, 38443.5, 150579.3, 153124.0], "Electron affinity": -1.01}, "Cl": {"Atomic mass": 35.453, "Atomic no": 17, "Atomic orbitals": {"1s": -100.369229, "2p": -7.039982, "2s": -9.187993, "3p": -0.32038, "3s": -0.754458}, "Atomic radius": 1.0, "Atomic radius calculated": 0.79, "Boiling point": "239.11 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "1.1 (liquid)GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-1, 1, 3, 5, 7], "Critical temperature": "417 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "> 101010-8 Ω m", "Electronic structure": "[Ne].3s2.3p5", "ICSD oxidation states": [-1], "Ionic radii": {"-1": 1.67, "5": 0.26, "7": 0.41}, "Liquid range": "67.51 K", "Melting point": "171.6 K", "Mendeleev no": 99, "Mineral hardness": "no data", "Molar volume": "17.39 cm3", "Name": "Chlorine", "Oxidation states": [-1, 1, 2, 3, 4, 5, 6, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000773", "Rigidity modulus": "no data GPa", "Shannon radii": {"-1": {"VI": {"": {"crystal_radius": 1.67, "ionic_radius": 1.81}}}, "5": {"IIIPY": {"": {"crystal_radius": 0.26, "ionic_radius": 0.12}}}, "7": {"IV": {"": {"crystal_radius": 0.22, "ionic_radius": 0.08}}, "VI": {"": {"crystal_radius": 0.41, "ionic_radius": 0.27}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.0089 W m-1 K-1", "Van der waals radius": 1.75, "Velocity of sound": "206 m s-1", "Vickers hardness": "no data MN m-2", "X": 3.16, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Cl-35": -81.65, "Cl-37": -64.35}, "Metallic radius": "no data", "iupac_ordering": 101, "IUPAC ordering": 101, "Ground level": "2P\u00b03/2", "Ionization energies": [12.967633, 23.81364, 39.8, 53.24, 67.68, 96.94, 114.2013, 348.306, 400.851, 456.7, 530.0, 591.58, 656.3, 750.23, 809.198, 3658.3438, 3946.2909], "Electron affinity": 3.61272528}, "Cm": {"Atomic mass": 247.0, "Atomic no": 96, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "3383 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "13510 kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f7.6d1.7s2", "Ionic radii": {"3": 1.11, "4": 0.99}, "Liquid range": "1770 K", "Melting point": "1613 K", "Mendeleev no": 41, "Mineral hardness": "no data", "Molar volume": "18.05 cm3", "Name": "Curium", "Oxidation states": [3, 4], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}}, "4": {"VI": {"": {"crystal_radius": 0.99, "ionic_radius": 0.85}}, "VIII": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "8.8 W m-1 K-1", "Van der waals radius": 2.45, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.743, "iupac_ordering": 25, "IUPAC ordering": 25, "Ground level": "9D\u00b02", "Ionization energies": [5.99141, 12.4, 20.1, 37.7, 51.0, 69.1, 97.0, 112.0, 128.0, 144.0, 167.0, 190.0, 213.0, 235.0, 253.0, 272.0, 311.0, 332.0, 460.0, 489.0, 518.0, 550.0, 580.0, 611.0, 657.0, 689.0, 723.0, 755.0, 910.0, 950.0, 990.0, 1030.0, 1140.0, 1180.0, 1300.0, 1340.0, 1480.0, 1560.0, 1650.0, 1730.0, 1810.0, 1890.0, 1980.0, 2060.0, 2160.0, 2240.0, 2320.0, 2410.0, 2490.0, 2580.0, 2976.0, 3050.0, 3125.0, 3207.0, 3284.0, 3360.0, 3515.0, 3593.0, 3679.0, 3758.0, 4078.0, 4156.0, 4239.0, 4317.0, 4791.0, 4880.0, 5110.0, 5200.0, 8270.0, 8440.0, 8620.0, 8820.0, 9000.0, 9180.0, 9630.0, 9820.0, 10020.0, 10220.0, 10760.0, 10920.0, 11100.0, 11270.0, 12740.0, 12950.0, 13350.0, 13550.0, 27740.0, 28180.0, 28700.0, 29100.0, 34600.0, 35200.0, 36000.0, 36493.0, 143299.6, 145743.0], "Electron affinity": 0.28}, "Co": {"Atomic mass": 58.933195, "Atomic no": 27, "Atomic orbitals": {"1s": -275.616639, "2p": -28.152095, "2s": -32.379758, "3d": -0.322368, "3p": -2.388285, "3s": -3.651812, "4s": -0.204497}, "Atomic radius": 1.35, "Atomic radius calculated": 1.52, "Boiling point": "3200 K", "Brinell hardness": "700 MN m-2", "Bulk modulus": "180 GPa", "Coefficient of linear thermal expansion": "13.0 x10-6K-1", "Common oxidation states": [2, 3], "Critical temperature": "no data K", "Density of solid": "8900 kg m-3", "Electrical resistivity": "6 10-8 Ω m", "Electronic structure": "[Ar].3d7.4s2", "ICSD oxidation states": [1, 2, 3, 4], "Ionic radii": {"2": 0.885, "3": 0.75, "4": 0.67}, "Ionic radii hs": {"2": 0.885, "3": 0.75, "4": 0.67}, "Ionic radii ls": {"2": 0.79, "3": 0.685}, "Liquid range": "1432 K", "Melting point": "1768 K", "Mendeleev no": 64, "Mineral hardness": "5.0", "Molar volume": "6.67 cm3", "Name": "Cobalt", "Oxidation states": [-1, 1, 2, 3, 4, 5], "Poissons ratio": "0.31", "Reflectivity": "67 %", "Refractive index": "no data", "Rigidity modulus": "75 GPa", "Shannon radii": {"2": {"IV": {"High Spin": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "V": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}, "VI": {"Low Spin": {"crystal_radius": 0.79, "ionic_radius": 0.65}, "High Spin": {"crystal_radius": 0.885, "ionic_radius": 0.745}}, "VIII": {"": {"crystal_radius": 1.04, "ionic_radius": 0.9}}}, "3": {"VI": {"High Spin": {"crystal_radius": 0.75, "ionic_radius": 0.61}, "Low Spin": {"crystal_radius": 0.685, "ionic_radius": 0.545}}}, "4": {"IV": {"": {"crystal_radius": 0.54, "ionic_radius": 0.4}}, "VI": {"High Spin": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "100 W m-1 K-1", "Van der waals radius": 2.0, "Velocity of sound": "4720 m s-1", "Vickers hardness": "1043 MN m-2", "X": 1.88, "Youngs modulus": "209 GPa", "NMR Quadrupole Moment": {"Co-59": 420.3}, "Metallic radius": 1.25, "iupac_ordering": 67, "IUPAC ordering": 67, "Ground level": "4F9/2", "Ionization energies": [7.88101, 17.0844, 33.5, 51.27, 79.5, 102.0, 128.9, 157.8, 186.14, 275.4, 305.32, 336.1, 378.5, 410.0, 441.1, 511.96, 546.588, 1397.2, 1504.5, 1606.0, 1724.0, 1844.0, 1960.8, 2119.4, 2218.876, 9544.1833, 10012.122], "Electron affinity": 0.662265}, "Cr": {"Atomic mass": 51.9961, "Atomic no": 24, "Atomic orbitals": {"1s": -213.881191, "2p": -20.526273, "2s": -24.113457, "3d": -0.118123, "3p": -1.65423, "3s": -2.649085, "4s": -0.150445}, "Atomic radius": 1.4, "Atomic radius calculated": 1.66, "Boiling point": "2944 K", "Brinell hardness": "1120 MN m-2", "Bulk modulus": "160 GPa", "Coefficient of linear thermal expansion": "4.9 x10-6K-1", "Common oxidation states": [3, 6], "Critical temperature": "no data K", "Density of solid": "7140 kg m-3", "Electrical resistivity": "12.7 10-8 Ω m", "Electronic structure": "[Ar].3d5.4s1", "ICSD oxidation states": [2, 3, 4, 5, 6], "Ionic radii": {"2": 0.94}, "Ionic radii hs": {"2": 0.94}, "Ionic radii ls": {"2": 0.87, "3": 0.755, "4": 0.69, "5": 0.63, "6": 0.58}, "Liquid range": "764 K", "Melting point": "2180 K", "Mendeleev no": 57, "Mineral hardness": "8.5", "Molar volume": "7.23 cm3", "Name": "Chromium", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.21", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "115 GPa", "Shannon radii": {"2": {"VI": {"Low Spin": {"crystal_radius": 0.87, "ionic_radius": 0.73}, "High Spin": {"crystal_radius": 0.94, "ionic_radius": 0.8}}}, "3": {"VI": {"": {"crystal_radius": 0.755, "ionic_radius": 0.615}}}, "4": {"IV": {"": {"crystal_radius": 0.55, "ionic_radius": 0.41}}, "VI": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}}, "5": {"IV": {"": {"crystal_radius": 0.485, "ionic_radius": 0.345}}, "VI": {"": {"crystal_radius": 0.63, "ionic_radius": 0.49}}, "VIII": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}}, "6": {"IV": {"": {"crystal_radius": 0.4, "ionic_radius": 0.26}}, "VI": {"": {"crystal_radius": 0.58, "ionic_radius": 0.44}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "94 W m-1 K-1", "Van der waals radius": 2.06, "Velocity of sound": "5940 m s-1", "Vickers hardness": "1060 MN m-2", "X": 1.66, "Youngs modulus": "279 GPa", "NMR Quadrupole Moment": {"Cr-53": -150.5}, "Metallic radius": 1.285, "iupac_ordering": 58, "IUPAC ordering": 58, "Ground level": "7S3", "Ionization energies": [6.76651, 16.486305, 30.959, 49.16, 69.46, 90.6349, 160.29, 184.76, 209.5, 244.5, 270.8, 296.7, 354.7, 384.163, 1011.6, 1097.2, 1188.0, 1294.8, 1394.5, 1495.1, 1634.1, 1721.183, 7481.8628, 7894.7992], "Electron affinity": 0.6758412}, "Cs": {"Atomic mass": 132.9054519, "Atomic no": 55, "Atomic orbitals": {"1s": -1256.738791, "2p": -180.995344, "2s": -191.981873, "3d": -26.418398, "3p": -35.166423, "3s": -39.851584, "4d": -2.848386, "4p": -5.769326, "4s": -7.455966, "5p": -0.504903, "5s": -0.915819, "6s": -0.078699}, "Atomic radius": 2.6, "Atomic radius calculated": 2.98, "Boiling point": "944 K", "Brinell hardness": "0.14 MN m-2", "Bulk modulus": "1.6 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [1], "Critical temperature": "1938 K", "Density of solid": "1879 kg m-3", "Electrical resistivity": "21 10-8 Ω m", "Electronic structure": "[Xe].6s1", "ICSD oxidation states": [1], "Ionic radii": {"1": 1.81}, "Liquid range": "642.41 K", "Melting point": "301.59 K", "Mendeleev no": 8, "Mineral hardness": "0.2", "Molar volume": "70.94 cm3", "Name": "Cesium", "Oxidation states": [1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.81, "ionic_radius": 1.67}}, "VIII": {"": {"crystal_radius": 1.88, "ionic_radius": 1.74}}, "IX": {"": {"crystal_radius": 1.92, "ionic_radius": 1.78}}, "X": {"": {"crystal_radius": 1.95, "ionic_radius": 1.81}}, "XI": {"": {"crystal_radius": 1.99, "ionic_radius": 1.85}}, "XII": {"": {"crystal_radius": 2.02, "ionic_radius": 1.88}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "36 W m-1 K-1", "Van der waals radius": 3.43, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 0.79, "Youngs modulus": "1.7 GPa", "Metallic radius": 2.719, "iupac_ordering": 7, "IUPAC ordering": 7, "Ground level": "2S1/2", "Ionization energies": [3.89390572743, 23.15745, 33.195, 43.0, 56.0, 69.1, 82.9, 110.1, 125.61, 213.3, 233.0, 261.0, 289.0, 316.0, 352.0, 382.0, 413.0, 445.0, 476.0, 597.0, 629.0, 666.0, 700.0, 753.0, 791.0, 875.0, 916.1, 1592.0, 1672.0, 1757.0, 1848.0, 1936.0, 2029.0, 2137.0, 2230.0, 2329.0, 2422.0, 2683.0, 2767.0, 2859.0, 2945.0, 3118.0, 3214.0, 3392.0, 3485.0, 7989.0, 8224.0, 8484.0, 8726.0, 9350.0, 9629.0, 9974.0, 10208.78, 41861.075, 42912.99], "Electron affinity": 0.47163025}, "Cu": {"Atomic mass": 63.546, "Atomic no": 29, "Atomic orbitals": {"1s": -320.78852, "2p": -33.481247, "2s": -38.14131, "3d": -0.202272, "3p": -2.609244, "3s": -4.057453, "4s": -0.172056}, "Atomic radius": 1.35, "Atomic radius calculated": 1.45, "Boiling point": "3200 K", "Brinell hardness": "874 MN m-2", "Bulk modulus": "140 GPa", "Coefficient of linear thermal expansion": "16.5 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "8920 kg m-3", "Electrical resistivity": "1.72 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s1", "ICSD oxidation states": [1, 2, 3], "Ionic radii": {"1": 0.91, "2": 0.87, "3": 0.68}, "Liquid range": "1842.23 K", "Melting point": "1357.77 K", "Mendeleev no": 72, "Mineral hardness": "3.0", "Molar volume": "7.11 cm3", "Name": "Copper", "Oxidation states": [1, 2, 3, 4], "Poissons ratio": "0.34", "Reflectivity": "90 %", "Refractive index": "no data", "Rigidity modulus": "48 GPa", "Shannon radii": {"1": {"II": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}, "IV": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}, "VI": {"": {"crystal_radius": 0.91, "ionic_radius": 0.77}}}, "2": {"IV": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}, "IVSQ": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}, "V": {"": {"crystal_radius": 0.79, "ionic_radius": 0.65}}, "VI": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}}, "3": {"VI": {"Low Spin": {"crystal_radius": 0.68, "ionic_radius": 0.54}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "400 W m-1 K-1", "Van der waals radius": 1.96, "Velocity of sound": "3570 m s-1", "Vickers hardness": "369 MN m-2", "X": 1.9, "Youngs modulus": "130 GPa", "NMR Quadrupole Moment": {"Cu-63": -220.15, "Cu-65": -204.14}, "Metallic radius": 1.278, "iupac_ordering": 73, "IUPAC ordering": 73, "Ground level": "2S1/2", "Ionization energies": [7.72638, 20.29239, 36.841, 57.38, 79.8, 103.0, 139.0, 166.0, 198.0, 232.2, 265.33, 367.0, 401.0, 436.0, 483.1, 518.7, 552.8, 632.5, 670.608, 1690.5, 1800.0, 1918.0, 2044.0, 2179.4, 2307.3, 2479.1, 2586.954, 11062.4313, 11567.613], "Electron affinity": 1.235784}, "Dy": {"Atomic mass": 162.5, "Atomic no": 66, "Atomic orbitals": {"1s": -1843.229585, "2p": -281.558531, "2s": -295.342856, "3d": -47.4867, "3p": -59.091931, "3s": -65.299442, "4d": -5.686352, "4f": -0.265302, "4p": -10.094091, "4s": -12.551251, "5p": -0.90349, "5s": -1.547977, "6s": -0.132769}, "Atomic radius": 1.75, "Atomic radius calculated": 2.28, "Boiling point": "2840 K", "Brinell hardness": "500 MN m-2", "Bulk modulus": "41 GPa", "Coefficient of linear thermal expansion": "9.9 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "8551 kg m-3", "Electrical resistivity": "92.6 10-8 Ω m", "Electronic structure": "[Xe].4f10.6s2", "ICSD oxidation states": [3], "Ionic radii": {"2": 1.21, "3": 1.052}, "Liquid range": "1160 K", "Melting point": "1680 K", "Mendeleev no": 24, "Mineral hardness": "no data", "Molar volume": "19.01 cm3", "Name": "Dysprosium", "Oxidation states": [2, 3], "Poissons ratio": "0.25", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "25 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.21, "ionic_radius": 1.07}}, "VII": {"": {"crystal_radius": 1.27, "ionic_radius": 1.13}}, "VIII": {"": {"crystal_radius": 1.33, "ionic_radius": 1.19}}}, "3": {"VI": {"": {"crystal_radius": 1.052, "ionic_radius": 0.912}}, "VII": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}, "VIII": {"": {"crystal_radius": 1.167, "ionic_radius": 1.027}}, "IX": {"": {"crystal_radius": 1.223, "ionic_radius": 1.083}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "11 W m-1 K-1", "Van der waals radius": 2.31, "Velocity of sound": "2710 m s-1", "Vickers hardness": "540 MN m-2", "X": 1.22, "Youngs modulus": "61 GPa", "Metallic radius": 1.773, "iupac_ordering": 38, "IUPAC ordering": 38, "Ground level": "5I8", "Ionization energies": [5.93905, 11.647, 22.89, 41.23, 62.1, 93.0, 110.0, 127.0, 152.0, 170.0, 192.0, 224.0, 259.0, 279.0, 300.0, 332.0, 366.0, 399.0, 431.0, 464.9, 664.0, 702.0, 743.0, 786.0, 827.0, 872.0, 924.0, 969.0, 1014.0, 1059.0, 1232.0, 1275.0, 1325.0, 1371.0, 1468.0, 1520.0, 1638.0, 1691.7, 2882.0, 2987.0, 3098.0, 3217.0, 3331.0, 3445.0, 3607.0, 3725.0, 3852.0, 3970.0, 4303.0, 4407.0, 4523.0, 4629.0, 4945.0, 5066.0, 5296.0, 5412.0, 12081.0, 12370.0, 12690.0, 12986.0, 14144.0, 14495.0, 14936.0, 15228.06, 61736.56, 63073.5], "Electron affinity": 0.352}, "Er": {"Atomic mass": 167.259, "Atomic no": 68, "Atomic orbitals": {"1s": -1961.799176, "2p": -302.01827, "2s": -316.310631, "3d": -51.682149, "3p": -63.818655, "3s": -70.310142, "4d": -6.127443, "4f": -0.278577, "4p": -10.819574, "4s": -13.423547, "5p": -0.935202, "5s": -1.616073, "6s": -0.134905}, "Atomic radius": 1.75, "Atomic radius calculated": 2.26, "Boiling point": "3141 K", "Brinell hardness": "814 MN m-2", "Bulk modulus": "44 GPa", "Coefficient of linear thermal expansion": "12.2 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "9066 kg m-3", "Electrical resistivity": "86.0 10-8 Ω m", "Electronic structure": "[Xe].4f12.6s2", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.03}, "Liquid range": "1371 K", "Melting point": "1802 K", "Mendeleev no": 22, "Mineral hardness": "no data", "Molar volume": "18.46 cm3", "Name": "Erbium", "Oxidation states": [3], "Poissons ratio": "0.24", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "28 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.03, "ionic_radius": 0.89}}, "VII": {"": {"crystal_radius": 1.085, "ionic_radius": 0.945}}, "VIII": {"": {"crystal_radius": 1.144, "ionic_radius": 1.004}}, "IX": {"": {"crystal_radius": 1.202, "ionic_radius": 1.062}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "15 W m-1 K-1", "Van der waals radius": 2.29, "Velocity of sound": "2830 m s-1", "Vickers hardness": "589 MN m-2", "X": 1.24, "Youngs modulus": "70 GPa", "Metallic radius": 1.756, "iupac_ordering": 36, "IUPAC ordering": 36, "Ground level": "3H6", "Ionization energies": [6.1077, 11.916, 22.7, 42.42, 65.1, 96.0, 114.0, 131.0, 158.0, 177.0, 201.0, 235.0, 268.0, 290.0, 311.0, 345.0, 381.0, 415.0, 450.0, 486.0, 520.0, 555.0, 770.0, 810.0, 853.0, 899.0, 943.0, 989.0, 1046.0, 1092.0, 1142.0, 1188.0, 1370.0, 1416.0, 1468.0, 1516.0, 1625.0, 1678.0, 1803.0, 1858.5, 3157.0, 3265.0, 3381.0, 3505.0, 3624.0, 3742.0, 3916.0, 4038.0, 4170.0, 4294.0, 4639.0, 4748.0, 4866.0, 4978.0, 5329.0, 5455.0, 5695.0, 5815.0, 12918.0, 13217.0, 13548.0, 13855.0, 15146.0, 15511.0, 15971.0, 16274.56, 65848.24, 67241.9], "Electron affinity": 0.312}, "Es": {"Atomic mass": 252.0, "Atomic no": 99, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f11.7s2", "Liquid range": "no data K", "Melting point": "1133 K", "Mendeleev no": 38, "Mineral hardness": "no data", "Molar volume": "28.52 cm3", "Name": "Einsteinium", "Oxidation states": [2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": 2.45, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.86, "iupac_ordering": 22, "IUPAC ordering": 22, "Ground level": "4I\u00b015/2", "Ionization energies": [6.36758, 12.2, 22.7, 38.8, 54.1, 71.0, 97.0, 112.9, 137.0, 157.0, 180.0, 206.0, 231.0, 252.0, 270.0, 294.0, 317.0, 342.0, 367.0, 398.0, 421.0, 576.0, 606.0, 638.0, 672.0, 705.0, 738.0, 790.0, 824.0, 861.0, 895.0, 1060.0, 1100.0, 1140.0, 1180.0, 1310.0, 1360.0, 1480.0, 1530.0, 1690.0, 1780.0, 1870.0, 1950.0, 2040.0, 2130.0, 2220.0, 2300.0, 2410.0, 2490.0, 2580.0, 2680.0, 2760.0, 2850.0, 3294.0, 3370.0, 3449.0, 3535.0, 3616.0, 3694.0, 3866.0, 3947.0, 4038.0, 4120.0, 4456.0, 4537.0, 4620.0, 4700.0, 5260.0, 5350.0, 5600.0, 5690.0, 8960.0, 9140.0, 9330.0, 9530.0, 9720.0, 9910.0, 10400.0, 10590.0, 10810.0, 11010.0, 11570.0, 11740.0, 11930.0, 12110.0, 13810.0, 14030.0, 14460.0, 14700.0, 29700.0, 30100.0, 30700.0, 31100.0, 37400.0, 38100.0, 38900.0, 39451.4, 154328.1, 156926.0], "Electron affinity": -0.3}, "Eu": {"Atomic mass": 151.964, "Atomic no": 63, "Atomic orbitals": {"1s": -1672.309322, "2p": -252.176697, "2s": -265.199534, "3d": -41.465518, "3p": -52.281987, "3s": -58.068128, "4d": -5.03242, "4f": -0.232773, "4p": -9.025455, "4s": -11.267747, "5p": -0.853575, "5s": -1.444087, "6s": -0.129426}, "Atomic radius": 1.85, "Atomic radius calculated": 2.31, "Boiling point": "1800 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "8.3 GPa", "Coefficient of linear thermal expansion": "35 x10-6K-1", "Common oxidation states": [2, 3], "Critical temperature": "no data K", "Density of solid": "5244 kg m-3", "Electrical resistivity": "90 10-8 Ω m", "Electronic structure": "[Xe].4f7.6s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 1.31, "3": 1.087}, "Liquid range": "701 K", "Melting point": "1099 K", "Mendeleev no": 18, "Mineral hardness": "no data", "Molar volume": "28.97 cm3", "Name": "Europium", "Oxidation states": [2, 3], "Poissons ratio": "0.15", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "7.9 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.31, "ionic_radius": 1.17}}, "VII": {"": {"crystal_radius": 1.34, "ionic_radius": 1.2}}, "VIII": {"": {"crystal_radius": 1.39, "ionic_radius": 1.25}}, "IX": {"": {"crystal_radius": 1.44, "ionic_radius": 1.3}}, "X": {"": {"crystal_radius": 1.49, "ionic_radius": 1.35}}}, "3": {"VI": {"": {"crystal_radius": 1.087, "ionic_radius": 0.947}}, "VII": {"": {"crystal_radius": 1.15, "ionic_radius": 1.01}}, "VIII": {"": {"crystal_radius": 1.206, "ionic_radius": 1.066}}, "IX": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "14 W m-1 K-1", "Van der waals radius": 2.35, "Velocity of sound": "no data m s-1", "Vickers hardness": "167 MN m-2", "X": 1.2, "Youngs modulus": "18 GPa", "Metallic radius": 2.041, "iupac_ordering": 41, "IUPAC ordering": 41, "Ground level": "8S\u00b07/2", "Ionization energies": [5.670385, 11.24, 24.84, 42.94, 63.2, 89.0, 105.0, 120.0, 144.0, 161.0, 183.0, 213.0, 243.0, 263.0, 281.0, 311.0, 344.4, 518.0, 553.0, 590.0, 630.0, 667.0, 709.0, 755.0, 795.0, 838.0, 879.0, 1037.0, 1078.0, 1124.0, 1167.0, 1249.0, 1296.0, 1406.0, 1456.06, 2495.0, 2591.0, 2697.0, 2807.0, 2914.0, 3022.0, 3168.0, 3279.0, 3398.0, 3510.0, 3823.0, 3921.0, 4031.0, 4131.0, 4400.0, 4513.0, 4729.0, 4838.0, 10880.0, 11153.0, 11457.0, 11739.0, 12718.0, 13050.0, 13462.0, 13738.58, 55865.92, 57120.64], "Electron affinity": 0.11613}, "F": {"Atomic mass": 18.9984032, "Atomic no": 9, "Atomic orbitals": {"1s": -24.189391, "2p": -0.415606, "2s": -1.086859}, "Atomic radius": 0.5, "Atomic radius calculated": 0.42, "Boiling point": "85.03 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-1], "Critical temperature": "144 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[He].2s2.2p5", "ICSD oxidation states": [-1], "Ionic radii": {"-1": 1.19, "7": 0.22}, "Liquid range": "31.5 K", "Melting point": "53.53 K", "Mendeleev no": 102, "Mineral hardness": "no data", "Molar volume": "11.20 cm3", "Name": "Fluorine", "Oxidation states": [-1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000195", "Rigidity modulus": "no data GPa", "Shannon radii": {"-1": {"II": {"": {"crystal_radius": 1.145, "ionic_radius": 1.285}}, "III": {"": {"crystal_radius": 1.16, "ionic_radius": 1.3}}, "IV": {"": {"crystal_radius": 1.17, "ionic_radius": 1.31}}, "VI": {"": {"crystal_radius": 1.19, "ionic_radius": 1.33}}}, "7": {"VI": {"": {"crystal_radius": 0.22, "ionic_radius": 0.08}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.0277 W m-1 K-1", "Van der waals radius": 1.47, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 3.98, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"F-19": -94.2}, "Metallic radius": "no data", "iupac_ordering": 102, "IUPAC ordering": 102, "Ground level": "2P\u00b03/2", "Ionization energies": [17.42282, 34.97081, 62.70798, 87.175, 114.249, 157.16311, 185.1868, 953.89805, 1103.11748], "Electron affinity": 3.401189824}, "Fe": {"Atomic mass": 55.845, "Atomic no": 26, "Atomic orbitals": {"1s": -254.225505, "2p": -25.551766, "2s": -29.56486, "3d": -0.295049, "3p": -2.187523, "3s": -3.360621, "4s": -0.197978}, "Atomic radius": 1.4, "Atomic radius calculated": 1.56, "Boiling point": "3134 K", "Brinell hardness": "490 MN m-2", "Bulk modulus": "170 GPa", "Coefficient of linear thermal expansion": "11.8 x10-6K-1", "Common oxidation states": [2, 3], "Critical temperature": "no data K", "Density of solid": "7874 kg m-3", "Electrical resistivity": "10 10-8 Ω m", "Electronic structure": "[Ar].3d6.4s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 0.92, "3": 0.785}, "Ionic radii hs": {"2": 0.92, "3": 0.785}, "Ionic radii ls": {"2": 0.75, "3": 0.69, "4": 0.725, "6": 0.39}, "Liquid range": "1323 K", "Melting point": "1811 K", "Mendeleev no": 61, "Mineral hardness": "4.0", "Molar volume": "7.09 cm3", "Name": "Iron", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.29", "Reflectivity": "65 %", "Refractive index": "no data", "Rigidity modulus": "82 GPa", "Shannon radii": {"2": {"IV": {"High Spin": {"crystal_radius": 0.77, "ionic_radius": 0.63}}, "IVSQ": {"High Spin": {"crystal_radius": 0.78, "ionic_radius": 0.64}}, "VI": {"Low Spin": {"crystal_radius": 0.75, "ionic_radius": 0.61}, "High Spin": {"crystal_radius": 0.92, "ionic_radius": 0.78}}, "VIII": {"High Spin": {"crystal_radius": 1.06, "ionic_radius": 0.92}}}, "3": {"IV": {"High Spin": {"crystal_radius": 0.63, "ionic_radius": 0.49}}, "V": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "VI": {"Low Spin": {"crystal_radius": 0.69, "ionic_radius": 0.55}, "High Spin": {"crystal_radius": 0.785, "ionic_radius": 0.645}}, "VIII": {"High Spin": {"crystal_radius": 0.92, "ionic_radius": 0.78}}}, "4": {"VI": {"": {"crystal_radius": 0.725, "ionic_radius": 0.585}}}, "6": {"IV": {"": {"crystal_radius": 0.39, "ionic_radius": 0.25}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "80 W m-1 K-1", "Van der waals radius": 2.04, "Velocity of sound": "4910 m s-1", "Vickers hardness": "608 MN m-2", "X": 1.83, "Youngs modulus": "211 GPa", "NMR Quadrupole Moment": {"Fe-57": 160.0}, "Metallic radius": 1.277, "iupac_ordering": 64, "IUPAC ordering": 64, "Ground level": "5D4", "Ionization energies": [7.9024681, 16.19921, 30.651, 54.91, 75.0, 98.985, 124.976, 151.06, 233.6, 262.1, 290.9, 330.8, 361.0, 392.2, 456.2, 489.312, 1262.7, 1357.8, 1460.0, 1575.6, 1687.0, 1798.4, 1950.4, 2045.759, 8828.1879, 9277.6818], "Electron affinity": 0.15323634}, "Fm": {"Atomic mass": 257.0, "Atomic no": 100, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f12.7s2", "Liquid range": "no data K", "Melting point": "about 1800 K", "Mendeleev no": 37, "Mineral hardness": "no data", "Molar volume": "no data cm3", "Name": "Fermium", "Oxidation states": [2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": 2.45, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 21, "IUPAC ordering": 21, "Ground level": "3H6", "Ionization energies": [6.5, 12.4, 23.2, 39.3, 55.0, 74.0, 93.0, 120.0, 136.0, 162.0, 185.0, 209.0, 237.0, 257.0, 276.0, 300.0, 326.0, 351.0, 377.0, 402.0, 430.0, 453.0, 616.0, 647.0, 680.0, 716.0, 749.0, 782.0, 837.0, 871.0, 909.0, 944.0, 1110.0, 1150.0, 1190.0, 1230.0, 1370.0, 1420.0, 1550.0, 1600.0, 1770.0, 1850.0, 1940.0, 2030.0, 2120.0, 2210.0, 2300.0, 2390.0, 2490.0, 2590.0, 2680.0, 2760.0, 2850.0, 2950.0, 3403.0, 3480.0, 3561.0, 3647.0, 3730.0, 3810.0, 3986.0, 4070.0, 4160.0, 4245.0, 4586.0, 4670.0, 4760.0, 4840.0, 5420.0, 5510.0, 5760.0, 5860.0, 9200.0, 9370.0, 9570.0, 9770.0, 9970.0, 10160.0, 10660.0, 10860.0, 11080.0, 11280.0, 11850.0, 12020.0, 12220.0, 12390.0, 14180.0, 14400.0, 14800.0, 15000.0, 30300.0, 30800.0, 31300.0, 31800.0, 38400.0, 39100.0, 40000.0, 40482.2, 158152.5, 160804.0], "Electron affinity": 0.35}, "Fr": {"Atomic mass": 223.0, "Atomic no": 87, "Atomic orbitals": {"1s": -3283.263399, "2p": -542.41424, "2s": -561.73045, "3d": -111.085223, "3p": -128.607136, "3s": -137.959632, "4d": -20.812462, "4f": -10.050648, "4p": -28.648131, "4s": -32.861013, "5d": -2.360991, "5p": -4.97328, "5s": -6.509516, "6p": -0.466197, "6s": -0.841848, "7s": -0.076176}, "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [1], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].7s1", "Ionic radii": {"1": 1.94}, "Liquid range": "no data K", "Melting point": "maybe about 300 K", "Mendeleev no": 7, "Mineral hardness": "no data", "Molar volume": "no data cm3", "Name": "Francium", "Oxidation states": [1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.94, "ionic_radius": 1.8}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": 3.48, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 0.7, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 6, "IUPAC ordering": 6, "Ground level": "2S1/2", "Ionization energies": [4.0727411, 22.4, 33.5, 39.1, 50.0, 67.0, 80.0, 106.0, 120.0, 179.0, 200.0, 222.1, 245.0, 269.0, 293.0, 324.0, 349.0, 375.0, 400.0, 530.0, 560.0, 590.0, 620.0, 690.0, 720.0, 810.0, 850.0, 910.0, 980.0, 1040.0, 1110.0, 1180.0, 1250.0, 1320.0, 1380.0, 1460.0, 1530.0, 1600.0, 1670.0, 1740.0, 1810.0, 2119.0, 2182.0, 2247.0, 2317.0, 2384.0, 2450.0, 2564.0, 2631.0, 2706.0, 2774.0, 3049.0, 3115.0, 3190.0, 3257.0, 3556.0, 3635.0, 3828.0, 3907.0, 6365.0, 6516.0, 6678.0, 6849.0, 7013.0, 7172.0, 7500.0, 7670.0, 7850.0, 8020.0, 8500.0, 8640.0, 8800.0, 8950.0, 9890.0, 10070.0, 10420.0, 10590.0, 22330.0, 22730.0, 23170.0, 23570.0, 27060.0, 27590.0, 28260.0, 28683.4, 113817.2, 115859.0], "Electron affinity": 0.486}, "Ga": {"Atomic mass": 69.723, "Atomic no": 31, "Atomic orbitals": {"1s": -370.170639, "2p": -40.093339, "2s": -45.200869, "3d": -0.736204, "3p": -3.584666, "3s": -5.241645, "4p": -0.101634, "4s": -0.328019}, "Atomic radius": 1.3, "Atomic radius calculated": 1.36, "Boiling point": "2477 K", "Brinell hardness": "60 MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "120 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "5904 kg m-3", "Electrical resistivity": "about 14 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s2.4p1", "ICSD oxidation states": [2, 3], "Ionic radii": {"3": 0.76}, "Liquid range": "2174.09 K", "Melting point": "302.91 K", "Mendeleev no": 81, "Mineral hardness": "1.5", "Molar volume": "11.80 cm3", "Name": "Gallium", "Oxidation states": [1, 2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"IV": {"": {"crystal_radius": 0.61, "ionic_radius": 0.47}}, "V": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}, "VI": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}}}, "Superconduction temperature": "1.083 K", "Thermal conductivity": "29 W m-1 K-1", "Van der waals radius": 1.87, "Velocity of sound": "2740 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.81, "Youngs modulus": "no data GPa", "Metallic radius": 1.35, "iupac_ordering": 79, "IUPAC ordering": 79, "Ground level": "2P\u00b01/2", "Ionization energies": [5.999302, 20.51514, 30.72576, 63.241, 86.01, 112.7, 140.8, 169.9, 211.0, 244.0, 280.0, 319.0, 356.0, 471.2, 508.8, 548.3, 599.8, 640.0, 677.0, 765.7, 807.308, 2010.0, 2129.0, 2258.0, 2391.0, 2543.9, 2683.0, 2868.0, 2984.426, 12696.5575, 13239.489], "Electron affinity": 0.3012011}, "Gd": {"Atomic mass": 157.25, "Atomic no": 64, "Atomic orbitals": {"1s": -1728.625195, "2p": -262.081616, "2s": -275.36313, "3d": -43.754556, "3p": -54.836922, "3s": -60.764408, "4d": -5.531835, "4f": -0.489012, "4p": -9.669866, "4s": -11.986486, "5d": -0.12722, "5p": -0.978749, "5s": -1.608477, "6s": -0.143627}, "Atomic radius": 1.8, "Atomic radius calculated": 2.33, "Boiling point": "3523 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "38 GPa", "Coefficient of linear thermal expansion": "9.4 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "7901 kg m-3", "Electrical resistivity": "131 10-8 Ω m", "Electronic structure": "[Xe].4f7.5d1.6s2", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.075}, "Liquid range": "1938 K", "Melting point": "1585 K", "Mendeleev no": 27, "Mineral hardness": "no data", "Molar volume": "19.90 cm3", "Name": "Gadolinium", "Oxidation states": [1, 2, 3], "Poissons ratio": "0.26", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "22 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.078, "ionic_radius": 0.938}}, "VII": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "VIII": {"": {"crystal_radius": 1.193, "ionic_radius": 1.053}}, "IX": {"": {"crystal_radius": 1.247, "ionic_radius": 1.107}}}}, "Superconduction temperature": "1.083 K", "Thermal conductivity": "11 W m-1 K-1", "Van der waals radius": 2.34, "Velocity of sound": "2680 m s-1", "Vickers hardness": "570 MN m-2", "X": 1.2, "Youngs modulus": "55 GPa", "Metallic radius": 1.802, "iupac_ordering": 40, "IUPAC ordering": 40, "Ground level": "9D\u00b02", "Ionization energies": [6.1498, 12.076, 20.54, 44.44, 64.8, 89.0, 106.0, 123.0, 144.0, 165.0, 183.0, 213.0, 246.0, 268.0, 288.0, 319.0, 352.0, 384.4, 565.0, 601.0, 639.0, 680.0, 719.0, 761.0, 810.0, 851.0, 895.0, 937.0, 1100.0, 1142.0, 1189.0, 1233.0, 1321.0, 1368.0, 1481.0, 1532.3, 2621.0, 2720.0, 2827.0, 2941.0, 3050.0, 3160.0, 3312.0, 3424.0, 3546.0, 3660.0, 3980.0, 4080.0, 4191.0, 4294.0, 4578.0, 4693.0, 4914.0, 5025.0, 11273.0, 11552.0, 11861.0, 12147.0, 13183.0, 13521.0, 13943.0, 14224.57, 57783.9, 59065.53], "Electron affinity": 0.137}, "Ge": {"Atomic mass": 72.64, "Atomic no": 32, "Atomic orbitals": {"1s": -396.292991, "2p": -43.720129, "2s": -49.055282, "3d": -1.117316, "3p": -4.194822, "3s": -5.961472, "4p": -0.149882, "4s": -0.426523}, "Atomic radius": 1.25, "Atomic radius calculated": 1.25, "Boiling point": "3093 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "6 x10-6K-1", "Common oxidation states": [-4, 2, 4], "Critical temperature": "no data K", "Density of solid": "5323 kg m-3", "Electrical resistivity": "about 50000 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s2.4p2", "ICSD oxidation states": [2, 3, 4], "Ionic radii": {"2": 0.87, "4": 0.67}, "Liquid range": "1881.6 K", "Melting point": "1211.4 K", "Mendeleev no": 84, "Mineral hardness": "6.0", "Molar volume": "13.63 cm3", "Name": "Germanium", "Oxidation states": [-4, 1, 2, 3, 4], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}}, "4": {"IV": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}, "VI": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "60 W m-1 K-1", "Van der waals radius": 2.11, "Velocity of sound": "5400 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.01, "Youngs modulus": "no data GPa", "Metallic radius": 1.39, "iupac_ordering": 84, "IUPAC ordering": 84, "Ground level": "3P0", "Ionization energies": [7.899435, 15.93461, 34.0576, 45.7155, 90.5, 115.9, 144.9, 176.4, 212.5, 252.1, 286.0, 326.0, 367.0, 407.0, 527.9, 567.3, 609.1, 662.8, 706.7, 744.0, 837.1, 880.44, 2180.1, 2304.0, 2439.0, 2575.0, 2737.1, 2881.9, 3074.0, 3194.293, 13557.4208, 14119.43], "Electron affinity": 1.232676413}, "H": {"Atomic mass": 1.00794, "Atomic no": 1, "Atomic orbitals": {"1s": -0.233471}, "Atomic radius": 0.25, "Atomic radius calculated": 0.53, "Boiling point": "20.28 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-1, 1], "Critical temperature": "33 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "1s1", "ICSD oxidation states": [1, -1], "Liquid range": "6.27 K", "Melting point": "14.01 K", "Mendeleev no": 103, "Mineral hardness": "no data", "Molar volume": "11.42 cm3", "Name": "Hydrogen", "Oxidation states": [-1, 1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000132 (gas; liquid 1.12)(no units)", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"I": {"": {"crystal_radius": -0.24, "ionic_radius": -0.38}}, "II": {"": {"crystal_radius": -0.04, "ionic_radius": -0.18}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.1805 W m-1 K-1", "Van der waals radius": 1.1, "Velocity of sound": "1270 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.2, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"H-2": 2.86}, "Metallic radius": "no data", "iupac_ordering": 92, "IUPAC ordering": 92, "Ground level": "2S1/2", "Ionization energies": [13.598434599702], "Electron affinity": 0.754598}, "He": {"Atomic mass": 4.002602, "Atomic no": 2, "Atomic orbitals": {"1s": -0.570425}, "Atomic radius": "no data", "Atomic radius calculated": 0.31, "Boiling point": "4.22 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Critical temperature": "5.19 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "1s2", "Liquid range": "3.27 K", "Max oxidation state": 0.0, "Melting point": "0.95 K", "Mendeleev no": 1, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "21.0 cm3", "Name": "Helium", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000035 (gas; liquid 1.028)(no units)", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.1513 W m-1 K-1", "Van der waals radius": 1.4, "Velocity of sound": "970 m s-1", "Vickers hardness": "no data MN m-2", "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 5, "IUPAC ordering": 5, "Ground level": "1S0", "Ionization energies": [24.587389011, 54.417765486], "Electron affinity": -0.52}, "Hf": {"Atomic mass": 178.49, "Atomic no": 72, "Atomic orbitals": {"1s": -2210.65199, "2p": -345.687023, "2s": -361.006527, "3d": -61.231443, "3p": -74.452656, "3s": -81.522812, "4d": -7.676638, "4f": -0.871574, "4p": -12.971211, "4s": -15.883625, "5d": -0.143805, "5p": -1.246441, "5s": -2.049828, "6s": -0.166465}, "Atomic radius": 1.55, "Atomic radius calculated": 2.08, "Boiling point": "4876 K", "Brinell hardness": "1700 MN m-2", "Bulk modulus": "110 GPa", "Coefficient of linear thermal expansion": "5.9 x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "13310 kg m-3", "Electrical resistivity": "34 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d2.6s2", "ICSD oxidation states": [4], "Ionic radii": {"4": 0.85}, "Liquid range": "2370 K", "Melting point": "2506 K", "Mendeleev no": 50, "Mineral hardness": "5.5", "Molar volume": "13.44 cm3", "Name": "Hafnium", "Oxidation states": [2, 3, 4], "Poissons ratio": "0.37", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "30 GPa", "Shannon radii": {"4": {"IV": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "VI": {"": {"crystal_radius": 0.85, "ionic_radius": 0.71}}, "VII": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "VIII": {"": {"crystal_radius": 0.97, "ionic_radius": 0.83}}}}, "Superconduction temperature": "0.128 K", "Thermal conductivity": "23 W m-1 K-1", "Van der waals radius": 2.23, "Velocity of sound": "3010 m s-1", "Vickers hardness": "1760 MN m-2", "X": 1.3, "Youngs modulus": "78 GPa", "Metallic radius": 1.58, "iupac_ordering": 50, "IUPAC ordering": 50, "Ground level": "3F2", "Ionization energies": [6.82507, 14.61, 22.55, 33.37, 68.37, 98.0, 118.0, 137.0, 157.0, 187.0, 209.0, 230.0, 270.0, 310.0, 334.0, 359.0, 399.0, 440.0, 481.0, 520.0, 570.0, 610.0, 650.0, 690.0, 730.0, 772.0, 1002.0, 1047.0, 1094.0, 1146.0, 1195.0, 1245.0, 1311.0, 1362.0, 1417.0, 1467.0, 1669.0, 1719.0, 1776.0, 1827.0, 1963.0, 2022.0, 2159.0, 2218.9, 3741.0, 3858.0, 3984.0, 4118.0, 4246.0, 4372.0, 4573.0, 4703.0, 4846.0, 4980.0, 5350.0, 5468.0, 5595.0, 5713.0, 6149.0, 6284.0, 6545.0, 6674.0, 14678.0, 14999.0, 15351.0, 15680.0, 17280.0, 17680.0, 18180.0, 18502.32, 74565.93, 76077.8], "Electron affinity": 0.17807}, "Hg": {"Atomic mass": 200.59, "Atomic no": 80, "Atomic orbitals": {"1s": -2755.022637, "2p": -443.848676, "2s": -461.27864, "3d": -84.845492, "3p": -100.328031, "3s": -108.597921, "4d": -13.019221, "4f": -4.110291, "4p": -19.636187, "4s": -23.222921, "5d": -0.452552, "5p": -2.261975, "5s": -3.423486, "6s": -0.205137}, "Atomic radius": 1.5, "Atomic radius calculated": 1.71, "Boiling point": "629.88 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "25 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [1, 2], "Critical temperature": "1750 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "96 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2", "ICSD oxidation states": [1, 2], "Ionic radii": {"1": 1.33, "2": 1.16}, "Liquid range": "395.56 K", "Melting point": "234.32 K", "Mendeleev no": 74, "Mineral hardness": "1.5", "Molar volume": "14.09 cm3", "Name": "Mercury", "Oxidation states": [1, 2, 4], "Poissons ratio": "no data", "Reflectivity": "73 %", "Refractive index": "1.000933", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"III": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}, "VI": {"": {"crystal_radius": 1.33, "ionic_radius": 1.19}}}, "2": {"II": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}, "IV": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}, "VI": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "VIII": {"": {"crystal_radius": 1.28, "ionic_radius": 1.14}}}}, "Superconduction temperature": "3.95 K", "Thermal conductivity": "8.3 W m-1 K-1", "Van der waals radius": 2.23, "Velocity of sound": "1407 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.0, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Hg-201": 387.6}, "Metallic radius": 1.51, "iupac_ordering": 74, "IUPAC ordering": 74, "Ground level": "1S0", "Ionization energies": [10.437504, 18.75688, 34.49, 48.55, 61.2, 76.6, 93.0, 113.9, 134.0, 153.0, 173.0, 192.7, 276.9, 307.0, 332.0, 357.0, 402.0, 429.0, 477.0, 530.0, 560.0, 590.0, 650.0, 710.0, 760.0, 820.0, 880.0, 930.0, 990.0, 1050.0, 1110.0, 1160.0, 1220.0, 1280.0, 1549.0, 1603.0, 1661.0, 1723.0, 1780.0, 1839.0, 1928.0, 1989.0, 2052.0, 2113.0, 2354.0, 2412.0, 2478.0, 2539.0, 2745.0, 2815.0, 2981.0, 3049.9, 5055.0, 5191.0, 5335.0, 5490.0, 5636.0, 5780.0, 6041.0, 6192.0, 6356.0, 6508.0, 6933.0, 7066.0, 7211.0, 7350.0, 8010.0, 8160.0, 8470.0, 8620.0, 18550.0, 18910.0, 19310.0, 19680.0, 22120.0, 22580.0, 23170.0, 23544.1, 94124.7, 95897.7], "Electron affinity": -0.52}, "Ho": {"Atomic mass": 164.93032, "Atomic no": 67, "Atomic orbitals": {"1s": -1902.051908, "2p": -291.700994, "2s": -305.739294, "3d": -49.565996, "3p": -61.436304, "3s": -67.785492, "4d": -5.906195, "4f": -0.272677, "4p": -10.455303, "4s": -12.985498, "5p": -0.919463, "5s": -1.582088, "6s": -0.133845}, "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "2993 K", "Brinell hardness": "746 MN m-2", "Bulk modulus": "40 GPa", "Coefficient of linear thermal expansion": "11.2 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "8795 kg m-3", "Electrical resistivity": "81.4 10-8 Ω m", "Electronic structure": "[Xe].4f11.6s2", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.041}, "Liquid range": "1259 K", "Melting point": "1734 K", "Mendeleev no": 23, "Mineral hardness": "no data", "Molar volume": "18.74 cm3", "Name": "Holmium", "Oxidation states": [3], "Poissons ratio": "0.23", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "26 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.041, "ionic_radius": 0.901}}, "VIII": {"": {"crystal_radius": 1.155, "ionic_radius": 1.015}}, "IX": {"": {"crystal_radius": 1.212, "ionic_radius": 1.072}}, "X": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "16 W m-1 K-1", "Van der waals radius": 2.3, "Velocity of sound": "2760 m s-1", "Vickers hardness": "481 MN m-2", "X": 1.23, "Youngs modulus": "65 GPa", "Metallic radius": 1.765, "iupac_ordering": 37, "IUPAC ordering": 37, "Ground level": "4I\u00b015/2", "Ionization energies": [6.0215, 11.781, 22.79, 42.52, 63.9, 95.0, 112.0, 129.0, 155.0, 173.0, 197.0, 229.0, 263.0, 284.0, 305.0, 340.0, 373.0, 408.0, 441.0, 475.0, 510.0, 715.0, 755.0, 797.0, 842.0, 885.0, 929.0, 985.0, 1029.0, 1077.0, 1122.0, 1300.0, 1346.0, 1395.0, 1443.0, 1545.0, 1598.0, 1719.0, 1773.6, 3018.0, 3125.0, 3238.0, 3359.0, 3476.0, 3592.0, 3760.0, 3880.0, 4009.0, 4131.0, 4469.0, 4576.0, 4693.0, 4802.0, 5135.0, 5258.0, 5494.0, 5611.0, 12495.0, 12790.0, 13116.0, 13417.0, 14639.0, 14998.0, 15448.0, 15745.77, 63772.43, 65136.8], "Electron affinity": 0.338}, "I": {"Atomic mass": 126.90447, "Atomic no": 53, "Atomic orbitals": {"1s": -1161.787047, "2p": -164.603788, "2s": -175.073804, "3d": -22.600693, "3p": -30.831092, "3s": -35.243351, "4d": -1.938179, "4p": -4.572522, "4s": -6.115811, "5p": -0.267904, "5s": -0.596339}, "Atomic radius": 1.4, "Atomic radius calculated": 1.15, "Boiling point": "457.4 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "7.7 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-1, 1, 3, 5, 7], "Critical temperature": "819 K", "Density of solid": "4940 kg m-3", "Electrical resistivity": "> 101510-8 Ω m", "Electronic structure": "[Kr].4d10.5s2.5p5", "ICSD oxidation states": [5, -1], "Ionic radii": {"-1": 2.06, "5": 1.09, "7": 0.67}, "Liquid range": "70.55 K", "Melting point": "386.85 K", "Mendeleev no": 97, "Mineral hardness": "no data", "Molar volume": "25.72 cm3", "Name": "Iodine", "Oxidation states": [-1, 1, 3, 5, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"-1": {"VI": {"": {"crystal_radius": 2.06, "ionic_radius": 2.2}}}, "5": {"IIIPY": {"": {"crystal_radius": 0.58, "ionic_radius": 0.44}}, "VI": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}, "7": {"IV": {"": {"crystal_radius": 0.56, "ionic_radius": 0.42}}, "VI": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.449 W m-1 K-1", "Van der waals radius": 1.98, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.66, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"I-127": -696.12, "I-129": -604.1}, "Metallic radius": "no data", "iupac_ordering": 99, "IUPAC ordering": 99, "Ground level": "2P\u00b03/2", "Ionization energies": [10.45126, 19.13126, 29.57, 40.357, 51.52, 74.4, 87.61, 150.81, 171.0, 197.0, 220.9, 247.0, 279.0, 307.0, 335.0, 365.0, 393.0, 505.0, 535.0, 569.0, 601.0, 649.0, 683.0, 762.0, 800.8, 1397.0, 1472.0, 1553.0, 1639.0, 1720.0, 1812.0, 1911.0, 1999.0, 2093.0, 2181.0, 2431.0, 2510.0, 2598.0, 2680.0, 2836.0, 2926.0, 3096.0, 3185.5, 7337.0, 7563.0, 7811.0, 8044.0, 8601.0, 8867.0, 9196.0, 9421.1, 38716.996, 39721.41], "Electron affinity": 3.05905238}, "In": {"Atomic mass": 114.818, "Atomic no": 49, "Atomic orbitals": {"1s": -983.647445, "2p": -134.628845, "2s": -144.078357, "3d": -16.139823, "3p": -23.345778, "3s": -27.2206, "4d": -0.730481, "4p": -2.795832, "4s": -4.062639, "5p": -0.101782, "5s": -0.290497}, "Atomic radius": 1.55, "Atomic radius calculated": 1.56, "Boiling point": "2345 K", "Brinell hardness": "8.83 MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "32.1 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "7310 kg m-3", "Electrical resistivity": "8 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s2.5p1", "ICSD oxidation states": [1, 2, 3], "Ionic radii": {"3": 0.94}, "Liquid range": "1915.25 K", "Melting point": "429.75 K", "Mendeleev no": 79, "Mineral hardness": "1.2", "Molar volume": "15.76 cm3", "Name": "Indium", "Oxidation states": [1, 2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"IV": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}, "VI": {"": {"crystal_radius": 0.94, "ionic_radius": 0.8}}, "VIII": {"": {"crystal_radius": 1.06, "ionic_radius": 0.92}}}}, "Superconduction temperature": "3.41 K", "Thermal conductivity": "82 W m-1 K-1", "Van der waals radius": 1.93, "Velocity of sound": "1215 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.78, "Youngs modulus": "11 GPa", "NMR Quadrupole Moment": {"In-113": 759.8, "In-115": 770.8}, "Metallic radius": 1.67, "iupac_ordering": 78, "IUPAC ordering": 78, "Ground level": "2P\u00b01/2", "Ionization energies": [5.7863557, 18.87041, 28.04415, 55.45, 69.3, 90.0, 109.0, 130.1, 156.0, 178.0, 201.0, 226.0, 249.0, 341.0, 368.0, 396.0, 425.0, 462.0, 497.1, 560.0, 593.38, 1043.0, 1109.0, 1181.0, 1255.0, 1328.0, 1413.0, 1496.0, 1575.0, 1659.0, 1738.0, 1961.0, 2028.5, 2111.0, 2207.0, 2317.0, 2373.0, 2555.0, 2628.77, 6126.0, 6331.0, 6554.0, 6770.0, 7196.0, 7442.0, 7754.0, 7953.14, 32837.592, 33750.31], "Electron affinity": 0.383926}, "Ir": {"Atomic mass": 192.217, "Atomic no": 77, "Atomic orbitals": {"1s": -2543.761342, "2p": -405.526834, "2s": -422.159424, "3d": -75.485027, "3p": -90.108427, "3s": -97.923081, "4d": -10.856593, "4f": -2.738339, "4p": -16.966578, "4s": -20.29429, "5d": -0.335189, "5p": -1.883349, "5s": -2.909174, "6s": -0.195511}, "Atomic radius": 1.35, "Atomic radius calculated": 1.8, "Boiling point": "4701 K", "Brinell hardness": "1670 MN m-2", "Bulk modulus": "320 GPa", "Coefficient of linear thermal expansion": "6.4 x10-6K-1", "Common oxidation states": [3, 4], "Critical temperature": "no data K", "Density of solid": "22650 kg m-3", "Electrical resistivity": "4.7 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d7.6s2", "ICSD oxidation states": [3, 4, 5], "Ionic radii": {"3": 0.82, "4": 0.765, "5": 0.71}, "Liquid range": "1962 K", "Melting point": "2739 K", "Mendeleev no": 66, "Mineral hardness": "6.5", "Molar volume": "8.52 cm3", "Name": "Iridium", "Oxidation states": [-3, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.26", "Reflectivity": "78 %", "Refractive index": "no data", "Rigidity modulus": "210 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}}, "4": {"VI": {"": {"crystal_radius": 0.765, "ionic_radius": 0.625}}}, "5": {"VI": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}}}, "Superconduction temperature": "0.11 K", "Thermal conductivity": "150 W m-1 K-1", "Van der waals radius": 2.13, "Velocity of sound": "4825 m s-1", "Vickers hardness": "1760 MN m-2", "X": 2.2, "Youngs modulus": "528 GPa", "Metallic radius": 1.357, "iupac_ordering": 65, "IUPAC ordering": 65, "Ground level": "4F9/2", "Ionization energies": [8.96702, 17.0, 28.0, 40.0, 57.0, 72.0, 89.0, 105.0, 122.7, 194.8, 217.0, 240.0, 264.0, 303.0, 329.0, 356.0, 407.0, 445.0, 472.0, 510.0, 560.0, 610.0, 670.0, 720.0, 770.0, 820.0, 870.0, 920.0, 980.0, 1030.0, 1080.0, 1331.0, 1381.0, 1436.0, 1493.0, 1548.0, 1603.0, 1684.0, 1739.0, 1801.0, 1857.0, 2083.0, 2139.0, 2201.0, 2258.0, 2435.0, 2500.0, 2656.0, 2720.4, 4540.0, 4668.0, 4806.0, 4952.0, 5092.0, 5229.0, 5466.0, 5609.0, 5765.0, 5910.0, 6315.0, 6441.0, 6580.0, 6708.0, 7274.0, 7421.0, 7710.0, 7850.0, 17040.0, 17390.0, 17770.0, 18120.0, 20210.0, 20650.0, 21200.0, 21556.6, 86438.9, 88113.3], "Electron affinity": 1.5643615}, "K": {"Atomic mass": 39.0983, "Atomic no": 19, "Atomic orbitals": {"1s": -128.414957, "2p": -10.283851, "2s": -12.839001, "3p": -0.693776, "3s": -1.281897, "4s": -0.088815}, "Atomic radius": 2.2, "Atomic radius calculated": 2.43, "Boiling point": "1032 K", "Brinell hardness": "0.363 MN m-2", "Bulk modulus": "3.1 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [1], "Critical temperature": "2223 K", "Density of solid": "856 kg m-3", "Electrical resistivity": "7.5 10-8 Ω m", "Electronic structure": "[Ar].4s1", "ICSD oxidation states": [1], "Ionic radii": {"1": 1.52}, "Liquid range": "695.47 K", "Melting point": "336.53 K", "Mendeleev no": 10, "Mineral hardness": "0.4", "Molar volume": "45.94 cm3", "Name": "Potassium", "Oxidation states": [-1, 1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "1.3 GPa", "Shannon radii": {"1": {"IV": {"": {"crystal_radius": 1.51, "ionic_radius": 1.37}}, "VI": {"": {"crystal_radius": 1.52, "ionic_radius": 1.38}}, "VII": {"": {"crystal_radius": 1.6, "ionic_radius": 1.46}}, "VIII": {"": {"crystal_radius": 1.65, "ionic_radius": 1.51}}, "IX": {"": {"crystal_radius": 1.69, "ionic_radius": 1.55}}, "X": {"": {"crystal_radius": 1.73, "ionic_radius": 1.59}}, "XII": {"": {"crystal_radius": 1.78, "ionic_radius": 1.64}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "100 W m-1 K-1", "Van der waals radius": 2.75, "Velocity of sound": "2000 m s-1", "Vickers hardness": "no data MN m-2", "X": 0.82, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"K-39": 58.5, "K-40": -73.0, "K-41": 71.1}, "Metallic radius": 2.381, "iupac_ordering": 9, "IUPAC ordering": 9, "Ground level": "2S1/2", "Ionization energies": [4.34066373, 31.625, 45.8031, 60.917, 82.66, 99.44, 117.56, 154.87, 175.8174, 503.67, 565.6, 631.1, 714.7, 786.3, 860.92, 967.7, 1034.542, 4610.87018, 4934.0484], "Electron affinity": 0.50145913}, "Kr": {"Atomic mass": 83.798, "Atomic no": 36, "Atomic orbitals": {"1s": -509.982989, "2p": -60.017328, "2s": -66.285953, "3d": -3.074109, "3p": -7.086634, "3s": -9.315192, "4p": -0.34634, "4s": -0.820574}, "Atomic radius": "no data", "Atomic radius calculated": 0.88, "Boiling point": "119.93 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Critical temperature": "209.4 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s2.4p6", "Liquid range": "4.14 K", "Max oxidation state": 0.0, "Melting point": "115.79 K", "Mendeleev no": 4, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "27.99 cm3", "Name": "Krypton", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000427", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.00943 W m-1 K-1", "Van der waals radius": 2.02, "Velocity of sound": "1120 m s-1", "Vickers hardness": "no data MN m-2", "X": 3.0, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 2, "IUPAC ordering": 2, "Ground level": "1S0", "Ionization energies": [13.9996055, 24.35984, 35.838, 50.85, 64.69, 78.49, 109.13, 125.802, 233.0, 268.0, 308.0, 350.0, 391.0, 446.0, 492.0, 540.0, 591.0, 640.0, 785.0, 831.6, 882.8, 945.0, 999.0, 1042.0, 1155.0, 1205.23, 2928.9, 3072.0, 3228.0, 3380.0, 3584.0, 3752.0, 3971.0, 4109.083, 17296.421, 17936.209], "Electron affinity": -1.02}, "La": {"Atomic mass": 138.90547, "Atomic no": 57, "Atomic orbitals": {"1s": -1355.622446, "2p": -198.325243, "2s": -209.831151, "3d": -30.626696, "3p": -39.895838, "3s": -44.856283, "4d": -3.95801, "4p": -7.167724, "4s": -9.000543, "5d": -0.141085, "5p": -0.824498, "5s": -1.324936, "6s": -0.132233}, "Atomic radius": 1.95, "Atomic radius calculated": "no data", "Boiling point": "3743 K", "Brinell hardness": "363 MN m-2", "Bulk modulus": "28 GPa", "Coefficient of linear thermal expansion": "12.1 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "6146 kg m-3", "Electrical resistivity": "61.5 10-8 Ω m", "Electronic structure": "[Xe].5d1.6s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"3": 1.172}, "Liquid range": "2550 K", "Melting point": "1193 K", "Mendeleev no": 33, "Mineral hardness": "2.5", "Molar volume": "22.39 cm3", "Name": "Lanthanum", "Oxidation states": [2, 3], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "14 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.172, "ionic_radius": 1.032}}, "VII": {"": {"crystal_radius": 1.24, "ionic_radius": 1.1}}, "VIII": {"": {"crystal_radius": 1.3, "ionic_radius": 1.16}}, "IX": {"": {"crystal_radius": 1.356, "ionic_radius": 1.216}}, "X": {"": {"crystal_radius": 1.41, "ionic_radius": 1.27}}, "XII": {"": {"crystal_radius": 1.5, "ionic_radius": 1.36}}}}, "Superconduction temperature": "6.00 K", "Thermal conductivity": "13 W m-1 K-1", "Van der waals radius": 2.43, "Velocity of sound": "2475 m s-1", "Vickers hardness": "491 MN m-2", "X": 1.1, "Youngs modulus": "37 GPa", "NMR Quadrupole Moment": {"La-139": 200.6}, "Metallic radius": 1.877, "iupac_ordering": 47, "IUPAC ordering": 47, "Ground level": "2D3/2", "Ionization energies": [5.5769, 11.18496, 19.1773, 49.95, 61.6, 74.0, 88.0, 105.0, 119.0, 151.4, 168.77, 275.0, 303.0, 332.0, 364.0, 393.0, 431.0, 464.0, 498.0, 533.0, 566.0, 696.0, 731.0, 770.0, 806.0, 865.0, 906.0, 995.0, 1039.09, 1800.0, 1884.0, 1974.0, 2069.0, 2162.0, 2259.0, 2377.0, 2473.0, 2577.0, 2674.0, 2950.0, 3036.0, 3133.0, 3222.0, 3416.0, 3515.0, 3704.0, 3800.0, 8669.0, 8914.0, 9184.0, 9437.0, 10136.0, 10426.0, 10789.0, 11033.4, 45144.996, 46245.6], "Electron affinity": 0.5575462}, "Li": {"Atomic mass": 6.941, "Atomic no": 3, "Atomic orbitals": {"1s": -1.878564, "2s": -0.10554}, "Atomic radius": 1.45, "Atomic radius calculated": 1.67, "Boiling point": "1615 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "11 GPa", "Coefficient of linear thermal expansion": "46 x10-6K-1", "Common oxidation states": [1], "Critical temperature": "3223 K", "Density of solid": "535 kg m-3", "Electrical resistivity": "9.5 10-8 Ω m", "Electronic structure": "[He].2s1", "ICSD oxidation states": [1], "Ionic radii": {"1": 0.9}, "Liquid range": "1161.31 K", "Melting point": "453.69 K", "Mendeleev no": 12, "Mineral hardness": "0.6", "Molar volume": "13.02 cm3", "Name": "Lithium", "Oxidation states": [1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "4.2 GPa", "Shannon radii": {"1": {"IV": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}, "VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "VIII": {"": {"crystal_radius": 1.06, "ionic_radius": 0.92}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "85 W m-1 K-1", "Van der waals radius": 1.82, "Velocity of sound": "6000 m s-1", "Vickers hardness": "no data MN m-2", "X": 0.98, "Youngs modulus": "4.9 GPa", "NMR Quadrupole Moment": {"Li-6": -0.808, "Li-7": -40.1}, "Metallic radius": 1.52, "iupac_ordering": 11, "IUPAC ordering": 11, "Ground level": "2S1/2", "Ionization energies": [5.391714996, 75.640097, 122.45435914], "Electron affinity": 0.61804922}, "Lr": {"Atomic mass": 262.0, "Atomic no": 103, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f14.7s2.7p1 (tentative)", "Liquid range": "no data K", "Melting point": "about 1900 K", "Mendeleev no": 34, "Mineral hardness": "no data", "Molar volume": "no data cm3", "Name": "Lawrencium", "Oxidation states": [3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": "no data", "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 18, "IUPAC ordering": 18, "Ground level": "2P\u00b01/2", "Ionization energies": [4.96, 14.54, 21.8, 43.6, 56.0, 80.0, 96.0, 121.0, 143.0, 165.0, 197.0, 216.0, 244.0, 269.0, 290.0, 322.0, 344.0, 374.0, 403.0, 431.0, 459.0, 487.0, 510.0, 540.0, 560.0, 745.0, 779.0, 814.0, 852.0, 888.0, 922.0, 985.0, 1020.0, 1061.0, 1098.0, 1280.0, 1320.0, 1360.0, 1410.0, 1570.0, 1620.0, 1760.0, 1810.0, 2010.0, 2100.0, 2190.0, 2290.0, 2380.0, 2470.0, 2570.0, 2670.0, 2780.0, 2860.0, 2960.0, 3060.0, 3150.0, 3250.0, 3741.0, 3821.0, 3906.0, 3996.0, 4082.0, 4165.0, 4360.0, 4448.0, 4540.0, 4630.0, 4990.0, 5070.0, 5160.0, 5250.0, 5920.0, 6030.0, 6290.0, 6390.0, 9920.0, 10110.0, 10310.0, 10520.0, 10720.0, 10920.0, 11470.0, 11680.0, 11910.0, 12120.0, 12710.0, 12890.0, 13090.0, 13300.0, 15300.0, 15600.0, 16000.0, 16200.0, 32400.0, 32900.0, 33400.0, 33900.0, 41600.0, 42300.0, 43200.0, 43759.0, null, 172930.0], "Electron affinity": -0.31}, "Lu": {"Atomic mass": 174.967, "Atomic no": 71, "Atomic orbitals": {"1s": -2146.885351, "2p": -334.330902, "2s": -349.390492, "3d": -58.592982, "3p": -71.538779, "3s": -78.462398, "4d": -7.113364, "4f": -0.568096, "4p": -12.250904, "4s": -15.08337, "5d": -0.103686, "5p": -1.111991, "5s": -1.872086, "6s": -0.155112}, "Atomic radius": 1.75, "Atomic radius calculated": 2.17, "Boiling point": "3675 K", "Brinell hardness": "893 MN m-2", "Bulk modulus": "48 GPa", "Coefficient of linear thermal expansion": "9.9 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "9841 kg m-3", "Electrical resistivity": "58 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d1.6s2", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.001}, "Liquid range": "1750 K", "Melting point": "1925 K", "Mendeleev no": 20, "Mineral hardness": "no data", "Molar volume": "17.78 cm3", "Name": "Lutetium", "Oxidation states": [3], "Poissons ratio": "0.26", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "27 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.001, "ionic_radius": 0.861}}, "VIII": {"": {"crystal_radius": 1.117, "ionic_radius": 0.977}}, "IX": {"": {"crystal_radius": 1.172, "ionic_radius": 1.032}}}}, "Superconduction temperature": "0.022 K", "Thermal conductivity": "16 W m-1 K-1", "Van der waals radius": 2.24, "Velocity of sound": "no data m s-1", "Vickers hardness": "1160 MN m-2", "X": 1.27, "Youngs modulus": "69 GPa", "Metallic radius": 1.735, "iupac_ordering": 33, "IUPAC ordering": 33, "Ground level": "2D3/2", "Ionization energies": [5.425871, 14.13, 20.9594, 45.249, 66.8, 98.0, 117.0, 136.0, 159.0, 185.0, 205.0, 238.0, 276.0, 305.0, 328.0, 361.0, 399.0, 438.0, 476.0, 520.0, 560.0, 600.0, 630.0, 670.0, 713.0, 941.0, 985.0, 1032.0, 1081.0, 1130.0, 1178.0, 1242.0, 1292.0, 1345.0, 1395.0, 1591.0, 1641.0, 1696.0, 1747.0, 1875.0, 1933.0, 2067.0, 2125.5, 3590.0, 3706.0, 3828.0, 3960.0, 4086.0, 4211.0, 4403.0, 4532.0, 4673.0, 4803.0, 5168.0, 5282.0, 5408.0, 5525.0, 5937.0, 6070.0, 6326.0, 6452.0, 14228.0, 14542.0, 14890.0, 15211.0, 16730.0, 17120.0, 17610.0, 17928.05, 72322.91, 73804.8], "Electron affinity": 0.23887}, "Md": {"Atomic mass": 258.0, "Atomic no": 101, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f13.7s2", "Liquid range": "no data K", "Melting point": "about 1100 K", "Mendeleev no": 36, "Mineral hardness": "no data", "Molar volume": "no data cm3", "Name": "Mendelevium", "Oxidation states": [2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": 2.46, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 20, "IUPAC ordering": 20, "Ground level": "2F\u00b07/2", "Ionization energies": [6.58, 12.4, 24.3, 40.0, 54.1, 76.0, 96.0, 115.1, 143.9, 162.0, 187.0, 215.0, 240.0, 260.0, 282.0, 307.0, 334.0, 360.0, 386.0, 412.0, 438.0, 462.0, 486.0, 659.0, 690.0, 723.0, 760.0, 794.0, 828.0, 885.0, 920.0, 958.0, 994.0, 1160.0, 1210.0, 1250.0, 1290.0, 1430.0, 1480.0, 1620.0, 1660.0, 1840.0, 1930.0, 2020.0, 2110.0, 2200.0, 2290.0, 2390.0, 2480.0, 2580.0, 2680.0, 2760.0, 2860.0, 2950.0, 3050.0, 3513.0, 3592.0, 3675.0, 3762.0, 3845.0, 3926.0, 4109.0, 4194.0, 4286.0, 4371.0, 4720.0, 4800.0, 4890.0, 4970.0, 5580.0, 5680.0, 5930.0, 6030.0, 9430.0, 9620.0, 9810.0, 10020.0, 10220.0, 10410.0, 10930.0, 11130.0, 11350.0, 11560.0, 12130.0, 12310.0, 12500.0, 12680.0, 14560.0, 14800.0, 15200.0, 15400.0, 31000.0, 31500.0, 32000.0, 32500.0, 39500.0, 40100.0, 41000.0, 41548.0, null, 164764.0], "Electron affinity": 0.98}, "Mg": {"Atomic mass": 24.305, "Atomic no": 12, "Atomic orbitals": {"1s": -45.973167, "2p": -1.71897, "2s": -2.903746, "3s": -0.175427}, "Atomic radius": 1.5, "Atomic radius calculated": 1.45, "Boiling point": "1363 K", "Brinell hardness": "260 MN m-2", "Bulk modulus": "45 GPa", "Coefficient of linear thermal expansion": "8.2 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "1738 kg m-3", "Electrical resistivity": "4.4 10-8 Ω m", "Electronic structure": "[Ne].3s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 0.86}, "Liquid range": "440 K", "Melting point": "923 K", "Mendeleev no": 73, "Mineral hardness": "2.5", "Molar volume": "14.00 cm3", "Name": "Magnesium", "Oxidation states": [1, 2], "Poissons ratio": "0.29", "Reflectivity": "74 %", "Refractive index": "no data", "Rigidity modulus": "17 GPa", "Shannon radii": {"2": {"IV": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}, "V": {"": {"crystal_radius": 0.8, "ionic_radius": 0.66}}, "VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}, "VIII": {"": {"crystal_radius": 1.03, "ionic_radius": 0.89}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "160 W m-1 K-1", "Van der waals radius": 1.73, "Velocity of sound": "4602 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.31, "Youngs modulus": "45 GPa", "NMR Quadrupole Moment": {"Mg-25": 199.4}, "Metallic radius": 1.6, "iupac_ordering": 16, "IUPAC ordering": 16, "Ground level": "1S0", "Ionization energies": [7.646236, 15.035271, 80.1436, 109.2654, 141.33, 186.76, 225.02, 265.924, 327.99, 367.489, 1761.80488, 1962.66366], "Electron affinity": -0.42}, "Mn": {"Atomic mass": 54.938045, "Atomic no": 25, "Atomic orbitals": {"1s": -233.696912, "2p": -23.066297, "2s": -26.866646, "3d": -0.26654, "3p": -1.99145, "3s": -3.076637, "4s": -0.191136}, "Atomic radius": 1.4, "Atomic radius calculated": 1.61, "Boiling point": "2334 K", "Brinell hardness": "196 MN m-2", "Bulk modulus": "120 GPa", "Coefficient of linear thermal expansion": "21.7 x10-6K-1", "Common oxidation states": [2, 4, 7], "Critical temperature": "no data K", "Density of solid": "7470 kg m-3", "Electrical resistivity": "144 10-8 Ω m", "Electronic structure": "[Ar].3d5.4s2", "ICSD oxidation states": [2, 3, 4, 7], "Ionic radii": {"2": 0.97, "3": 0.785, "4": 0.67, "5": 0.47, "6": 0.395, "7": 0.6}, "Ionic radii hs": {"2": 0.97, "3": 0.785}, "Ionic radii ls": {"2": 0.81, "3": 0.72, "4": 0.67, "5": 0.47, "6": 0.395, "7": 0.6}, "Liquid range": "815 K", "Melting point": "1519 K", "Mendeleev no": 60, "Mineral hardness": "6.0", "Molar volume": "7.35 cm3", "Name": "Manganese", "Oxidation states": [-3, -2, -1, 1, 2, 3, 4, 5, 6, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"IV": {"High Spin": {"crystal_radius": 0.8, "ionic_radius": 0.66}}, "V": {"High Spin": {"crystal_radius": 0.89, "ionic_radius": 0.75}}, "VI": {"Low Spin": {"crystal_radius": 0.81, "ionic_radius": 0.67}, "High Spin": {"crystal_radius": 0.97, "ionic_radius": 0.83}}, "VII": {"High Spin": {"crystal_radius": 1.04, "ionic_radius": 0.9}}, "VIII": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}}, "3": {"V": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "VI": {"Low Spin": {"crystal_radius": 0.72, "ionic_radius": 0.58}, "High Spin": {"crystal_radius": 0.785, "ionic_radius": 0.645}}}, "4": {"IV": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}, "VI": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}, "5": {"IV": {"": {"crystal_radius": 0.47, "ionic_radius": 0.33}}}, "6": {"IV": {"": {"crystal_radius": 0.395, "ionic_radius": 0.255}}}, "7": {"IV": {"": {"crystal_radius": 0.39, "ionic_radius": 0.25}}, "VI": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "7.8 W m-1 K-1", "Van der waals radius": 2.05, "Velocity of sound": "5150 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.55, "Youngs modulus": "198 GPa", "NMR Quadrupole Moment": {"Mn-55": 330.1}, "Metallic radius": 1.292, "iupac_ordering": 61, "IUPAC ordering": 61, "Ground level": "6S5/2", "Ionization energies": [7.434038, 15.63999, 33.668, 51.21, 72.41, 95.604, 119.203, 195.5, 221.89, 248.6, 286.1, 314.4, 343.6, 402.95, 435.172, 1133.7, 1224.1, 1320.3, 1430.9, 1537.2, 1643.2, 1788.7, 1879.873, 8140.7872, 8571.9488], "Electron affinity": -0.52}, "Mo": {"Atomic mass": 95.94, "Atomic no": 42, "Atomic orbitals": {"1s": -709.232119, "2p": -90.791541, "2s": -98.503638, "3d": -8.257721, "3p": -13.71481, "3s": -16.681545, "4d": -0.153347, "4p": -1.39005, "4s": -2.234824, "5s": -0.14788}, "Atomic radius": 1.45, "Atomic radius calculated": 1.9, "Boiling point": "4912 K", "Brinell hardness": "1500 MN m-2", "Bulk modulus": "230 GPa", "Coefficient of linear thermal expansion": "4.8 x10-6K-1", "Common oxidation states": [4, 6], "Critical temperature": "no data K", "Density of solid": "10280 kg m-3", "Electrical resistivity": "5.5 10-8 Ω m", "Electronic structure": "[Kr].4d5.5s1", "ICSD oxidation states": [2, 3, 4, 5, 6], "Ionic radii": {"3": 0.83, "4": 0.79, "5": 0.75, "6": 0.73}, "Liquid range": "2016 K", "Melting point": "2896 K", "Mendeleev no": 56, "Mineral hardness": "5.5", "Molar volume": "9.38 cm3", "Name": "Molybdenum", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.31", "Reflectivity": "58 %", "Refractive index": "no data", "Rigidity modulus": "20 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}}, "4": {"VI": {"": {"crystal_radius": 0.79, "ionic_radius": 0.65}}}, "5": {"IV": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}, "VI": {"": {"crystal_radius": 0.75, "ionic_radius": 0.61}}}, "6": {"IV": {"": {"crystal_radius": 0.55, "ionic_radius": 0.41}}, "V": {"": {"crystal_radius": 0.64, "ionic_radius": 0.5}}, "VI": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}, "VII": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}}}, "Superconduction temperature": "0.915 K", "Thermal conductivity": "139 W m-1 K-1", "Van der waals radius": 2.17, "Velocity of sound": "6190 m s-1", "Vickers hardness": "1530 MN m-2", "X": 2.16, "Youngs modulus": "329 GPa", "Metallic radius": 1.402, "iupac_ordering": 57, "IUPAC ordering": 57, "Ground level": "7S3", "Ionization energies": [7.09243, 16.16, 27.13, 40.33, 54.417, 68.82704, 125.638, 143.6, 164.12, 186.3, 209.3, 230.28, 279.1, 302.6, 544.0, 591.0, 646.0, 702.0, 758.0, 829.0, 890.0, 953.0, 1019.0, 1082.0, 1263.0, 1319.6, 1385.1, 1462.0, 1537.0, 1587.0, 1730.1, 1790.93, 4259.0, 4430.0, 4618.0, 4800.0, 5084.0, 5287.0, 5548.0, 5713.194, 23810.654, 24572.156], "Electron affinity": 0.74733}, "N": {"Atomic mass": 14.0067, "Atomic no": 7, "Atomic orbitals": {"1s": -14.011501, "2p": -0.266297, "2s": -0.676151}, "Atomic radius": 0.65, "Atomic radius calculated": 0.56, "Boiling point": "77.36 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-3, 3, 5], "Critical temperature": "126.2 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[He].2s2.2p3", "ICSD oxidation states": [1, 3, 5, -1, -3, -2], "Ionic radii": {"-3": 1.32, "3": 0.3, "5": 0.27}, "Liquid range": "14.31 K", "Melting point": "63.05 K", "Mendeleev no": 100, "Mineral hardness": "no data", "Molar volume": "13.54 cm3", "Name": "Nitrogen", "Oxidation states": [-3, -2, -1, 1, 2, 3, 4, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000298 (gas; liquid 1.197)(no units)", "Rigidity modulus": "no data GPa", "Shannon radii": {"-3": {"IV": {"": {"crystal_radius": 1.32, "ionic_radius": 1.46}}}, "3": {"VI": {"": {"crystal_radius": 0.3, "ionic_radius": 0.16}}}, "5": {"III": {"": {"crystal_radius": 0.044, "ionic_radius": -0.104}}, "VI": {"": {"crystal_radius": 0.27, "ionic_radius": 0.13}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.02583 W m-1 K-1", "Van der waals radius": 1.55, "Velocity of sound": "333.6 m s-1", "Vickers hardness": "no data MN m-2", "X": 3.04, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"N-14": 20.44}, "Metallic radius": "no data", "iupac_ordering": 91, "IUPAC ordering": 91, "Ground level": "4S\u00b03/2", "Ionization energies": [14.53413, 29.60125, 47.4453, 77.4735, 97.8901, 552.06733, 667.046121], "Electron affinity": -0.07}, "Na": {"Atomic mass": 22.98976928, "Atomic no": 11, "Atomic orbitals": {"1s": -37.719975, "2p": -1.060636, "2s": -2.063401, "3s": -0.103415}, "Atomic radius": 1.8, "Atomic radius calculated": 1.9, "Boiling point": "1156 K", "Brinell hardness": "0.69 MN m-2", "Bulk modulus": "6.3 GPa", "Coefficient of linear thermal expansion": "71 x10-6K-1", "Common oxidation states": [1], "Critical temperature": "2573 K", "Density of solid": "968 kg m-3", "Electrical resistivity": "4.9 10-8 Ω m", "Electronic structure": "[Ne].3s1", "ICSD oxidation states": [1], "Ionic radii": {"1": 1.16}, "Liquid range": "785.13 K", "Melting point": "370.87 K", "Mendeleev no": 11, "Mineral hardness": "0.5", "Molar volume": "23.78 cm3", "Name": "Sodium", "Oxidation states": [-1, 1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "3.3 GPa", "Shannon radii": {"1": {"IV": {"": {"crystal_radius": 1.13, "ionic_radius": 0.99}}, "V": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "VI": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "VII": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}, "VIII": {"": {"crystal_radius": 1.32, "ionic_radius": 1.18}}, "IX": {"": {"crystal_radius": 1.38, "ionic_radius": 1.24}}, "XII": {"": {"crystal_radius": 1.53, "ionic_radius": 1.39}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "140 W m-1 K-1", "Van der waals radius": 2.27, "Velocity of sound": "3200 m s-1", "Vickers hardness": "no data MN m-2", "X": 0.93, "Youngs modulus": "10 GPa", "NMR Quadrupole Moment": {"Na-23": 104.1}, "Metallic radius": 1.86, "iupac_ordering": 10, "IUPAC ordering": 10, "Ground level": "2S1/2", "Ionization energies": [5.13907696, 47.28636, 71.62, 98.936, 138.404, 172.23, 208.504, 264.192, 299.856, 1465.134502, 1648.7022], "Electron affinity": 0.54792625}, "Nb": {"Atomic mass": 92.90638, "Atomic no": 41, "Atomic orbitals": {"1s": -673.76253, "2p": -85.272175, "2s": -92.74086, "3d": -7.339839, "3p": -12.552855, "3s": -15.393727, "4d": -0.125252, "4p": -1.250049, "4s": -2.036693, "5s": -0.144272}, "Atomic radius": 1.45, "Atomic radius calculated": 1.98, "Boiling point": "5017 K", "Brinell hardness": "736 MN m-2", "Bulk modulus": "170 GPa", "Coefficient of linear thermal expansion": "7.3 x10-6K-1", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "8570 kg m-3", "Electrical resistivity": "15.2 10-8 Ω m", "Electronic structure": "[Kr].4d4.5s1", "ICSD oxidation states": [2, 3, 4, 5], "Ionic radii": {"3": 0.86, "4": 0.82, "5": 0.78}, "Liquid range": "2267 K", "Melting point": "2750 K", "Mendeleev no": 53, "Mineral hardness": "6.0", "Molar volume": "10.83 cm3", "Name": "Niobium", "Oxidation states": [-1, 2, 3, 4, 5], "Poissons ratio": "0.40", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "38 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}}, "4": {"VI": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}, "VIII": {"": {"crystal_radius": 0.93, "ionic_radius": 0.79}}}, "5": {"IV": {"": {"crystal_radius": 0.62, "ionic_radius": 0.48}}, "VI": {"": {"crystal_radius": 0.78, "ionic_radius": 0.64}}, "VII": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}, "VIII": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}}}, "Superconduction temperature": "9.25 K", "Thermal conductivity": "54 W m-1 K-1", "Van der waals radius": 2.18, "Velocity of sound": "3480 m s-1", "Vickers hardness": "1320 MN m-2", "X": 1.6, "Youngs modulus": "105 GPa", "Metallic radius": 1.473, "iupac_ordering": 54, "IUPAC ordering": 54, "Ground level": "6D1/2", "Ionization energies": [6.75885, 14.32, 25.04, 37.611, 50.5728, 102.069, 119.1, 136.0, 159.2, 180.0, 200.28, 246.1, 268.59, 482.5, 530.0, 581.0, 636.0, 688.0, 758.0, 816.0, 877.0, 940.0, 1000.0, 1176.0, 1230.6, 1293.7, 1368.0, 1439.0, 1488.0, 1625.9, 1684.97, 4020.1, 4187.0, 4369.0, 4540.0, 4815.0, 5011.0, 5265.0, 5426.066, 22648.046, 23388.801], "Electron affinity": 0.917407}, "Nd": {"Atomic mass": 144.242, "Atomic no": 60, "Atomic orbitals": {"1s": -1509.698955, "2p": -224.351816, "2s": -236.613572, "3d": -35.754515, "3p": -45.791219, "3s": -51.161263, "4d": -4.377027, "4f": -0.179508, "4p": -7.96782, "4s": -10.000891, "5p": -0.798503, "5s": -1.334934, "6s": -0.125796}, "Atomic radius": 1.85, "Atomic radius calculated": 2.06, "Boiling point": "3373 K", "Brinell hardness": "265 MN m-2", "Bulk modulus": "32 GPa", "Coefficient of linear thermal expansion": "9.6 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "6800 kg m-3", "Electrical resistivity": "64.3 10-8 Ω m", "Electronic structure": "[Xe].4f4.6s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 1.43, "3": 1.123}, "Liquid range": "2076 K", "Melting point": "1297 K", "Mendeleev no": 30, "Mineral hardness": "no data", "Molar volume": "20.59 cm3", "Name": "Neodymium", "Oxidation states": [2, 3], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "16 GPa", "Shannon radii": {"2": {"VIII": {"": {"crystal_radius": 1.43, "ionic_radius": 1.29}}, "IX": {"": {"crystal_radius": 1.49, "ionic_radius": 1.35}}}, "3": {"VI": {"": {"crystal_radius": 1.123, "ionic_radius": 0.983}}, "VIII": {"": {"crystal_radius": 1.249, "ionic_radius": 1.109}}, "IX": {"": {"crystal_radius": 1.303, "ionic_radius": 1.163}}, "XII": {"": {"crystal_radius": 1.41, "ionic_radius": 1.27}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "17 W m-1 K-1", "Van der waals radius": 2.39, "Velocity of sound": "2330 m s-1", "Vickers hardness": "343 MN m-2", "X": 1.14, "Youngs modulus": "41 GPa", "Metallic radius": 1.821, "iupac_ordering": 44, "IUPAC ordering": 44, "Ground level": "5I4", "Ionization energies": [5.525, 10.783, 22.09, 40.6, 60.0, 84.0, 99.0, 114.0, 136.0, 152.0, 168.0, 195.0, 221.0, 243.0, 389.0, 420.0, 453.0, 489.0, 522.0, 562.0, 602.0, 638.0, 678.0, 714.0, 859.0, 896.0, 939.0, 978.0, 1049.0, 1092.0, 1191.0, 1238.42, 2134.0, 2224.0, 2321.0, 2425.0, 2525.0, 2627.0, 2758.0, 2861.0, 2974.0, 3078.0, 3371.0, 3465.0, 3567.0, 3662.0, 3891.0, 3997.0, 4198.0, 4302.0, 9742.0, 10002.0, 10288.0, 10555.0, 11384.0, 11694.0, 12082.0, 12341.66, 50339.59, 51515.58], "Electron affinity": 0.0974933}, "Ne": {"Atomic mass": 20.1797, "Atomic no": 10, "Atomic orbitals": {"1s": -30.305855, "2p": -0.498034, "2s": -1.322809}, "Atomic radius": "no data", "Atomic radius calculated": 0.38, "Boiling point": "27.07 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Critical temperature": "44.4 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[He].2s2.2p6", "Liquid range": "2.51 K", "Max oxidation state": 0.0, "Melting point": "24.56 K", "Mendeleev no": 2, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "13.23 cm3", "Name": "Neon", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000067", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.0491 W m-1 K-1", "Van der waals radius": 1.54, "Velocity of sound": "936 m s-1", "Vickers hardness": "no data MN m-2", "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Ne-21": 101.55}, "Metallic radius": "no data", "iupac_ordering": 4, "IUPAC ordering": 4, "Ground level": "1S0", "Ionization energies": [21.564541, 40.96297, 63.4233, 97.19, 126.247, 157.934, 207.271, 239.097, 1195.80784, 1362.19916], "Electron affinity": -1.22}, "Ni": {"Atomic mass": 58.6934, "Atomic no": 28, "Atomic orbitals": {"1s": -297.870824, "2p": -30.868027, "2s": -35.312112, "3d": -0.348699, "3p": -2.594158, "3s": -3.950717, "4s": -0.210764}, "Atomic radius": 1.35, "Atomic radius calculated": 1.49, "Boiling point": "3186 K", "Brinell hardness": "700 MN m-2", "Bulk modulus": "180 GPa", "Coefficient of linear thermal expansion": "13.4 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "8908 kg m-3", "Electrical resistivity": "7.2 10-8 Ω m", "Electronic structure": "[Ar].3d8.4s2", "ICSD oxidation states": [1, 2, 3, 4], "Ionic radii": {"3": 0.74}, "Ionic radii hs": {"3": 0.74}, "Ionic radii ls": {"2": 0.83, "3": 0.7, "4": 0.62}, "Liquid range": "1458 K", "Melting point": "1728 K", "Mendeleev no": 67, "Mineral hardness": "4.0", "Molar volume": "6.59 cm3", "Name": "Nickel", "Oxidation states": [-1, 1, 2, 3, 4], "Poissons ratio": "0.31", "Reflectivity": "72 %", "Refractive index": "no data", "Rigidity modulus": "76 GPa", "Shannon radii": {"2": {"IV": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}, "IVSQ": {"": {"crystal_radius": 0.63, "ionic_radius": 0.49}}, "V": {"": {"crystal_radius": 0.77, "ionic_radius": 0.63}}, "VI": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}}, "3": {"VI": {"Low Spin": {"crystal_radius": 0.7, "ionic_radius": 0.56}, "High Spin": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}, "4": {"VI": {"Low Spin": {"crystal_radius": 0.62, "ionic_radius": 0.48}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "91 W m-1 K-1", "Van der waals radius": 1.97, "Velocity of sound": "4970 m s-1", "Vickers hardness": "638 MN m-2", "X": 1.91, "Youngs modulus": "200 GPa", "NMR Quadrupole Moment": {"Ni-61": 162.15}, "Metallic radius": 1.246, "iupac_ordering": 70, "IUPAC ordering": 70, "Ground level": "3F4", "Ionization energies": [7.639878, 18.168838, 35.187, 54.92, 76.06, 108.0, 132.0, 162.0, 193.2, 224.7, 319.5, 351.6, 384.5, 429.3, 462.8, 495.4, 571.07, 607.02, 1541.0, 1646.0, 1758.0, 1880.0, 2008.1, 2130.5, 2295.6, 2399.259, 10288.8862, 10775.386], "Electron affinity": 1.1571612}, "No": {"Atomic mass": 259.0, "Atomic no": 102, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f14.7s2", "Liquid range": "no data K", "Melting point": "about 1100 K", "Mendeleev no": 35, "Mineral hardness": "no data", "Molar volume": "no data cm3", "Name": "Nobelium", "Oxidation states": [2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.24, "ionic_radius": 1.1}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": 2.46, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 19, "IUPAC ordering": 19, "Ground level": "1S0", "Ionization energies": [6.62621, 12.93, 25.8, 41.5, 60.0, 74.0, 97.0, 119.0, 140.0, 170.0, 187.0, 216.0, 246.0, 267.0, 285.0, 312.0, 341.0, 367.0, 394.0, 422.0, 448.0, 475.0, 496.0, 520.0, 701.0, 734.0, 768.0, 805.0, 840.0, 875.0, 934.0, 969.0, 1010.0, 1045.0, 1220.0, 1260.0, 1300.0, 1350.0, 1500.0, 1550.0, 1680.0, 1730.0, 1920.0, 2010.0, 2110.0, 2200.0, 2290.0, 2380.0, 2470.0, 2570.0, 2680.0, 2760.0, 2860.0, 2950.0, 3050.0, 3140.0, 3627.0, 3705.0, 3790.0, 3878.0, 3962.0, 4045.0, 4234.0, 4320.0, 4413.0, 4500.0, 4850.0, 4930.0, 5030.0, 5110.0, 5750.0, 5850.0, 6110.0, 6210.0, 9680.0, 9860.0, 10060.0, 10270.0, 10470.0, 10660.0, 11200.0, 11410.0, 11630.0, 11840.0, 12420.0, 12600.0, 12800.0, 12980.0, 15000.0, 15200.0, 15600.0, 15800.0, 31700.0, 32200.0, 32700.0, 33200.0, 40500.0, 41200.0, 42100.0, 42632.0, null, 168806.0], "Electron affinity": -2.33}, "Np": {"Atomic mass": 237.0, "Atomic no": 93, "Atomic orbitals": "no data", "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "4273 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "20450 kg m-3", "Electrical resistivity": "120 10-8 Ω m", "Electronic structure": "[Rn].5f4.6d1.7s2", "Ionic radii": {"2": 1.24, "3": 1.15, "4": 1.01, "5": 0.89, "6": 0.86, "7": 0.85}, "Liquid range": "3363 K", "Melting point": "910 K", "Mendeleev no": 44, "Mineral hardness": "no data", "Molar volume": "11.59 cm3", "Name": "Neptunium", "Oxidation states": [3, 4, 5, 6, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.24, "ionic_radius": 1.1}}}, "3": {"VI": {"": {"crystal_radius": 1.15, "ionic_radius": 1.01}}}, "4": {"VI": {"": {"crystal_radius": 1.01, "ionic_radius": 0.87}}, "VIII": {"": {"crystal_radius": 1.12, "ionic_radius": 0.98}}}, "5": {"VI": {"": {"crystal_radius": 0.89, "ionic_radius": 0.75}}}, "6": {"VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}}, "7": {"VI": {"": {"crystal_radius": 0.85, "ionic_radius": 0.71}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "6 W m-1 K-1", "Van der waals radius": 2.39, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.36, "Youngs modulus": "no data GPa", "Metallic radius": 1.503, "iupac_ordering": 28, "IUPAC ordering": 28, "Ground level": "6L11/2", "Ionization energies": [6.26554, 11.5, 19.7, 33.8, 48.0, 65.0, 92.0, 107.0, 121.0, 136.0, 151.0, 179.0, 196.0, 233.0, 252.0, 355.0, 382.0, 408.0, 438.0, 466.0, 495.0, 535.0, 565.0, 596.0, 626.0, 770.0, 810.0, 850.0, 880.0, 980.0, 1020.0, 1130.0, 1170.0, 1280.0, 1360.0, 1430.0, 1510.0, 1590.0, 1670.0, 1740.0, 1820.0, 1910.0, 1990.0, 2070.0, 2140.0, 2230.0, 2310.0, 2675.0, 2745.0, 2817.0, 2894.0, 2969.0, 3041.0, 3181.0, 3255.0, 3338.0, 3413.0, 3718.0, 3792.0, 3872.0, 3947.0, 4353.0, 4441.0, 4658.0, 4744.0, 7610.0, 7770.0, 7950.0, 8130.0, 8310.0, 8480.0, 8890.0, 9070.0, 9270.0, 9450.0, 9970.0, 10130.0, 10300.0, 10470.0, 11730.0, 11930.0, 12320.0, 12500.0, 25870.0, 26300.0, 26770.0, 27210.0, 31910.0, 32500.0, 33300.0, 33722.2, 132901.8, 135202.0], "Electron affinity": 0.48}, "O": {"Atomic mass": 15.9994, "Atomic no": 8, "Atomic orbitals": {"1s": -18.758245, "2p": -0.338381, "2s": -0.871362}, "Atomic radius": 0.6, "Atomic radius calculated": 0.48, "Boiling point": "90.2 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-2], "Critical temperature": "154.6 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[He].2s2.2p4", "ICSD oxidation states": [-2], "Ionic radii": {"-2": 1.26}, "Liquid range": "35.4 K", "Melting point": "54.8 K", "Mendeleev no": 101, "Mineral hardness": "no data", "Molar volume": "17.36 cm3", "Name": "Oxygen", "Oxidation states": [-2, -1, 1, 2], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000271 (gas; liquid 1.221)(no units)", "Rigidity modulus": "no data GPa", "Shannon radii": {"-2": {"II": {"": {"crystal_radius": 1.21, "ionic_radius": 1.35}}, "III": {"": {"crystal_radius": 1.22, "ionic_radius": 1.36}}, "IV": {"": {"crystal_radius": 1.24, "ionic_radius": 1.38}}, "VI": {"": {"crystal_radius": 1.26, "ionic_radius": 1.4}}, "VIII": {"": {"crystal_radius": 1.28, "ionic_radius": 1.42}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.02658 W m-1 K-1", "Van der waals radius": 1.52, "Velocity of sound": "317.5 m s-1", "Vickers hardness": "no data MN m-2", "X": 3.44, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"O-17": -25.58}, "Metallic radius": "no data", "iupac_ordering": 97, "IUPAC ordering": 97, "Ground level": "3P2", "Ionization energies": [13.618055, 35.12112, 54.93554, 77.4135, 113.899, 138.1189, 739.32683, 871.409883], "Electron affinity": 1.4611053}, "Os": {"Atomic mass": 190.23, "Atomic no": 76, "Atomic orbitals": {"1s": -2475.238617, "2p": -393.15408, "2s": -409.522396, "3d": -72.497183, "3p": -86.837047, "3s": -94.501324, "4d": -10.176082, "4f": -2.321175, "4p": -16.119671, "4s": -19.362527, "5d": -0.296791, "5p": -1.757404, "5s": -2.738293, "6s": -0.191489}, "Atomic radius": 1.3, "Atomic radius calculated": 1.85, "Boiling point": "5285 K", "Brinell hardness": "3920 MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "5.1 x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "22610 kg m-3", "Electrical resistivity": "8.1 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d6.6s2", "Ionic radii": {"4": 0.77, "5": 0.715, "6": 0.685, "7": 0.665, "8": 0.53}, "Liquid range": "1979 K", "Melting point": "3306 K", "Mendeleev no": 63, "Mineral hardness": "7.0", "Molar volume": "8.42 cm3", "Name": "Osmium", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6, 7, 8], "Poissons ratio": "0.25", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "222 GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 0.77, "ionic_radius": 0.63}}}, "5": {"VI": {"": {"crystal_radius": 0.715, "ionic_radius": 0.575}}}, "6": {"V": {"": {"crystal_radius": 0.63, "ionic_radius": 0.49}}, "VI": {"": {"crystal_radius": 0.685, "ionic_radius": 0.545}}}, "7": {"VI": {"": {"crystal_radius": 0.665, "ionic_radius": 0.525}}}, "8": {"IV": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}}}, "Superconduction temperature": "0.66 K", "Thermal conductivity": "88 W m-1 K-1", "Van der waals radius": 2.16, "Velocity of sound": "4940 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.2, "Youngs modulus": "no data GPa", "Metallic radius": 1.352, "iupac_ordering": 62, "IUPAC ordering": 62, "Ground level": "5D4", "Ionization energies": [8.43823, 17.0, 25.0, 41.0, 55.0, 70.1, 85.1, 102.02, 168.7, 190.0, 213.0, 235.0, 269.0, 298.0, 322.0, 367.0, 410.0, 436.0, 470.0, 520.0, 570.0, 620.0, 670.0, 720.0, 770.0, 820.0, 870.0, 920.0, 970.0, 1015.0, 1262.0, 1311.0, 1364.0, 1420.0, 1474.0, 1528.0, 1606.0, 1660.0, 1720.0, 1776.0, 1996.0, 2052.0, 2112.0, 2168.0, 2336.0, 2400.0, 2552.0, 2615.5, 4374.0, 4501.0, 4635.0, 4779.0, 4917.0, 5052.0, 5280.0, 5421.0, 5575.0, 5717.0, 6115.0, 6240.0, 6376.0, 6503.0, 7039.0, 7185.0, 7468.0, 7610.0, 16560.0, 16900.0, 17270.0, 17620.0, 19600.0, 20030.0, 20570.0, 20920.6, 83976.21, 85614.4], "Electron affinity": 1.0778013}, "P": {"Atomic mass": 30.973762, "Atomic no": 15, "Atomic orbitals": {"1s": -76.061897, "2p": -4.576617, "2s": -6.329346, "3p": -0.20608, "3s": -0.512364}, "Atomic radius": 1.0, "Atomic radius calculated": 0.98, "Boiling point": "550 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "11 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-3, 3, 5], "Critical temperature": "994 K", "Density of solid": "1823 kg m-3", "Electrical resistivity": "about 10 10-8 Ω m", "Electronic structure": "[Ne].3s2.3p3", "ICSD oxidation states": [3, 4, 5, -2, -3, -1], "Ionic radii": {"3": 0.58, "5": 0.52}, "Liquid range": "232.7 K", "Melting point": "(white P) 317.3 K", "Mendeleev no": 90, "Mineral hardness": "no data", "Molar volume": "17.02 cm3", "Name": "Phosphorus", "Oxidation states": [-3, -2, -1, 1, 2, 3, 4, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.001212", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.58, "ionic_radius": 0.44}}}, "5": {"IV": {"": {"crystal_radius": 0.31, "ionic_radius": 0.17}}, "V": {"": {"crystal_radius": 0.43, "ionic_radius": 0.29}}, "VI": {"": {"crystal_radius": 0.52, "ionic_radius": 0.38}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.236 W m-1 K-1", "Van der waals radius": 1.8, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.19, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 90, "IUPAC ordering": 90, "Ground level": "4S\u00b03/2", "Ionization energies": [10.486686, 19.76949, 30.20264, 51.44387, 65.02511, 220.43, 263.57, 309.6, 372.31, 424.4, 479.44, 560.62, 611.741, 2816.90879, 3069.8416], "Electron affinity": 0.7466071}, "Pa": {"Atomic mass": 231.03588, "Atomic no": 91, "Atomic orbitals": {"1s": -3606.333629, "2p": -603.470278, "2s": -623.870431, "3d": -127.781168, "3p": -146.485678, "3s": -156.466742, "4d": -25.933121, "4f": -14.105747, "4p": -34.48293, "4s": -39.064507, "5d": -3.659928, "5f": -0.316813, "5p": -6.709821, "5s": -8.463463, "6d": -0.142481, "6p": -0.799756, "6s": -1.287232, "7s": -0.129653}, "Atomic radius": 1.8, "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "15370 kg m-3", "Electrical resistivity": "18 10-8 Ω m", "Electronic structure": "[Rn].5f2.6d1.7s2", "Ionic radii": {"3": 1.16, "4": 1.04, "5": 0.92}, "Liquid range": "no data K", "Melting point": "1841 K", "Mendeleev no": 46, "Mineral hardness": "no data", "Molar volume": "15.18 cm3", "Name": "Protactinium", "Oxidation states": [3, 4, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.18, "ionic_radius": 1.04}}}, "4": {"VI": {"": {"crystal_radius": 1.04, "ionic_radius": 0.9}}, "VIII": {"": {"crystal_radius": 1.15, "ionic_radius": 1.01}}}, "5": {"VI": {"": {"crystal_radius": 0.92, "ionic_radius": 0.78}}, "VIII": {"": {"crystal_radius": 1.05, "ionic_radius": 0.91}}, "IX": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}}, "Superconduction temperature": "1.4 K", "Thermal conductivity": "47 W m-1 K-1", "Van der waals radius": 2.1, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.5, "Youngs modulus": "no data GPa", "Metallic radius": 1.642, "iupac_ordering": 30, "IUPAC ordering": 30, "Ground level": "4K11/2", "Ionization energies": [5.89, 11.9, 18.6, 30.9, 44.3, 72.0, 85.1, 98.9, 111.0, 137.0, 153.0, 187.0, 203.0, 292.0, 316.0, 342.0, 369.0, 395.0, 423.0, 460.0, 488.0, 518.0, 546.0, 690.0, 720.0, 760.0, 790.0, 880.0, 920.0, 1020.0, 1060.0, 1150.0, 1220.0, 1300.0, 1370.0, 1450.0, 1520.0, 1600.0, 1670.0, 1760.0, 1830.0, 1910.0, 1980.0, 2060.0, 2130.0, 2483.0, 2550.0, 2620.0, 2696.0, 2766.0, 2837.0, 2968.0, 3040.0, 3119.0, 3193.0, 3488.0, 3558.0, 3637.0, 3709.0, 4077.0, 4161.0, 4370.0, 4454.0, 7181.0, 7341.0, 7510.0, 7690.0, 7870.0, 8040.0, 8410.0, 8590.0, 8780.0, 8960.0, 9460.0, 9620.0, 9790.0, 9950.0, 11100.0, 11290.0, 11660.0, 11840.0, 24660.0, 25080.0, 25540.0, 25970.0, 30230.0, 30800.0, 31520.0, 31971.6, 126296.6, 128507.1], "Electron affinity": 0.55}, "Pb": {"Atomic mass": 207.2, "Atomic no": 82, "Atomic orbitals": {"1s": -2901.078061, "2p": -470.877785, "2s": -488.843335, "3d": -91.889924, "3p": -107.950391, "3s": -116.526852, "4d": -15.030026, "4f": -5.592532, "4p": -21.990564, "4s": -25.75333, "5d": -0.902393, "5p": -2.941657, "5s": -4.206797, "6p": -0.141831, "6s": -0.357187}, "Atomic radius": 1.8, "Atomic radius calculated": 1.54, "Boiling point": "2022 K", "Brinell hardness": "38.3 MN m-2", "Bulk modulus": "46 GPa", "Coefficient of linear thermal expansion": "28.9 x10-6K-1", "Common oxidation states": [2, 4], "Critical temperature": "no data K", "Density of solid": "11340 kg m-3", "Electrical resistivity": "21 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2.6p2", "ICSD oxidation states": [2, 4], "Ionic radii": {"2": 1.33, "4": 0.915}, "Liquid range": "1421.39 K", "Melting point": "600.61 K", "Mendeleev no": 82, "Mineral hardness": "1.5", "Molar volume": "18.26 cm3", "Name": "Lead", "Oxidation states": [-4, 2, 4], "Poissons ratio": "0.44", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "5.6 GPa", "Shannon radii": {"2": {"IVPY": {"": {"crystal_radius": 1.12, "ionic_radius": 0.98}}, "VI": {"": {"crystal_radius": 1.33, "ionic_radius": 1.19}}, "VII": {"": {"crystal_radius": 1.37, "ionic_radius": 1.23}}, "VIII": {"": {"crystal_radius": 1.43, "ionic_radius": 1.29}}, "IX": {"": {"crystal_radius": 1.49, "ionic_radius": 1.35}}, "X": {"": {"crystal_radius": 1.54, "ionic_radius": 1.4}}, "XI": {"": {"crystal_radius": 1.59, "ionic_radius": 1.45}}, "XII": {"": {"crystal_radius": 1.63, "ionic_radius": 1.49}}}, "4": {"IV": {"": {"crystal_radius": 0.79, "ionic_radius": 0.65}}, "V": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}, "VI": {"": {"crystal_radius": 0.915, "ionic_radius": 0.775}}, "VIII": {"": {"crystal_radius": 1.08, "ionic_radius": 0.94}}}}, "Superconduction temperature": "7.2 K", "Thermal conductivity": "35 W m-1 K-1", "Van der waals radius": 2.02, "Velocity of sound": "1260 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.33, "Youngs modulus": "16 GPa", "Metallic radius": 1.75, "iupac_ordering": 82, "IUPAC ordering": 82, "Ground level": "1/2,1/2)0", "Ionization energies": [7.4166799, 15.032499, 31.9373, 42.33256, 68.8, 82.9, 100.1, 120.0, 138.0, 158.0, 182.0, 203.0, 224.0, 245.1, 338.1, 374.0, 401.0, 427.0, 478.0, 507.0, 570.0, 610.0, 650.0, 690.0, 750.0, 810.0, 870.0, 930.0, 990.0, 1050.0, 1120.0, 1180.0, 1240.0, 1300.0, 1360.0, 1430.0, 1704.0, 1760.0, 1819.0, 1884.0, 1945.0, 2004.0, 2101.0, 2163.0, 2230.0, 2292.0, 2543.0, 2605.0, 2671.0, 2735.0, 2965.0, 3036.0, 3211.0, 3282.1, 5414.0, 5555.0, 5703.0, 5862.0, 6015.0, 6162.0, 6442.0, 6597.0, 6767.0, 6924.0, 7362.0, 7500.0, 7650.0, 7790.0, 8520.0, 8680.0, 9000.0, 9150.0, 19590.0, 19970.0, 20380.0, 20750.0, 23460.0, 23940.0, 24550.0, 24938.2, 99491.85, 101336.4], "Electron affinity": 0.3567212}, "Pd": {"Atomic mass": 106.42, "Atomic no": 46, "Atomic orbitals": {"1s": -860.134909, "2p": -114.408286, "2s": -123.105078, "3d": -12.132197, "3p": -18.580798, "3s": -22.060898, "4d": -0.160771, "4p": -1.815215, "4s": -2.889173}, "Atomic radius": 1.4, "Atomic radius calculated": 1.69, "Boiling point": "3236 K", "Brinell hardness": "37.3 MN m-2", "Bulk modulus": "180 GPa", "Coefficient of linear thermal expansion": "11.8 x10-6K-1", "Common oxidation states": [2, 4], "Critical temperature": "no data K", "Density of solid": "12023 kg m-3", "Electrical resistivity": "10.8 10-8 Ω m", "Electronic structure": "[Kr].4d10", "ICSD oxidation states": [2, 4], "Ionic radii": {"1": 0.73, "2": 1.0, "3": 0.9, "4": 0.755}, "Liquid range": "1407.95 K", "Melting point": "1828.05 K", "Mendeleev no": 69, "Mineral hardness": "4.75", "Molar volume": "8.56 cm3", "Name": "Palladium", "Oxidation states": [2, 4], "Poissons ratio": "0.39", "Reflectivity": "72 %", "Refractive index": "no data", "Rigidity modulus": "44 GPa", "Shannon radii": {"1": {"II": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}}, "2": {"IVSQ": {"": {"crystal_radius": 0.78, "ionic_radius": 0.64}}, "VI": {"": {"crystal_radius": 1.0, "ionic_radius": 0.86}}}, "3": {"VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}}, "4": {"VI": {"": {"crystal_radius": 0.755, "ionic_radius": 0.615}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "72 W m-1 K-1", "Van der waals radius": 2.1, "Velocity of sound": "3070 m s-1", "Vickers hardness": "461 MN m-2", "X": 2.2, "Youngs modulus": "121 GPa", "Metallic radius": 1.376, "iupac_ordering": 69, "IUPAC ordering": 69, "Ground level": "1S0", "Ionization energies": [8.336839, 19.43, 32.93, 46.0, 61.0, 84.1, 101.0, 120.0, 141.0, 159.9, 238.57, 260.0, 286.0, 311.0, 342.0, 369.1, 427.0, 457.5, 810.0, 869.0, 933.0, 1000.0, 1065.0, 1145.0, 1218.0, 1290.0, 1366.0, 1438.0, 1644.0, 1706.2, 1781.3, 1869.0, 1962.0, 2016.0, 2181.0, 2248.87, 5284.0, 5475.0, 5683.0, 5880.0, 6242.0, 6469.0, 6759.0, 6943.097, 28776.034, 29622.6], "Electron affinity": 0.5621412}, "Pm": {"Atomic mass": 145.0, "Atomic no": 61, "Atomic orbitals": {"1s": -1562.980284, "2p": -233.455114, "2s": -245.970548, "3d": -37.625433, "3p": -47.921132, "3s": -53.429311, "4d": -4.596822, "4f": -0.200159, "4p": -8.320495, "4s": -10.422756, "5p": -0.817702, "5s": -1.372265, "6s": -0.127053}, "Atomic radius": 1.85, "Atomic radius calculated": 2.05, "Boiling point": "3273 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "33 GPa", "Coefficient of linear thermal expansion": "11 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "7264 kg m-3", "Electrical resistivity": "about 75 10-8 Ω m", "Electronic structure": "[Xe].4f5.6s2", "Ionic radii": {"3": 1.11}, "Liquid range": "1900 K", "Melting point": "1373 K", "Mendeleev no": 29, "Mineral hardness": "no data", "Molar volume": "20.23 cm3", "Name": "Promethium", "Oxidation states": [3], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "18 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}, "VIII": {"": {"crystal_radius": 1.233, "ionic_radius": 1.093}}, "IX": {"": {"crystal_radius": 1.284, "ionic_radius": 1.144}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "15 W m-1 K-1", "Van der waals radius": 2.38, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.13, "Youngs modulus": "46 GPa", "Metallic radius": 1.811, "iupac_ordering": 43, "IUPAC ordering": 43, "Ground level": "6H\u00b05/2", "Ionization energies": [5.58187, 10.938, 22.44, 41.17, 61.7, 85.0, 101.0, 116.0, 138.0, 155.0, 174.0, 202.0, 229.0, 248.0, 269.0, 430.0, 462.0, 497.0, 534.0, 569.0, 609.0, 651.0, 689.0, 730.0, 767.0, 916.0, 956.0, 998.0, 1040.0, 1113.0, 1158.0, 1261.0, 1308.7, 2251.0, 2344.0, 2443.0, 2549.0, 2652.0, 2755.0, 2892.0, 2997.0, 3112.0, 3219.0, 3519.0, 3613.0, 3718.0, 3816.0, 4056.0, 4166.0, 4371.0, 4476.0, 10115.0, 10378.0, 10671.0, 10942.0, 11819.0, 12136.0, 12532.0, 12797.26, 52144.29, 53346.1], "Electron affinity": 0.129}, "Po": {"Atomic mass": 210.0, "Atomic no": 84, "Atomic orbitals": {"1s": -3050.988417, "2p": -498.77192, "2s": -517.275843, "3d": -99.256068, "3p": -115.898384, "3s": -124.783683, "4d": -17.173307, "4f": -7.206499, "4p": -24.481337, "4s": -28.42254, "5d": -1.386458, "5p": -3.655382, "5s": -5.027447, "6p": -0.217889, "6s": -0.493528}, "Atomic radius": 1.9, "Atomic radius calculated": 1.35, "Boiling point": "1235 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-2, 2, 4], "Critical temperature": "no data K", "Density of solid": "9196 kg m-3", "Electrical resistivity": "40 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2.6p4", "Ionic radii": {"4": 1.08, "6": 0.81}, "Liquid range": "708 K", "Melting point": "527 K", "Mendeleev no": 91, "Mineral hardness": "no data", "Molar volume": "22.97 cm3", "Name": "Polonium", "Oxidation states": [-2, 2, 4, 6], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 1.08, "ionic_radius": 0.94}}, "VIII": {"": {"crystal_radius": 1.22, "ionic_radius": 1.08}}}, "6": {"VI": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "20 W m-1 K-1", "Van der waals radius": 1.97, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.0, "Youngs modulus": "no data GPa", "Metallic radius": 1.53, "iupac_ordering": 93, "IUPAC ordering": 93, "Ground level": "3P2", "Ionization energies": [8.41807, 19.3, 27.3, 36.0, 57.0, 69.1, 108.0, 125.0, 146.1, 166.0, 186.0, 209.0, 235.0, 257.0, 281.0, 304.0, 416.0, 444.0, 473.0, 502.0, 560.0, 590.0, 670.0, 700.0, 740.0, 800.0, 870.0, 930.0, 990.0, 1060.0, 1120.0, 1180.0, 1250.0, 1320.0, 1380.0, 1440.0, 1510.0, 1570.0, 1865.0, 1923.0, 1986.0, 2052.0, 2115.0, 2177.0, 2281.0, 2345.0, 2414.0, 2480.0, 2740.0, 2803.0, 2873.0, 2938.0, 3194.0, 3268.0, 3450.0, 3524.2, 5785.0, 5930.0, 6084.0, 6248.0, 6405.0, 6557.0, 6856.0, 7015.0, 7191.0, 7350.0, 7810.0, 7950.0, 8100.0, 8240.0, 9050.0, 9220.0, 9550.0, 9710.0, 20670.0, 21050.0, 21470.0, 21860.0, 24860.0, 25360.0, 25990.0, 26390.4, 105064.3, 106982.7], "Electron affinity": 1.407}, "Pr": {"Atomic mass": 140.90765, "Atomic no": 59, "Atomic orbitals": {"1s": -1457.338067, "2p": -215.418313, "2s": -227.426363, "3d": -33.913996, "3p": -43.692548, "3s": -48.924994, "4d": -4.154228, "4f": -0.155138, "4p": -7.613108, "4s": -9.577447, "5p": -0.778046, "5s": -1.296106, "6s": -0.124465}, "Atomic radius": 1.85, "Atomic radius calculated": 2.47, "Boiling point": "3563 K", "Brinell hardness": "481 MN m-2", "Bulk modulus": "29 GPa", "Coefficient of linear thermal expansion": "6.7 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "6640 kg m-3", "Electrical resistivity": "70 10-8 Ω m", "Electronic structure": "[Xe].4f3.6s2", "ICSD oxidation states": [3, 4], "Ionic radii": {"3": 1.13, "4": 0.99}, "Liquid range": "2355 K", "Melting point": "1208 K", "Mendeleev no": 31, "Mineral hardness": "no data", "Molar volume": "20.80 cm3", "Name": "Praseodymium", "Oxidation states": [2, 3, 4], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "15 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.13, "ionic_radius": 0.99}}, "VIII": {"": {"crystal_radius": 1.266, "ionic_radius": 1.126}}, "IX": {"": {"crystal_radius": 1.319, "ionic_radius": 1.179}}}, "4": {"VI": {"": {"crystal_radius": 0.99, "ionic_radius": 0.85}}, "VIII": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "13 W m-1 K-1", "Van der waals radius": 2.4, "Velocity of sound": "2280 m s-1", "Vickers hardness": "400 MN m-2", "X": 1.13, "Youngs modulus": "37 GPa", "Metallic radius": 1.828, "iupac_ordering": 45, "IUPAC ordering": 45, "Ground level": "4I\u00b09/2", "Ionization energies": [5.4702, 10.631, 21.6237, 38.981, 57.53, 82.0, 97.0, 112.0, 131.0, 148.0, 162.0, 196.0, 217.02, 350.0, 378.0, 412.0, 445.0, 478.0, 516.0, 554.0, 590.0, 627.0, 663.0, 803.0, 840.0, 880.0, 920.0, 985.0, 1028.0, 1124.0, 1169.9, 2019.0, 2108.0, 2202.0, 2304.0, 2400.0, 2501.0, 2628.0, 2729.0, 2838.0, 2941.0, 3227.0, 3319.0, 3419.0, 3512.0, 3729.0, 3832.0, 4030.0, 4130.0, 9378.0, 9632.0, 9913.0, 10175.0, 10959.0, 11262.0, 11641.0, 11895.89, 48571.71, 49722.25], "Electron affinity": 0.1092346}, "Pt": {"Atomic mass": 195.084, "Atomic no": 78, "Atomic orbitals": {"1s": -2613.096532, "2p": -417.96053, "2s": -434.858003, "3d": -78.400271, "3p": -93.309108, "3s": -101.274869, "4d": -11.419476, "4f": -3.038049, "4p": -17.697297, "4s": -21.110651, "5d": -0.273634, "5p": -1.884256, "5s": -2.950526, "6s": -0.161308}, "Atomic radius": 1.35, "Atomic radius calculated": 1.77, "Boiling point": "4098 K", "Brinell hardness": "392 MN m-2", "Bulk modulus": "230 GPa", "Coefficient of linear thermal expansion": "8.8 x10-6K-1", "Common oxidation states": [2, 4], "Critical temperature": "no data K", "Density of solid": "21090 kg m-3", "Electrical resistivity": "10.6 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d9.6s1", "Ionic radii": {"2": 0.94, "4": 0.765, "5": 0.71}, "Liquid range": "2056.6 K", "Melting point": "2041.4 K", "Mendeleev no": 68, "Mineral hardness": "3.5", "Molar volume": "9.09 cm3", "Name": "Platinum", "Oxidation states": [-2, 2, 4, 5, 6], "Poissons ratio": "0.38", "Reflectivity": "73 %", "Refractive index": "no data", "Rigidity modulus": "61 GPa", "Shannon radii": {"2": {"IVSQ": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}, "VI": {"": {"crystal_radius": 0.94, "ionic_radius": 0.8}}}, "4": {"VI": {"": {"crystal_radius": 0.765, "ionic_radius": 0.625}}}, "5": {"VI": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "72 W m-1 K-1", "Van der waals radius": 2.13, "Velocity of sound": "2680 m s-1", "Vickers hardness": "549 MN m-2", "X": 2.28, "Youngs modulus": "168 GPa", "Metallic radius": 1.387, "iupac_ordering": 68, "IUPAC ordering": 68, "Ground level": "3D3", "Ionization energies": [8.95883, 18.56, 29.0, 43.0, 56.0, 75.0, 91.0, 109.0, 126.0, 144.9, 220.4, 245.0, 269.0, 293.0, 332.0, 358.0, 392.0, 445.0, 479.0, 507.0, 550.0, 610.0, 660.0, 710.0, 760.0, 820.0, 870.0, 930.0, 980.0, 1040.0, 1090.0, 1140.0, 1402.0, 1454.0, 1509.0, 1567.0, 1624.0, 1680.0, 1763.0, 1821.0, 1883.0, 1941.0, 2171.0, 2228.0, 2291.0, 2350.0, 2536.0, 2603.0, 2762.0, 2827.8, 4715.0, 4839.0, 4980.0, 5128.0, 5270.0, 5410.0, 5654.0, 5800.0, 5959.0, 6106.0, 6517.0, 6646.0, 6787.0, 6918.0, 7512.0, 7660.0, 7960.0, 8100.0, 17540.0, 17890.0, 18280.0, 18630.0, 20840.0, 21280.0, 21840.0, 22205.7, 88955.18, 90659.7], "Electron affinity": 2.125105}, "Pu": {"Atomic mass": 244.0, "Atomic no": 94, "Atomic orbitals": "no data", "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "3503 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "19816 kg m-3", "Electrical resistivity": "150 10-8 Ω m", "Electronic structure": "[Rn].5f6.7s2", "Ionic radii": {"3": 1.14, "4": 1.0, "5": 0.88, "6": 0.85}, "Liquid range": "2590.5 K", "Melting point": "912.5 K", "Mendeleev no": 43, "Mineral hardness": "no data", "Molar volume": "12.29 cm3", "Name": "Plutonium", "Oxidation states": [3, 4, 5, 6, 7], "Poissons ratio": "0.21", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "43 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}}, "4": {"VI": {"": {"crystal_radius": 1.0, "ionic_radius": 0.86}}, "VIII": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}}, "5": {"VI": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}}, "6": {"VI": {"": {"crystal_radius": 0.85, "ionic_radius": 0.71}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "6 W m-1 K-1", "Van der waals radius": 2.43, "Velocity of sound": "2260 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.28, "Youngs modulus": "96 GPa", "Metallic radius": 1.523, "iupac_ordering": 27, "IUPAC ordering": 27, "Ground level": "7F0", "Ionization energies": [6.02576, 11.5, 21.1, 35.0, 49.0, 80.0, 95.0, 109.0, 124.0, 139.0, 159.0, 179.0, 200.0, 219.0, 258.0, 278.0, 389.0, 416.0, 444.0, 474.0, 503.0, 532.0, 575.0, 605.0, 637.0, 668.0, 820.0, 850.0, 890.0, 930.0, 1030.0, 1070.0, 1180.0, 1220.0, 1340.0, 1420.0, 1500.0, 1580.0, 1660.0, 1740.0, 1820.0, 1890.0, 1990.0, 2070.0, 2150.0, 2230.0, 2310.0, 2390.0, 2774.0, 2844.0, 2918.0, 2997.0, 3072.0, 3146.0, 3290.0, 3366.0, 3449.0, 3527.0, 3836.0, 3911.0, 3993.0, 4068.0, 4496.0, 4585.0, 4807.0, 4890.0, 7830.0, 7990.0, 8170.0, 8360.0, 8540.0, 8710.0, 9130.0, 9310.0, 9520.0, 9700.0, 10230.0, 10390.0, 10570.0, 10730.0, 12060.0, 12260.0, 12660.0, 12840.0, 26480.0, 26920.0, 27400.0, 27840.0, 32800.0, 33400.0, 34100.0, 34625.8, 136299.2, 138646.0], "Electron affinity": -0.5}, "Ra": {"Atomic mass": 226.0, "Atomic no": 88, "Atomic orbitals": {"1s": -3362.736563, "2p": -557.513214, "2s": -577.101208, "3d": -115.306476, "3p": -133.12325, "3s": -142.632426, "4d": -22.208125, "4f": -11.181066, "4p": -30.221208, "4s": -34.525628, "5d": -2.819853, "5p": -5.547203, "5s": -7.139137, "6p": -0.634674, "6s": -1.05135, "7s": -0.113732}, "Atomic radius": 2.15, "Atomic radius calculated": "no data", "Boiling point": "2010 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "5000 kg m-3", "Electrical resistivity": "100 10-8 Ω m", "Electronic structure": "[Rn].7s2", "Ionic radii": {"2": 1.62}, "Liquid range": "1037 K", "Melting point": "973 K", "Mendeleev no": 13, "Mineral hardness": "no data", "Molar volume": "41.09 cm3", "Name": "Radium", "Oxidation states": [2], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VIII": {"": {"crystal_radius": 1.62, "ionic_radius": 1.48}}, "XII": {"": {"crystal_radius": 1.84, "ionic_radius": 1.7}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "19 W m-1 K-1", "Van der waals radius": 2.83, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 0.9, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Ra-223": 1210.3}, "Metallic radius": 2.293, "iupac_ordering": 12, "IUPAC ordering": 12, "Ground level": "1S0", "Ionization energies": [5.2784239, 10.14718, 31.0, 41.0, 52.9, 64.0, 82.0, 97.0, 124.0, 140.0, 204.9, 227.0, 250.0, 274.0, 299.0, 324.0, 356.0, 382.0, 409.0, 435.0, 570.0, 600.0, 630.0, 660.0, 740.0, 770.0, 860.0, 900.0, 970.0, 1040.0, 1110.0, 1180.0, 1250.0, 1320.0, 1390.0, 1460.0, 1530.0, 1610.0, 1680.0, 1750.0, 1820.0, 1880.0, 2208.0, 2271.0, 2338.0, 2409.0, 2477.0, 2544.0, 2662.0, 2731.0, 2806.0, 2876.0, 3155.0, 3224.0, 3298.0, 3368.0, 3682.0, 3762.0, 3959.0, 4040.0, 6565.0, 6718.0, 6881.0, 7056.0, 7222.0, 7380.0, 7720.0, 7890.0, 8080.0, 8250.0, 8730.0, 8880.0, 9040.0, 9200.0, 10190.0, 10360.0, 10720.0, 10890.0, 22900.0, 23300.0, 23750.0, 24160.0, 27830.0, 28370.0, 29050.0, 29479.8, 116848.7, 118931.3], "Electron affinity": 0.1}, "Rb": {"Atomic mass": 85.4678, "Atomic no": 37, "Atomic orbitals": {"1s": -540.957115, "2p": -64.784678, "2s": -71.291202, "3d": -3.915508, "3p": -8.165416, "3s": -10.513861, "4p": -0.59217, "4s": -1.135051, "5s": -0.085375}, "Atomic radius": 2.35, "Atomic radius calculated": 2.65, "Boiling point": "961 K", "Brinell hardness": "0.216 MN m-2", "Bulk modulus": "2.5 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [1], "Critical temperature": "2093 K", "Density of solid": "1532 kg m-3", "Electrical resistivity": "13.3 10-8 Ω m", "Electronic structure": "[Kr].5s1", "ICSD oxidation states": [1], "Ionic radii": {"1": 1.66}, "Liquid range": "648.54 K", "Melting point": "312.46 K", "Mendeleev no": 9, "Mineral hardness": "0.3", "Molar volume": "55.76 cm3", "Name": "Rubidium", "Oxidation states": [1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.66, "ionic_radius": 1.52}}, "VII": {"": {"crystal_radius": 1.7, "ionic_radius": 1.56}}, "VIII": {"": {"crystal_radius": 1.75, "ionic_radius": 1.61}}, "IX": {"": {"crystal_radius": 1.77, "ionic_radius": 1.63}}, "X": {"": {"crystal_radius": 1.8, "ionic_radius": 1.66}}, "XI": {"": {"crystal_radius": 1.83, "ionic_radius": 1.69}}, "XII": {"": {"crystal_radius": 1.86, "ionic_radius": 1.72}}, "XIV": {"": {"crystal_radius": 1.97, "ionic_radius": 1.83}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "58 W m-1 K-1", "Van der waals radius": 3.03, "Velocity of sound": "1300 m s-1", "Vickers hardness": "no data MN m-2", "X": 0.82, "Youngs modulus": "2.4 GPa", "Metallic radius": 2.537, "iupac_ordering": 8, "IUPAC ordering": 8, "Ground level": "2S1/2", "Ionization energies": [4.1771281, 27.28954, 39.247, 52.2, 68.44, 82.9, 98.67, 132.79, 150.628, 277.12, 313.1, 356.0, 400.0, 443.0, 502.0, 550.0, 601.0, 654.0, 706.0, 857.0, 905.3, 958.9, 1024.0, 1080.0, 1125.0, 1242.5, 1294.57, 3133.3, 3281.0, 3443.0, 3600.0, 3815.0, 3988.0, 4214.0, 4356.865, 18305.884, 18965.516], "Electron affinity": 0.48591621}, "Re": {"Atomic mass": 186.207, "Atomic no": 75, "Atomic orbitals": {"1s": -2407.665572, "2p": -380.982869, "2s": -397.087707, "3d": -69.57676, "3p": -83.634578, "3s": -91.149193, "4d": -9.516816, "4f": -1.92508, "4p": -15.295495, "4s": -18.454325, "5d": -0.258639, "5p": -1.631227, "5s": -2.567348, "6s": -0.186859}, "Atomic radius": 1.35, "Atomic radius calculated": 1.88, "Boiling point": "5869 K", "Brinell hardness": "1320 MN m-2", "Bulk modulus": "370 GPa", "Coefficient of linear thermal expansion": "6.2 x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "21020 kg m-3", "Electrical resistivity": "18 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d5.6s2", "ICSD oxidation states": [3, 4, 5, 6, 7], "Ionic radii": {"4": 0.77, "5": 0.72, "6": 0.69, "7": 0.67}, "Liquid range": "2410 K", "Melting point": "3459 K", "Mendeleev no": 58, "Mineral hardness": "7.0", "Molar volume": "8.86 cm3", "Name": "Rhenium", "Oxidation states": [-3, -1, 1, 2, 3, 4, 5, 6, 7], "Poissons ratio": "0.30", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "178 GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 0.77, "ionic_radius": 0.63}}}, "5": {"VI": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}}, "6": {"VI": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}}, "7": {"IV": {"": {"crystal_radius": 0.52, "ionic_radius": 0.38}}, "VI": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}}, "Superconduction temperature": "1.70 K", "Thermal conductivity": "48 W m-1 K-1", "Van der waals radius": 2.16, "Velocity of sound": "4700 m s-1", "Vickers hardness": "2450 MN m-2", "X": 1.9, "Youngs modulus": "463 GPa", "Metallic radius": 1.375, "iupac_ordering": 59, "IUPAC ordering": 59, "Ground level": "6S5/2", "Ionization energies": [7.83352, 16.6, 27.0, 39.1, 51.9, 67.0, 82.71, 144.4, 165.0, 187.0, 208.0, 236.0, 268.0, 291.0, 330.0, 377.0, 403.0, 429.0, 476.0, 520.0, 570.0, 620.0, 670.0, 720.0, 760.0, 810.0, 860.0, 910.0, 953.0, 1194.0, 1242.0, 1294.0, 1349.0, 1402.0, 1454.0, 1530.0, 1583.0, 1641.0, 1696.0, 1912.0, 1966.0, 2025.0, 2080.0, 2240.0, 2302.0, 2450.0, 2514.5, 4214.0, 4335.0, 4468.0, 4609.0, 4745.0, 4877.0, 5099.0, 5236.0, 5388.0, 5528.0, 5919.0, 6042.0, 6176.0, 6300.0, 6810.0, 6952.0, 7230.0, 7366.0, 16080.0, 16410.0, 16780.0, 17120.0, 19000.0, 19420.0, 19950.0, 20297.4, 81556.9, 83162.3], "Electron affinity": 0.06039663}, "Rh": {"Atomic mass": 102.9055, "Atomic no": 45, "Atomic orbitals": {"1s": -821.136773, "2p": -108.357665, "2s": -116.80695, "3d": -11.21725, "3p": -17.415299, "3s": -20.765603, "4d": -0.239422, "4p": -1.806456, "4s": -2.825505, "5s": -0.154624}, "Atomic radius": 1.35, "Atomic radius calculated": 1.73, "Boiling point": "3968 K", "Brinell hardness": "1100 MN m-2", "Bulk modulus": "380 GPa", "Coefficient of linear thermal expansion": "8.2 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "12450 kg m-3", "Electrical resistivity": "4.3 10-8 Ω m", "Electronic structure": "[Kr].4d8.5s1", "ICSD oxidation states": [3, 4], "Ionic radii": {"3": 0.805, "4": 0.74, "5": 0.69}, "Liquid range": "1731 K", "Melting point": "2237 K", "Mendeleev no": 65, "Mineral hardness": "6.0", "Molar volume": "8.28 cm3", "Name": "Rhodium", "Oxidation states": [-1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.26", "Reflectivity": "84 %", "Refractive index": "no data", "Rigidity modulus": "150 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.805, "ionic_radius": 0.665}}}, "4": {"VI": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}, "5": {"VI": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "150 W m-1 K-1", "Van der waals radius": 2.1, "Velocity of sound": "4700 m s-1", "Vickers hardness": "1246 MN m-2", "X": 2.28, "Youngs modulus": "275 GPa", "Metallic radius": 1.345, "iupac_ordering": 66, "IUPAC ordering": 66, "Ground level": "4F9/2", "Ionization energies": [7.4589, 18.08, 31.06, 42.0, 63.0, 80.0, 97.0, 115.1, 135.0, 207.51, 228.0, 252.1, 277.0, 306.0, 331.58, 389.3, 415.97, 739.0, 794.0, 857.0, 921.0, 984.0, 1061.0, 1131.0, 1202.0, 1274.0, 1344.0, 1544.0, 1604.9, 1677.6, 1763.0, 1851.0, 1903.0, 2063.0, 2129.22, 5018.0, 5203.0, 5406.0, 5600.0, 5940.0, 6161.0, 6444.0, 6623.262, 27486.983, 28311.965], "Electron affinity": 1.142892}, "Rn": {"Atomic mass": 220.0, "Atomic no": 86, "Atomic orbitals": {"1s": -3204.756288, "2p": -527.533025, "2s": -546.57796, "3d": -106.945006, "3p": -124.172862, "3s": -133.369144, "4d": -19.449994, "4f": -8.953318, "4p": -27.108985, "4s": -31.230804, "5d": -1.911329, "5p": -4.408702, "5s": -5.889683, "6p": -0.29318, "6s": -0.62657}, "Atomic radius": "no data", "Atomic radius calculated": 1.2, "Boiling point": "211.3 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Critical temperature": "377 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2.6p6", "Liquid range": "9.3 K", "Max oxidation state": 0.0, "Melting point": "202 K", "Mendeleev no": 6, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "50.50 cm3", "Name": "Radon", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.00361 W m-1 K-1", "Van der waals radius": 2.2, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.2, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 0, "IUPAC ordering": 0, "Ground level": "1S0", "Ionization energies": [10.7485, 21.4, 29.4, 36.9, 52.9, 64.0, 88.0, 102.0, 154.0, 173.9, 195.0, 218.0, 240.0, 264.0, 293.0, 317.0, 342.0, 367.0, 488.0, 520.0, 550.0, 580.0, 640.0, 680.0, 760.0, 800.0, 850.0, 920.0, 980.0, 1050.0, 1110.0, 1180.0, 1250.0, 1310.0, 1390.0, 1460.0, 1520.0, 1590.0, 1660.0, 1720.0, 2033.0, 2094.0, 2158.0, 2227.0, 2293.0, 2357.0, 2467.0, 2535.0, 2606.0, 2674.0, 2944.0, 3010.0, 3082.0, 3149.0, 3433.0, 3510.0, 3699.0, 3777.0, 6169.0, 6318.0, 6476.0, 6646.0, 6807.0, 6964.0, 7283.0, 7450.0, 7630.0, 7800.0, 8260.0, 8410.0, 8570.0, 8710.0, 9610.0, 9780.0, 10120.0, 10290.0, 21770.0, 22160.0, 22600.0, 22990.0, 26310.0, 26830.0, 27490.0, 27903.1, 110842.0, 112843.7], "Electron affinity": -0.72}, "Ru": {"Atomic mass": 101.07, "Atomic no": 44, "Atomic orbitals": {"1s": -782.918621, "2p": -102.333649, "2s": -110.536054, "3d": -10.195668, "3p": -16.145217, "3s": -19.366692, "4d": -0.210375, "4p": -1.667549, "4s": -2.628363, "5s": -0.152834}, "Atomic radius": 1.3, "Atomic radius calculated": 1.78, "Boiling point": "4423 K", "Brinell hardness": "2160 MN m-2", "Bulk modulus": "220 GPa", "Coefficient of linear thermal expansion": "6.4 x10-6K-1", "Common oxidation states": [3, 4], "Critical temperature": "no data K", "Density of solid": "12370 kg m-3", "Electrical resistivity": "7.1 10-8 Ω m", "Electronic structure": "[Kr].4d7.5s1", "ICSD oxidation states": [2, 3, 4, 5, 6], "Ionic radii": {"3": 0.82, "4": 0.76, "5": 0.705, "7": 0.52, "8": 0.5}, "Liquid range": "1816 K", "Melting point": "2607 K", "Mendeleev no": 62, "Mineral hardness": "6.5", "Molar volume": "8.17 cm3", "Name": "Ruthenium", "Oxidation states": [-2, 1, 2, 3, 4, 5, 6, 7, 8], "Poissons ratio": "0.30", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "173 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}}, "4": {"VI": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}}, "5": {"VI": {"": {"crystal_radius": 0.705, "ionic_radius": 0.565}}}, "7": {"IV": {"": {"crystal_radius": 0.52, "ionic_radius": 0.38}}}, "8": {"IV": {"": {"crystal_radius": 0.5, "ionic_radius": 0.36}}}}, "Superconduction temperature": "0.49 K", "Thermal conductivity": "120 W m-1 K-1", "Van der waals radius": 2.13, "Velocity of sound": "5970 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.2, "Youngs modulus": "447 GPa", "Metallic radius": 1.339, "iupac_ordering": 63, "IUPAC ordering": 63, "Ground level": "5F5", "Ionization energies": [7.3605, 16.76, 28.47, 45.0, 59.0, 76.0, 93.0, 110.0, 178.41, 198.0, 219.9, 245.0, 271.0, 295.9, 348.0, 376.25, 670.0, 723.0, 784.0, 845.0, 905.0, 981.0, 1048.0, 1115.0, 1187.0, 1253.0, 1447.0, 1506.7, 1577.0, 1659.0, 1743.0, 1794.0, 1949.0, 2013.04, 4758.0, 4939.0, 5136.0, 5330.0, 5647.0, 5861.0, 6137.0, 6311.721, 26229.895, 27033.502], "Electron affinity": 1.0463825}, "S": {"Atomic mass": 32.065, "Atomic no": 16, "Atomic orbitals": {"1s": -87.789937, "2p": -5.751257, "2s": -7.69994, "3p": -0.261676, "3s": -0.630912}, "Atomic radius": 1.0, "Atomic radius calculated": 0.88, "Boiling point": "717.87 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "7.7 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-2, 2, 4, 6], "Critical temperature": "1314 K", "Density of solid": "1960 kg m-3", "Electrical resistivity": "> 102310-8 Ω m", "Electronic structure": "[Ne].3s2.3p4", "ICSD oxidation states": [-1, 2, 4, -2, 6], "Ionic radii": {"-2": 1.7, "4": 0.51, "6": 0.43}, "Liquid range": "329.51 K", "Melting point": "388.36 K", "Mendeleev no": 94, "Mineral hardness": "2.0", "Molar volume": "15.53 cm3", "Name": "Sulfur", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.001111", "Rigidity modulus": "no data GPa", "Shannon radii": {"-2": {"VI": {"": {"crystal_radius": 1.7, "ionic_radius": 1.84}}}, "4": {"VI": {"": {"crystal_radius": 0.51, "ionic_radius": 0.37}}}, "6": {"IV": {"": {"crystal_radius": 0.26, "ionic_radius": 0.12}}, "VI": {"": {"crystal_radius": 0.43, "ionic_radius": 0.29}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.205 W m-1 K-1", "Van der waals radius": 1.8, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.58, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"S-33": -67.8, "S-35": 47.1}, "Metallic radius": "no data", "iupac_ordering": 96, "IUPAC ordering": 96, "Ground level": "3P2", "Ionization energies": [10.36001, 23.33788, 34.86, 47.222, 72.5945, 88.0529, 280.954, 328.794, 379.84, 447.7, 504.55, 564.41, 651.96, 706.994, 3223.7807, 3494.1879], "Electron affinity": 2.077104512}, "Sb": {"Atomic mass": 121.76, "Atomic no": 51, "Atomic orbitals": {"1s": -1070.823495, "2p": -149.214271, "2s": -159.171745, "3d": -19.239895, "3p": -26.956184, "3s": -31.098242, "4d": -1.297338, "4p": -3.646579, "4s": -5.04964, "5p": -0.185623, "5s": -0.445605}, "Atomic radius": 1.45, "Atomic radius calculated": 1.33, "Boiling point": "1860 K", "Brinell hardness": "294 MN m-2", "Bulk modulus": "42 GPa", "Coefficient of linear thermal expansion": "11 x10-6K-1", "Common oxidation states": [-3, 3, 5], "Critical temperature": "no data K", "Density of solid": "6697 kg m-3", "Electrical resistivity": "40 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s2.5p3", "ICSD oxidation states": [-2, 3, 5, -1, -3], "Ionic radii": {"3": 0.9, "5": 0.76}, "Liquid range": "956.22 K", "Melting point": "903.78 K", "Mendeleev no": 88, "Mineral hardness": "3.0", "Molar volume": "18.19 cm3", "Name": "Antimony", "Oxidation states": [-3, 3, 5], "Poissons ratio": "no data", "Reflectivity": "55 %", "Refractive index": "no data", "Rigidity modulus": "20 GPa", "Shannon radii": {"3": {"IVPY": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "V": {"": {"crystal_radius": 0.94, "ionic_radius": 0.8}}, "VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}}, "5": {"VI": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "24 W m-1 K-1", "Van der waals radius": 2.06, "Velocity of sound": "3420 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.05, "Youngs modulus": "55 GPa", "NMR Quadrupole Moment": {"Sb-121": -543.11, "Sb-123": -692.14}, "Metallic radius": 1.61, "iupac_ordering": 88, "IUPAC ordering": 88, "Ground level": "4S\u00b03/2", "Ionization energies": [8.608389, 16.626, 25.3235, 43.804, 55.0, 99.51, 117.0, 139.0, 162.0, 185.0, 214.0, 238.0, 265.0, 292.0, 317.0, 420.0, 447.0, 479.0, 510.0, 552.0, 584.0, 657.0, 693.26, 1214.0, 1285.0, 1360.0, 1441.0, 1518.0, 1606.0, 1698.0, 1781.0, 1869.0, 1954.0, 2190.0, 2266.0, 2349.0, 2428.0, 2567.0, 2654.0, 2815.0, 2900.0, 6714.0, 6929.0, 7167.0, 7390.0, 7887.0, 8140.0, 8455.0, 8669.48, 35710.028, 36668.05], "Electron affinity": 1.04740119}, "Sc": {"Atomic mass": 44.955912, "Atomic no": 21, "Atomic orbitals": {"1s": -160.184109, "2p": -14.240006, "2s": -17.206464, "3d": -0.13108, "3p": -1.233165, "3s": -1.988378, "4s": -0.156478}, "Atomic radius": 1.6, "Atomic radius calculated": 1.84, "Boiling point": "3103 K", "Brinell hardness": "750 MN m-2", "Bulk modulus": "57 GPa", "Coefficient of linear thermal expansion": "10.2 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "2985 kg m-3", "Electrical resistivity": "about 55 10-8 Ω m", "Electronic structure": "[Ar].3d1.4s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"3": 0.885}, "Liquid range": "1289 K", "Melting point": "1814 K", "Mendeleev no": 19, "Mineral hardness": "no data", "Molar volume": "15.00 cm3", "Name": "Scandium", "Oxidation states": [1, 2, 3], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "29 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.885, "ionic_radius": 0.745}}, "VIII": {"": {"crystal_radius": 1.01, "ionic_radius": 0.87}}}}, "Superconduction temperature": "0.05 (under pressure)K", "Thermal conductivity": "16 W m-1 K-1", "Van der waals radius": 2.15, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.36, "Youngs modulus": "74 GPa", "NMR Quadrupole Moment": {"Sc-45": -220.2}, "Metallic radius": 1.641, "iupac_ordering": 49, "IUPAC ordering": 49, "Ground level": "2D3/2", "Ionization energies": [6.56149, 12.79977, 24.756839, 73.4894, 91.95, 110.68, 137.99, 158.08, 180.03, 225.18, 249.798, 687.36, 757.7, 833.2, 926.5, 1008.6, 1093.5, 1213.1, 1287.957, 5674.9037, 6033.7542], "Electron affinity": 0.1882}, "Se": {"Atomic mass": 78.96, "Atomic no": 34, "Atomic orbitals": {"1s": -451.300258, "2p": -51.514388, "2s": -57.311948, "3d": -2.011392, "3p": -5.553517, "3s": -7.547186, "4p": -0.245806, "4s": -0.621248}, "Atomic radius": 1.15, "Atomic radius calculated": 1.03, "Boiling point": "958 K", "Brinell hardness": "736 MN m-2", "Bulk modulus": "8.3 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-2, 2, 4, 6], "Critical temperature": "1766 K", "Density of solid": "4819 kg m-3", "Electrical resistivity": "high 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s2.4p4", "ICSD oxidation states": [-1, 4, -2, 6], "Ionic radii": {"-2": 1.84, "4": 0.64, "6": 0.56}, "Liquid range": "464 K", "Melting point": "494 K", "Mendeleev no": 93, "Mineral hardness": "2.0", "Molar volume": "16.42 cm3", "Name": "Selenium", "Oxidation states": [-2, 2, 4, 6], "Poissons ratio": "0.33", "Reflectivity": "no data %", "Refractive index": "1.000895", "Rigidity modulus": "3.7 GPa", "Shannon radii": {"-2": {"VI": {"": {"crystal_radius": 1.84, "ionic_radius": 1.98}}}, "4": {"VI": {"": {"crystal_radius": 0.64, "ionic_radius": 0.5}}}, "6": {"IV": {"": {"crystal_radius": 0.42, "ionic_radius": 0.28}}, "VI": {"": {"crystal_radius": 0.56, "ionic_radius": 0.42}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.52 W m-1 K-1", "Van der waals radius": 1.9, "Velocity of sound": "3350 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.55, "Youngs modulus": "10 GPa", "Metallic radius": "no data", "iupac_ordering": 95, "IUPAC ordering": 95, "Ground level": "3P2", "Ionization energies": [9.752392, 21.196, 31.697, 42.947, 68.3, 81.83, 155.327, 184.0, 219.0, 255.0, 291.0, 342.9, 383.0, 426.0, 473.0, 517.0, 650.5, 693.4, 739.8, 798.0, 845.8, 887.0, 989.6, 1036.36, 2540.7, 2674.0, 2820.0, 2964.0, 3146.0, 3301.8, 3507.0, 3636.526, 15367.491, 15968.084], "Electron affinity": 2.020604712}, "Si": {"Atomic mass": 28.0855, "Atomic no": 14, "Atomic orbitals": {"1s": -65.184426, "2p": -3.514938, "2s": -5.075056, "3p": -0.153293, "3s": -0.398139}, "Atomic radius": 1.1, "Atomic radius calculated": 1.11, "Boiling point": "3173 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "100 GPa", "Coefficient of linear thermal expansion": "2.6 x10-6K-1", "Common oxidation states": [-4, 4], "Critical temperature": "no data K", "Density of solid": "2330 kg m-3", "Electrical resistivity": "about 100000 10-8 Ω m", "Electronic structure": "[Ne].3s2.3p2", "ICSD oxidation states": [-4, 4], "Ionic radii": {"4": 0.54}, "Liquid range": "1486 K", "Melting point": "1687 K", "Mendeleev no": 85, "Mineral hardness": "6.5", "Molar volume": "12.06 cm3", "Name": "Silicon", "Oxidation states": [-4, -3, -2, -1, 1, 2, 3, 4], "Poissons ratio": "no data", "Reflectivity": "28 %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"4": {"IV": {"": {"crystal_radius": 0.4, "ionic_radius": 0.26}}, "VI": {"": {"crystal_radius": 0.54, "ionic_radius": 0.4}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "150 W m-1 K-1", "Van der waals radius": 2.1, "Velocity of sound": "2200 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.9, "Youngs modulus": "47 GPa", "Metallic radius": "no data", "iupac_ordering": 85, "IUPAC ordering": 85, "Ground level": "3P0", "Ionization energies": [8.15168, 16.34585, 33.493, 45.14179, 166.767, 205.279, 246.57, 303.59, 351.28, 401.38, 476.273, 523.415, 2437.65815, 2673.17755], "Electron affinity": 1.38952128}, "Sm": {"Atomic mass": 150.36, "Atomic no": 62, "Atomic orbitals": {"1s": -1617.183426, "2p": -242.729726, "2s": -255.498846, "3d": -39.528656, "3p": -50.08426, "3s": -55.731133, "4d": -4.814978, "4f": -0.21776, "4p": -8.672685, "4s": -10.844667, "5p": -0.835987, "5s": -1.408552, "6s": -0.128259}, "Atomic radius": 1.85, "Atomic radius calculated": 2.38, "Boiling point": "2076 K", "Brinell hardness": "441 MN m-2", "Bulk modulus": "38 GPa", "Coefficient of linear thermal expansion": "12.7 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "7353 kg m-3", "Electrical resistivity": "94 10-8 Ω m", "Electronic structure": "[Xe].4f6.6s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 1.36, "3": 1.0979999999999999}, "Liquid range": "731 K", "Melting point": "1345 K", "Mendeleev no": 28, "Mineral hardness": "no data", "Molar volume": "19.98 cm3", "Name": "Samarium", "Oxidation states": [2, 3], "Poissons ratio": "0.27", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "20 GPa", "Shannon radii": {"2": {"VII": {"": {"crystal_radius": 1.36, "ionic_radius": 1.22}}, "VIII": {"": {"crystal_radius": 1.41, "ionic_radius": 1.27}}, "IX": {"": {"crystal_radius": 1.46, "ionic_radius": 1.32}}}, "3": {"VI": {"": {"crystal_radius": 1.098, "ionic_radius": 0.958}}, "VII": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "VIII": {"": {"crystal_radius": 1.219, "ionic_radius": 1.079}}, "IX": {"": {"crystal_radius": 1.272, "ionic_radius": 1.132}}, "XII": {"": {"crystal_radius": 1.38, "ionic_radius": 1.24}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "13 W m-1 K-1", "Van der waals radius": 2.36, "Velocity of sound": "2130 m s-1", "Vickers hardness": "412 MN m-2", "X": 1.17, "Youngs modulus": "50 GPa", "Metallic radius": 1.804, "iupac_ordering": 42, "IUPAC ordering": 42, "Ground level": "7F0", "Ionization energies": [5.64371, 11.078, 23.55, 41.64, 62.7, 87.0, 103.0, 118.0, 141.0, 158.0, 179.0, 208.0, 237.0, 257.0, 276.0, 306.5, 474.0, 506.0, 543.0, 581.0, 617.0, 658.0, 702.0, 742.0, 782.0, 822.0, 976.0, 1016.0, 1060.0, 1103.0, 1180.0, 1226.0, 1332.0, 1381.56, 2371.0, 2466.0, 2569.0, 2676.0, 2782.0, 2887.0, 3028.0, 3137.0, 3253.0, 3363.0, 3669.0, 3766.0, 3873.0, 3971.0, 4227.0, 4337.0, 4548.0, 4655.0, 10494.0, 10762.0, 11060.0, 11337.0, 12264.0, 12588.0, 12992.0, 13262.85, 53986.12, 55214.23], "Electron affinity": 0.162}, "Sn": {"Atomic mass": 118.71, "Atomic no": 50, "Atomic orbitals": {"1s": -1026.762169, "2p": -141.821093, "2s": -151.523991, "3d": -17.657276, "3p": -25.117913, "3s": -29.125969, "4d": -1.004952, "4p": -3.211998, "4s": -4.546335, "5p": -0.14445, "5s": -0.369349}, "Atomic radius": 1.45, "Atomic radius calculated": 1.45, "Boiling point": "2875 K", "Brinell hardness": "51 MN m-2", "Bulk modulus": "58 GPa", "Coefficient of linear thermal expansion": "22 x10-6K-1", "Common oxidation states": [-4, 2, 4], "Critical temperature": "no data K", "Density of solid": "7310 kg m-3", "Electrical resistivity": "11.5 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s2.5p2", "ICSD oxidation states": [2, 3, 4], "Ionic radii": {"4": 0.83}, "Liquid range": "2369.92 K", "Melting point": "505.08 K", "Mendeleev no": 83, "Mineral hardness": "1.5", "Molar volume": "16.29 cm3", "Name": "Tin", "Oxidation states": [-4, 2, 4], "Poissons ratio": "0.36", "Reflectivity": "54 %", "Refractive index": "no data", "Rigidity modulus": "18 GPa", "Shannon radii": {"4": {"IV": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}, "V": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}, "VI": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}, "VII": {"": {"crystal_radius": 0.89, "ionic_radius": 0.75}}, "VIII": {"": {"crystal_radius": 0.95, "ionic_radius": 0.81}}}}, "Superconduction temperature": "3.72 K", "Thermal conductivity": "67 W m-1 K-1", "Van der waals radius": 2.17, "Velocity of sound": "2500 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.96, "Youngs modulus": "50 GPa", "NMR Quadrupole Moment": {"Sn-119": -132.1}, "Metallic radius": 1.58, "iupac_ordering": 83, "IUPAC ordering": 83, "Ground level": "3P0", "Ionization energies": [7.343918, 14.63307, 30.506, 40.74, 77.03, 94.0, 112.9, 135.0, 156.0, 184.0, 208.0, 232.0, 258.0, 282.0, 379.0, 407.0, 437.0, 466.0, 506.0, 537.0, 608.0, 642.35, 1127.0, 1195.0, 1269.0, 1347.0, 1421.0, 1508.0, 1596.0, 1676.0, 1763.0, 1844.0, 2074.0, 2142.1, 2227.0, 2326.0, 2443.0, 2499.0, 2687.0, 2762.49, 6421.0, 6631.0, 6859.0, 7080.0, 7531.0, 7790.0, 8103.0, 8306.95, 34257.143, 35192.39], "Electron affinity": 1.1120702}, "Sr": {"Atomic mass": 87.62, "Atomic no": 38, "Atomic orbitals": {"1s": -572.870169, "2p": -69.745941, "2s": -76.491823, "3d": -4.813498, "3p": -9.301863, "3s": -11.771585, "4p": -0.844489, "4s": -1.455317, "5s": -0.131793}, "Atomic radius": 2.0, "Atomic radius calculated": 2.19, "Boiling point": "1655 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "22.5 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "2630 kg m-3", "Electrical resistivity": "13.5 10-8 Ω m", "Electronic structure": "[Kr].5s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 1.32}, "Liquid range": "605 K", "Melting point": "1050 K", "Mendeleev no": 15, "Mineral hardness": "1.5", "Molar volume": "33.94 cm3", "Name": "Strontium", "Oxidation states": [2], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "6.1 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.32, "ionic_radius": 1.18}}, "VII": {"": {"crystal_radius": 1.35, "ionic_radius": 1.21}}, "VIII": {"": {"crystal_radius": 1.4, "ionic_radius": 1.26}}, "IX": {"": {"crystal_radius": 1.45, "ionic_radius": 1.31}}, "X": {"": {"crystal_radius": 1.5, "ionic_radius": 1.36}}, "XII": {"": {"crystal_radius": 1.58, "ionic_radius": 1.44}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "35 W m-1 K-1", "Van der waals radius": 2.49, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 0.95, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Sr-87": 305.2}, "Metallic radius": 2.151, "iupac_ordering": 14, "IUPAC ordering": 14, "Ground level": "1S0", "Ionization energies": [5.69486745, 11.0302765, 42.88353, 56.28, 70.7, 88.0, 104.0, 121.21, 158.33, 177.3, 324.07, 362.0, 408.0, 454.0, 499.0, 562.0, 612.0, 665.0, 722.0, 774.0, 932.0, 982.1, 1038.0, 1105.0, 1165.0, 1211.0, 1333.4, 1387.19, 3344.7, 3497.0, 3664.0, 3830.0, 4053.0, 4232.0, 4465.0, 4612.397, 19345.588, 20025.233], "Electron affinity": 0.052066}, "Ta": {"Atomic mass": 180.94788, "Atomic no": 73, "Atomic orbitals": {"1s": -2275.371387, "2p": -357.248334, "2s": -372.828724, "3d": -63.942521, "3p": -77.440942, "3s": -84.658467, "4d": -8.265848, "4f": -1.199347, "4p": -13.71981, "4s": -16.713337, "5d": -0.182464, "5p": -1.37653, "5s": -2.223807, "6s": -0.174814}, "Atomic radius": 1.45, "Atomic radius calculated": 2.0, "Boiling point": "5731 K", "Brinell hardness": "800 MN m-2", "Bulk modulus": "200 GPa", "Coefficient of linear thermal expansion": "6.3 x10-6K-1", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "16650 kg m-3", "Electrical resistivity": "13.5 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d3.6s2", "ICSD oxidation states": [3, 4, 5], "Ionic radii": {"3": 0.86, "4": 0.82, "5": 0.78}, "Liquid range": "2441 K", "Melting point": "3290 K", "Mendeleev no": 52, "Mineral hardness": "6.5", "Molar volume": "10.85 cm3", "Name": "Tantalum", "Oxidation states": [-1, 2, 3, 4, 5], "Poissons ratio": "0.34", "Reflectivity": "78 %", "Refractive index": "no data", "Rigidity modulus": "69 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}}, "4": {"VI": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}}, "5": {"VI": {"": {"crystal_radius": 0.78, "ionic_radius": 0.64}}, "VII": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}, "VIII": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}}}, "Superconduction temperature": "4.47 K", "Thermal conductivity": "57 W m-1 K-1", "Van der waals radius": 2.22, "Velocity of sound": "3400 m s-1", "Vickers hardness": "873 MN m-2", "X": 1.5, "Youngs modulus": "186 GPa", "Metallic radius": 1.47, "iupac_ordering": 53, "IUPAC ordering": 53, "Ground level": "4F3/2", "Ionization energies": [7.549571, 16.2, 23.1, 35.0, 48.272, 94.01, 119.0, 139.0, 159.0, 180.0, 213.0, 235.0, 262.0, 304.0, 338.0, 363.0, 396.0, 439.0, 482.0, 530.0, 570.0, 610.0, 660.0, 700.0, 750.0, 790.0, 832.0, 1064.0, 1110.0, 1160.0, 1211.0, 1262.0, 1313.0, 1382.0, 1434.0, 1490.0, 1542.0, 1748.0, 1799.0, 1857.0, 1910.0, 2053.0, 2113.0, 2254.0, 2314.7, 3898.7, 4014.0, 4143.0, 4278.0, 4410.0, 4537.0, 4745.0, 4877.0, 5024.0, 5159.0, 5537.0, 5655.0, 5785.0, 5907.0, 6364.0, 6502.0, 6769.0, 6900.0, 15137.0, 15461.0, 15820.0, 16150.0, 17840.0, 18250.0, 18760.0, 19088.51, 76852.03, 78394.7], "Electron affinity": 0.32312}, "Tb": {"Atomic mass": 158.92535, "Atomic no": 65, "Atomic orbitals": {"1s": -1785.331942, "2p": -271.590585, "2s": -285.121013, "3d": -45.443863, "3p": -56.785113, "3s": -62.851563, "4d": -5.467662, "4f": -0.256311, "4p": -9.735637, "4s": -12.120486, "5p": -0.88723, "5s": -1.513669, "6s": -0.131677}, "Atomic radius": 1.75, "Atomic radius calculated": 2.25, "Boiling point": "3503 K", "Brinell hardness": "677 MN m-2", "Bulk modulus": "38.7 GPa", "Coefficient of linear thermal expansion": "10.3 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "8219 kg m-3", "Electrical resistivity": "115 10-8 Ω m", "Electronic structure": "[Xe].4f9.6s2", "ICSD oxidation states": [3, 4], "Ionic radii": {"3": 1.063, "4": 0.9}, "Liquid range": "1874 K", "Melting point": "1629 K", "Mendeleev no": 26, "Mineral hardness": "no data", "Molar volume": "19.30 cm3", "Name": "Terbium", "Oxidation states": [1, 3, 4], "Poissons ratio": "0.26", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "22 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.063, "ionic_radius": 0.923}}, "VII": {"": {"crystal_radius": 1.12, "ionic_radius": 0.98}}, "VIII": {"": {"crystal_radius": 1.18, "ionic_radius": 1.04}}, "IX": {"": {"crystal_radius": 1.235, "ionic_radius": 1.095}}}, "4": {"VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "VIII": {"": {"crystal_radius": 1.02, "ionic_radius": 0.88}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "11 W m-1 K-1", "Van der waals radius": 2.33, "Velocity of sound": "2620 m s-1", "Vickers hardness": "863 MN m-2", "X": 1.1, "Youngs modulus": "56 GPa", "Metallic radius": 1.781, "iupac_ordering": 39, "IUPAC ordering": 39, "Ground level": "6H\u00b015/2", "Ionization energies": [5.8638, 11.513, 21.82, 39.33, 66.5, 90.0, 108.0, 125.0, 143.0, 168.0, 186.0, 216.0, 250.0, 273.0, 294.0, 325.0, 358.0, 393.0, 426.6, 613.0, 651.0, 690.0, 732.0, 772.0, 816.0, 866.0, 909.0, 954.0, 997.0, 1165.0, 1208.0, 1256.0, 1301.0, 1393.0, 1443.0, 1559.0, 1610.4, 2750.0, 2852.0, 2961.0, 3078.0, 3189.0, 3300.0, 3458.0, 3573.0, 3698.0, 3814.0, 4139.0, 4242.0, 4355.0, 4460.0, 4760.0, 4877.0, 5103.0, 5217.0, 11673.0, 11957.0, 12272.0, 12563.0, 13658.0, 14003.0, 14434.0, 14721.02, 59739.3, 61049.65], "Electron affinity": 0.131318}, "Tc": {"Atomic mass": 98.0, "Atomic no": 43, "Atomic orbitals": {"1s": -745.742024, "2p": -96.61021, "2s": -104.567508, "3d": -9.33986, "3p": -15.041738, "3s": -18.135303, "4d": -0.270262, "4p": -1.64323, "4s": -2.550712, "5s": -0.183636}, "Atomic radius": 1.35, "Atomic radius calculated": 1.83, "Boiling point": "4538 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [4, 7], "Critical temperature": "no data K", "Density of solid": "11500 kg m-3", "Electrical resistivity": "about 22 10-8 Ω m", "Electronic structure": "[Kr].4d5.5s2", "Ionic radii": {"4": 0.785, "5": 0.74, "7": 0.7}, "Liquid range": "2108 K", "Melting point": "2430 K", "Mendeleev no": 59, "Mineral hardness": "no data", "Molar volume": "8.63 cm3", "Name": "Technetium", "Oxidation states": [-3, -1, 1, 2, 3, 4, 5, 6, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 0.785, "ionic_radius": 0.645}}}, "5": {"VI": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}, "7": {"IV": {"": {"crystal_radius": 0.51, "ionic_radius": 0.37}}, "VI": {"": {"crystal_radius": 0.7, "ionic_radius": 0.56}}}}, "Superconduction temperature": "7.8 K", "Thermal conductivity": "51 W m-1 K-1", "Van der waals radius": 2.16, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.9, "Youngs modulus": "no data GPa", "Metallic radius": 1.363, "iupac_ordering": 60, "IUPAC ordering": 60, "Ground level": "6S5/2", "Ionization energies": [7.11938, 15.26, 29.55, 41.0, 57.0, 72.0, 88.0, 150.0, 169.0, 189.9, 214.0, 239.0, 262.08, 311.0, 338.55, 604.0, 655.0, 713.0, 773.0, 829.0, 904.0, 968.0, 1032.0, 1102.0, 1166.0, 1354.0, 1411.6, 1479.5, 1559.0, 1638.0, 1689.0, 1838.0, 1900.28, 4505.0, 4681.0, 4874.0, 5060.0, 5361.0, 5570.0, 5838.0, 6008.391, 25004.533, 25786.99], "Electron affinity": 0.552}, "Te": {"Atomic mass": 127.6, "Atomic no": 52, "Atomic orbitals": {"1s": -1115.831819, "2p": -156.808583, "2s": -167.021776, "3d": -20.887801, "3p": -28.860685, "3s": -33.137485, "4d": -1.608381, "4p": -4.100084, "4s": -5.572846, "5p": -0.226594, "5s": -0.520997}, "Atomic radius": 1.4, "Atomic radius calculated": 1.23, "Boiling point": "1261 K", "Brinell hardness": "180 MN m-2", "Bulk modulus": "65 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-2, 2, 4, 6], "Critical temperature": "no data K", "Density of solid": "6240 kg m-3", "Electrical resistivity": "about 10000 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s2.5p4", "ICSD oxidation states": [-2, 4, -1, 6], "Ionic radii": {"-2": 2.07, "4": 1.11, "6": 0.7}, "Liquid range": "538.34 K", "Melting point": "722.66 K", "Mendeleev no": 92, "Mineral hardness": "2.25", "Molar volume": "20.46 cm3", "Name": "Tellurium", "Oxidation states": [-2, 2, 4, 5, 6], "Poissons ratio": "no data", "Reflectivity": "50 %", "Refractive index": "1.000991", "Rigidity modulus": "16 GPa", "Shannon radii": {"-2": {"VI": {"": {"crystal_radius": 2.07, "ionic_radius": 2.21}}}, "4": {"III": {"": {"crystal_radius": 0.66, "ionic_radius": 0.52}}, "IV": {"": {"crystal_radius": 0.8, "ionic_radius": 0.66}}, "VI": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}}, "6": {"IV": {"": {"crystal_radius": 0.57, "ionic_radius": 0.43}}, "VI": {"": {"crystal_radius": 0.7, "ionic_radius": 0.56}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "3 W m-1 K-1", "Van der waals radius": 2.06, "Velocity of sound": "2610 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.1, "Youngs modulus": "43 GPa", "Metallic radius": "no data", "iupac_ordering": 94, "IUPAC ordering": 94, "Ground level": "3P2", "Ionization energies": [9.009808, 18.6, 27.84, 37.4155, 59.3, 69.1, 124.2, 143.0, 167.0, 191.1, 215.0, 245.0, 272.0, 299.0, 328.0, 354.0, 461.0, 491.0, 522.0, 555.0, 599.0, 633.0, 709.0, 746.12, 1304.0, 1377.0, 1455.0, 1538.0, 1618.0, 1707.0, 1803.0, 1889.0, 1979.0, 2066.0, 2309.0, 2386.0, 2472.0, 2552.0, 2700.0, 2788.0, 2954.0, 3041.0, 7022.0, 7243.0, 7485.0, 7714.0, 8240.0, 8499.0, 8821.0, 9040.83, 37196.522, 38177.56], "Electron affinity": 1.9708757}, "Th": {"Atomic mass": 232.03806, "Atomic no": 90, "Atomic orbitals": {"1s": -3524.439052, "2p": -588.218112, "2s": -608.350958, "3d": -123.846396, "3p": -142.25581, "3s": -152.079741, "4d": -24.955184, "4f": -13.397389, "4p": -33.325252, "4s": -37.814094, "5d": -3.625729, "5p": -6.58281, "5s": -8.287057, "6d": -0.172896, "6p": -0.846921, "6s": -1.333769, "7s": -0.135872}, "Atomic radius": 1.8, "Atomic radius calculated": "no data", "Boiling point": "5093 K", "Brinell hardness": "400 MN m-2", "Bulk modulus": "54 GPa", "Coefficient of linear thermal expansion": "11.0 x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "11724 kg m-3", "Electrical resistivity": "15 10-8 Ω m", "Electronic structure": "[Rn].6d2.7s2", "ICSD oxidation states": [4], "Ionic radii": {"4": 1.08}, "Liquid range": "2978 K", "Melting point": "2115 K", "Mendeleev no": 47, "Mineral hardness": "3.0", "Molar volume": "19.80 cm3", "Name": "Thorium", "Oxidation states": [2, 3, 4], "Poissons ratio": "0.27", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "31 GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 1.08, "ionic_radius": 0.94}}, "VIII": {"": {"crystal_radius": 1.19, "ionic_radius": 1.05}}, "IX": {"": {"crystal_radius": 1.23, "ionic_radius": 1.09}}, "X": {"": {"crystal_radius": 1.27, "ionic_radius": 1.13}}, "XI": {"": {"crystal_radius": 1.32, "ionic_radius": 1.18}}, "XII": {"": {"crystal_radius": 1.35, "ionic_radius": 1.21}}}}, "Superconduction temperature": "1.38 K", "Thermal conductivity": "54 W m-1 K-1", "Van der waals radius": 2.45, "Velocity of sound": "2490 m s-1", "Vickers hardness": "350 MN m-2", "X": 1.3, "Youngs modulus": "79 GPa", "Metallic radius": 1.798, "iupac_ordering": 31, "IUPAC ordering": 31, "Ground level": "3F2", "Ionization energies": [6.3067, 12.1, 18.32, 28.648, 58.0, 69.1, 82.0, 95.0, 118.0, 133.0, 165.0, 181.0, 262.0, 285.0, 310.0, 336.0, 362.0, 389.0, 424.0, 451.0, 480.0, 508.0, 650.0, 680.0, 720.0, 750.0, 830.0, 870.0, 970.0, 1010.0, 1090.0, 1160.0, 1240.0, 1310.0, 1380.0, 1460.0, 1530.0, 1600.0, 1680.0, 1760.0, 1830.0, 1910.0, 1980.0, 2060.0, 2390.0, 2455.0, 2524.0, 2598.0, 2669.0, 2737.0, 2864.0, 2935.0, 3013.0, 3086.0, 3375.0, 3445.0, 3522.0, 3593.0, 3943.0, 4025.0, 4230.0, 4313.0, 6972.0, 7130.0, 7299.0, 7480.0, 7650.0, 7810.0, 8180.0, 8350.0, 8550.0, 8720.0, 9220.0, 9370.0, 9540.0, 9690.0, 10790.0, 10970.0, 11340.0, 11510.0, 24060.0, 24480.0, 24940.0, 25360.0, 29410.0, 29970.0, 30680.0, 31122.8, 123086.4, 125253.4], "Electron affinity": 1.17}, "Ti": {"Atomic mass": 47.867, "Atomic no": 22, "Atomic orbitals": {"1s": -177.276643, "2p": -16.285339, "2s": -19.457901, "3d": -0.17001, "3p": -1.422947, "3s": -2.258007, "4s": -0.167106}, "Atomic radius": 1.4, "Atomic radius calculated": 1.76, "Boiling point": "3560 K", "Brinell hardness": "716 MN m-2", "Bulk modulus": "110 GPa", "Coefficient of linear thermal expansion": "8.6 x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "4507 kg m-3", "Electrical resistivity": "about 40 10-8 Ω m", "Electronic structure": "[Ar].3d2.4s2", "ICSD oxidation states": [2, 3, 4], "Ionic radii": {"2": 1.0, "3": 0.81, "4": 0.745}, "Liquid range": "1619 K", "Melting point": "1941 K", "Mendeleev no": 51, "Mineral hardness": "6.0", "Molar volume": "10.64 cm3", "Name": "Titanium", "Oxidation states": [-1, 2, 3, 4], "Poissons ratio": "0.32", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "44 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.0, "ionic_radius": 0.86}}}, "3": {"VI": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}}, "4": {"IV": {"": {"crystal_radius": 0.56, "ionic_radius": 0.42}}, "V": {"": {"crystal_radius": 0.65, "ionic_radius": 0.51}}, "VI": {"": {"crystal_radius": 0.745, "ionic_radius": 0.605}}, "VIII": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}}}, "Superconduction temperature": "0.40 K", "Thermal conductivity": "22 W m-1 K-1", "Van der waals radius": 2.11, "Velocity of sound": "4140 m s-1", "Vickers hardness": "970 MN m-2", "X": 1.54, "Youngs modulus": "116 GPa", "NMR Quadrupole Moment": {"Ti-47": 302.1, "Ti-49": 247.11}, "Metallic radius": 1.462, "iupac_ordering": 52, "IUPAC ordering": 52, "Ground level": "3F2", "Ionization energies": [6.82812, 13.5755, 27.49171, 43.26717, 99.299, 119.533, 140.68, 170.5, 192.1, 215.92, 265.07, 291.5, 787.67, 864.0, 944.5, 1042.5, 1130.2, 1220.3, 1346.3, 1425.257, 6249.0226, 6625.8073], "Electron affinity": 0.075545}, "Tl": {"Atomic mass": 204.3833, "Atomic no": 81, "Atomic orbitals": {"1s": -2827.569408, "2p": -457.255971, "2s": -474.953368, "3d": -88.328299, "3p": -104.099296, "3s": -112.52218, "4d": -14.008848, "4f": -4.835747, "4p": -20.797078, "4s": -24.471512, "5d": -0.674544, "5p": -2.59873, "5s": -3.811512, "6p": -0.101507, "6s": -0.28502}, "Atomic radius": 1.9, "Atomic radius calculated": 1.56, "Boiling point": "1746 K", "Brinell hardness": "26.4 MN m-2", "Bulk modulus": "43 GPa", "Coefficient of linear thermal expansion": "29.9 x10-6K-1", "Common oxidation states": [1, 3], "Critical temperature": "no data K", "Density of solid": "11850 kg m-3", "Electrical resistivity": "15 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2.6p1", "ICSD oxidation states": [1, 3], "Ionic radii": {"1": 1.64, "3": 1.025}, "Liquid range": "1169 K", "Melting point": "577 K", "Mendeleev no": 78, "Mineral hardness": "1.2", "Molar volume": "17.22 cm3", "Name": "Thallium", "Oxidation states": [1, 3], "Poissons ratio": "0.45", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "2.8 GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.64, "ionic_radius": 1.5}}, "VIII": {"": {"crystal_radius": 1.73, "ionic_radius": 1.59}}, "XII": {"": {"crystal_radius": 1.84, "ionic_radius": 1.7}}}, "3": {"IV": {"": {"crystal_radius": 0.89, "ionic_radius": 0.75}}, "VI": {"": {"crystal_radius": 1.025, "ionic_radius": 0.885}}, "VIII": {"": {"crystal_radius": 1.12, "ionic_radius": 0.98}}}}, "Superconduction temperature": "2.38 K", "Thermal conductivity": "46 W m-1 K-1", "Van der waals radius": 1.96, "Velocity of sound": "818 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.62, "Youngs modulus": "8 GPa", "Metallic radius": 1.7, "iupac_ordering": 77, "IUPAC ordering": 77, "Ground level": "2P\u00b01/2", "Ionization energies": [6.1082873, 20.4283, 29.852, 51.14, 62.6, 80.0, 97.9, 116.0, 135.0, 158.0, 177.0, 198.0, 218.3, 306.9, 340.0, 366.0, 392.0, 439.0, 467.0, 520.0, 570.0, 600.0, 640.0, 700.0, 760.0, 820.0, 880.0, 930.0, 990.0, 1060.0, 1110.0, 1170.0, 1230.0, 1290.0, 1350.0, 1625.0, 1681.0, 1740.0, 1802.0, 1862.0, 1920.0, 2014.0, 2075.0, 2140.0, 2202.0, 2447.0, 2508.0, 2574.0, 2635.0, 2854.0, 2925.0, 3094.0, 3164.7, 5234.0, 5371.0, 5518.0, 5674.0, 5824.0, 5969.0, 6241.0, 6392.0, 6560.0, 6714.0, 7146.0, 7281.0, 7430.0, 7570.0, 8260.0, 8420.0, 8730.0, 8880.0, 19070.0, 19440.0, 19840.0, 20210.0, 22780.0, 23250.0, 23850.0, 24234.1, 96783.21, 98591.6], "Electron affinity": 0.32005319}, "Tm": {"Atomic mass": 168.93421, "Atomic no": 69, "Atomic orbitals": {"1s": -2022.471608, "2p": -312.510608, "2s": -327.05712, "3d": -53.835494, "3p": -66.239338, "3s": -72.873753, "4d": -6.350307, "4f": -0.28312, "4p": -11.187151, "4s": -13.865665, "5p": -0.950748, "5s": -1.64999, "6s": -0.135953}, "Atomic radius": 1.75, "Atomic radius calculated": 2.22, "Boiling point": "2223 K", "Brinell hardness": "471 MN m-2", "Bulk modulus": "45 GPa", "Coefficient of linear thermal expansion": "13.3 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "9321 kg m-3", "Electrical resistivity": "67.6 10-8 Ω m", "Electronic structure": "[Xe].4f13.6s2", "ICSD oxidation states": [3], "Ionic radii": {"2": 1.17, "3": 1.02}, "Liquid range": "405 K", "Melting point": "1818 K", "Mendeleev no": 21, "Mineral hardness": "no data", "Molar volume": "19.1 cm3", "Name": "Thulium", "Oxidation states": [2, 3], "Poissons ratio": "0.21", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "31 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.17, "ionic_radius": 1.03}}, "VII": {"": {"crystal_radius": 1.23, "ionic_radius": 1.09}}}, "3": {"VI": {"": {"crystal_radius": 1.02, "ionic_radius": 0.88}}, "VIII": {"": {"crystal_radius": 1.134, "ionic_radius": 0.994}}, "IX": {"": {"crystal_radius": 1.192, "ionic_radius": 1.052}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "17 W m-1 K-1", "Van der waals radius": 2.27, "Velocity of sound": "no data m s-1", "Vickers hardness": "520 MN m-2", "X": 1.25, "Youngs modulus": "74 GPa", "Metallic radius": 1.747, "iupac_ordering": 35, "IUPAC ordering": 35, "Ground level": "2F\u00b07/2", "Ionization energies": [6.18431, 12.065, 23.66, 42.41, 65.4, 98.0, 116.0, 133.0, 160.0, 180.0, 205.0, 239.0, 274.0, 295.0, 317.0, 352.0, 387.0, 424.0, 460.0, 496.0, 530.0, 570.0, 603.0, 825.0, 866.0, 911.0, 958.0, 1004.0, 1050.0, 1110.0, 1157.0, 1207.0, 1255.0, 1442.0, 1490.0, 1542.0, 1591.0, 1706.0, 1761.0, 1889.0, 1945.2, 3298.0, 3409.0, 3528.0, 3653.0, 3775.0, 3895.0, 4075.0, 4199.0, 4335.0, 4461.0, 4812.0, 4922.0, 5044.0, 5157.0, 5527.0, 5656.0, 5901.0, 6023.0, 13347.0, 13651.0, 13988.0, 14300.0, 15663.0, 16036.0, 16510.0, 16814.34, 67965.26, 69387.3], "Electron affinity": 1.02922}, "U": {"Atomic mass": 238.02891, "Atomic no": 92, "Atomic orbitals": {"1s": -3689.355141, "2p": -619.10855, "2s": -639.778728, "3d": -131.977358, "3p": -150.97898, "3s": -161.118073, "4d": -27.123212, "4f": -15.02746, "4p": -35.853321, "4s": -40.528084, "5d": -3.866175, "5f": -0.366543, "5p": -7.018092, "5s": -8.824089, "6d": -0.14319, "6p": -0.822538, "6s": -1.325976, "7s": -0.130948}, "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "4200 K", "Brinell hardness": "2400 MN m-2", "Bulk modulus": "100 GPa", "Coefficient of linear thermal expansion": "13.9 x10-6K-1", "Common oxidation states": [6], "Critical temperature": "no data K", "Density of solid": "19050 kg m-3", "Electrical resistivity": "28 10-8 Ω m", "Electronic structure": "[Rn].5f3.6d1.7s2", "ICSD oxidation states": [3, 4, 5, 6], "Ionic radii": {"3": 1.165, "4": 1.03, "5": 0.9, "6": 0.87}, "Liquid range": "2794.7 K", "Melting point": "1405.3 K", "Mendeleev no": 45, "Mineral hardness": "6.0", "Molar volume": "12.49 cm3", "Name": "Uranium", "Oxidation states": [3, 4, 5, 6], "Poissons ratio": "0.23", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "111 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.165, "ionic_radius": 1.025}}}, "4": {"VI": {"": {"crystal_radius": 1.03, "ionic_radius": 0.89}}, "VII": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}, "VIII": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "IX": {"": {"crystal_radius": 1.19, "ionic_radius": 1.05}}, "XII": {"": {"crystal_radius": 1.31, "ionic_radius": 1.17}}}, "5": {"VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "VII": {"": {"crystal_radius": 0.98, "ionic_radius": 0.84}}}, "6": {"II": {"": {"crystal_radius": 0.59, "ionic_radius": 0.45}}, "IV": {"": {"crystal_radius": 0.66, "ionic_radius": 0.52}}, "VI": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}, "VII": {"": {"crystal_radius": 0.95, "ionic_radius": 0.81}}, "VIII": {"": {"crystal_radius": 1.0, "ionic_radius": 0.86}}}}, "Superconduction temperature": "0.2 K", "Thermal conductivity": "27 W m-1 K-1", "Van der waals radius": 2.41, "Velocity of sound": "3155 m s-1", "Vickers hardness": "1960 MN m-2", "X": 1.38, "Youngs modulus": "208 GPa", "Metallic radius": 1.542, "iupac_ordering": 29, "IUPAC ordering": 29, "Ground level": "5L\u00b06", "Ionization energies": [6.19405, 11.6, 19.8, 36.7, 46.0, 62.0, 89.0, 101.0, 116.0, 128.9, 158.0, 173.0, 210.0, 227.0, 323.0, 348.0, 375.0, 402.0, 431.0, 458.0, 497.0, 525.0, 557.0, 585.0, 730.0, 770.0, 800.0, 840.0, 930.0, 970.0, 1070.0, 1110.0, 1210.0, 1290.0, 1370.0, 1440.0, 1520.0, 1590.0, 1670.0, 1750.0, 1830.0, 1910.0, 1990.0, 2070.0, 2140.0, 2220.0, 2578.0, 2646.0, 2718.0, 2794.0, 2867.0, 2938.0, 3073.0, 3147.0, 3228.0, 3301.0, 3602.0, 3675.0, 3753.0, 3827.0, 4214.0, 4299.0, 4513.0, 4598.0, 7393.0, 7550.0, 7730.0, 7910.0, 8090.0, 8260.0, 8650.0, 8830.0, 9030.0, 9210.0, 9720.0, 9870.0, 10040.0, 10200.0, 11410.0, 11600.0, 11990.0, 12160.0, 25260.0, 25680.0, 26150.0, 26590.0, 31060.0, 31640.0, 32400.0, 32836.5, 129570.3, 131821.0], "Electron affinity": 0.53}, "V": {"Atomic mass": 50.9415, "Atomic no": 23, "Atomic orbitals": {"1s": -195.224014, "2p": -18.435189, "2s": -21.815346, "3d": -0.204634, "3p": -1.610516, "3s": -2.526904, "4s": -0.175968}, "Atomic radius": 1.35, "Atomic radius calculated": 1.71, "Boiling point": "3680 K", "Brinell hardness": "628 MN m-2", "Bulk modulus": "160 GPa", "Coefficient of linear thermal expansion": "8.4 x10-6K-1", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "6110 kg m-3", "Electrical resistivity": "20 10-8 Ω m", "Electronic structure": "[Ar].3d3.4s2", "ICSD oxidation states": [2, 3, 4, 5], "Ionic radii": {"2": 0.93, "3": 0.78, "4": 0.72, "5": 0.68}, "Liquid range": "1497 K", "Melting point": "2183 K", "Mendeleev no": 54, "Mineral hardness": "7.0", "Molar volume": "8.32 cm3", "Name": "Vanadium", "Oxidation states": [-1, 1, 2, 3, 4, 5], "Poissons ratio": "0.37", "Reflectivity": "61 %", "Refractive index": "no data", "Rigidity modulus": "47 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 0.93, "ionic_radius": 0.79}}}, "3": {"VI": {"": {"crystal_radius": 0.78, "ionic_radius": 0.64}}}, "4": {"V": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}, "VI": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "VIII": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}}, "5": {"IV": {"": {"crystal_radius": 0.495, "ionic_radius": 0.355}}, "V": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}, "VI": {"": {"crystal_radius": 0.68, "ionic_radius": 0.54}}}}, "Superconduction temperature": "5.40 K", "Thermal conductivity": "31 W m-1 K-1", "Van der waals radius": 2.07, "Velocity of sound": "4560 m s-1", "Vickers hardness": "628 MN m-2", "X": 1.63, "Youngs modulus": "128 GPa", "NMR Quadrupole Moment": {"V-50": 210.4, "V-51": -52.1}, "Metallic radius": 1.347, "iupac_ordering": 55, "IUPAC ordering": 55, "Ground level": "4F3/2", "Ionization energies": [6.746187, 14.634, 29.3111, 46.709, 65.28165, 128.125, 150.72, 173.55, 206.0, 230.5, 254.8, 308.5, 336.274, 896.0, 977.2, 1062.9, 1165.2, 1258.9, 1354.2, 1486.7, 1569.656, 6851.3109, 7246.1226], "Electron affinity": 0.527662}, "W": {"Atomic mass": 183.84, "Atomic no": 74, "Atomic orbitals": {"1s": -2341.042887, "2p": -369.013973, "2s": -384.856157, "3d": -66.724787, "3p": -80.502102, "3s": -87.867792, "4d": -8.879693, "4f": -1.550835, "4p": -14.495102, "4s": -17.570797, "5d": -0.220603, "5p": -1.504457, "5s": -2.396018, "6s": -0.181413}, "Atomic radius": 1.35, "Atomic radius calculated": 1.93, "Boiling point": "5828 K", "Brinell hardness": "2570 MN m-2", "Bulk modulus": "310 GPa", "Coefficient of linear thermal expansion": "4.5 x10-6K-1", "Common oxidation states": [4, 6], "Critical temperature": "no data K", "Density of solid": "19250 kg m-3", "Electrical resistivity": "5.4 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d4.6s2", "ICSD oxidation states": [2, 3, 4, 5, 6], "Ionic radii": {"4": 0.8, "5": 0.76, "6": 0.74}, "Liquid range": "2133 K", "Melting point": "3695 K", "Mendeleev no": 55, "Mineral hardness": "7.5", "Molar volume": "9.47 cm3", "Name": "Tungsten", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.28", "Reflectivity": "62 %", "Refractive index": "no data", "Rigidity modulus": "161 GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 0.8, "ionic_radius": 0.66}}}, "5": {"VI": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}}, "6": {"IV": {"": {"crystal_radius": 0.56, "ionic_radius": 0.42}}, "V": {"": {"crystal_radius": 0.65, "ionic_radius": 0.51}}, "VI": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}}, "Superconduction temperature": "0.015 K", "Thermal conductivity": "170 W m-1 K-1", "Van der waals radius": 2.18, "Velocity of sound": "5174 m s-1", "Vickers hardness": "3430 MN m-2", "X": 2.36, "Youngs modulus": "411 GPa", "Metallic radius": 1.41, "iupac_ordering": 56, "IUPAC ordering": 56, "Ground level": "5D0", "Ionization energies": [7.86403, 16.37, 26.0, 38.2, 51.6, 64.77, 122.01, 141.2, 160.2, 179.0, 208.9, 231.6, 258.3, 290.7, 325.3, 361.9, 387.9, 420.7, 462.1, 502.6, 543.4, 594.5, 640.6, 685.6, 734.1, 784.4, 833.4, 881.4, 1132.2, 1180.0, 1230.4, 1283.4, 1335.1, 1386.8, 1459.9, 1512.4, 1569.1, 1621.7, 1829.8, 1882.9, 1940.6, 1994.8, 2149.1, 2210.0, 2354.5, 2414.1, 4057.0, 4180.0, 4309.0, 4446.0, 4578.0, 4709.0, 4927.0, 5063.0, 5209.0, 5348.0, 5719.0, 5840.0, 5970.0, 6093.0, 6596.0, 6735.0, 7000.0, 7130.0, 15566.0, 15896.0, 16252.0, 16588.0, 18476.0, 18872.0, 19362.0, 19686.74, 79181.94, 80755.6], "Electron affinity": 0.816268}, "Xe": {"Atomic mass": 131.293, "Atomic no": 54, "Atomic orbitals": {"1s": -1208.688993, "2p": -172.599583, "2s": -183.327495, "3d": -24.37823, "3p": -32.867042, "3s": -37.415454, "4d": -2.286666, "4p": -5.063802, "4s": -6.67834, "5p": -0.309835, "5s": -0.672086}, "Atomic radius": "no data", "Atomic radius calculated": 1.08, "Boiling point": "165.1 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Critical temperature": "289.7 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s2.5p6", "Ionic radii": {"8": 0.62}, "Liquid range": "3.7 K", "Max oxidation state": 8.0, "Melting point": "161.4 K", "Mendeleev no": 5, "Min oxidation state": 2.0, "Mineral hardness": "no data", "Molar volume": "35.92 cm3", "Name": "Xenon", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000702", "Rigidity modulus": "no data GPa", "Shannon radii": {"8": {"IV": {"": {"crystal_radius": 0.54, "ionic_radius": 0.4}}, "VI": {"": {"crystal_radius": 0.62, "ionic_radius": 0.48}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.00565 W m-1 K-1", "Van der waals radius": 2.16, "Velocity of sound": "1090 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.6, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 1, "IUPAC ordering": 1, "Ground level": "1S0", "Ionization energies": [12.1298437, 20.975, 31.05, 42.2, 54.1, 66.703, 91.6, 105.9778, 179.84, 202.0, 229.02, 255.0, 281.0, 314.0, 343.0, 374.0, 404.0, 434.0, 549.0, 582.0, 616.0, 650.0, 700.0, 736.0, 818.0, 857.0, 1493.0, 1571.0, 1653.0, 1742.0, 1826.0, 1919.0, 2023.0, 2113.0, 2209.0, 2300.0, 2556.0, 2637.0, 2726.0, 2811.0, 2975.0, 3068.0, 3243.0, 3333.8, 7660.0, 7889.0, 8144.0, 8382.0, 8971.0, 9243.0, 9581.0, 9810.37, 40271.724, 41299.71], "Electron affinity": -0.82}, "Y": {"Atomic mass": 88.90585, "Atomic no": 39, "Atomic orbitals": {"1s": -605.631981, "2p": -74.803201, "2s": -81.789102, "3d": -5.671499, "3p": -10.399926, "3s": -12.992217, "4d": -0.108691, "4p": -1.02449, "4s": -1.697124, "5s": -0.150727}, "Atomic radius": 1.8, "Atomic radius calculated": 2.12, "Boiling point": "3609 K", "Brinell hardness": "589 MN m-2", "Bulk modulus": "41 GPa", "Coefficient of linear thermal expansion": "10.6 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "4472 kg m-3", "Electrical resistivity": "about 60 10-8 Ω m", "Electronic structure": "[Kr].4d1.5s2", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.04}, "Liquid range": "1810 K", "Melting point": "1799 K", "Mendeleev no": 25, "Mineral hardness": "no data", "Molar volume": "19.88 cm3", "Name": "Yttrium", "Oxidation states": [1, 2, 3], "Poissons ratio": "0.24", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "26 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.04, "ionic_radius": 0.9}}, "VII": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}, "VIII": {"": {"crystal_radius": 1.159, "ionic_radius": 1.019}}, "IX": {"": {"crystal_radius": 1.215, "ionic_radius": 1.075}}}}, "Superconduction temperature": "1.3 (under pressure)K", "Thermal conductivity": "17 W m-1 K-1", "Van der waals radius": 2.32, "Velocity of sound": "3300 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.22, "Youngs modulus": "64 GPa", "Metallic radius": 1.8, "iupac_ordering": 48, "IUPAC ordering": 48, "Ground level": "2D3/2", "Ionization energies": [6.21726, 12.2236, 20.52441, 60.6072, 75.35, 91.39, 110.02, 128.12, 145.64, 185.7, 205.814, 374.04, 414.0, 463.0, 512.0, 559.0, 624.0, 677.0, 733.0, 790.0, 847.0, 1010.0, 1061.9, 1120.2, 1190.0, 1253.0, 1300.0, 1427.6, 1483.12, 3562.9, 3720.0, 3892.0, 4060.0, 4299.0, 4484.0, 4724.0, 4875.731, 20415.717, 21115.55], "Electron affinity": 0.30712}, "Yb": {"Atomic mass": 173.04, "Atomic no": 70, "Atomic orbitals": {"1s": -2084.069389, "2p": -323.178219, "2s": -337.978976, "3d": -56.026315, "3p": -68.698655, "3s": -75.47663, "4d": -6.574963, "4f": -0.286408, "4p": -11.558246, "4s": -14.312076, "5p": -0.966137, "5s": -1.683886, "6s": -0.136989}, "Atomic radius": 1.75, "Atomic radius calculated": 2.22, "Boiling point": "1469 K", "Brinell hardness": "343 MN m-2", "Bulk modulus": "31 GPa", "Coefficient of linear thermal expansion": "26.3 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "6570 kg m-3", "Electrical resistivity": "25.0 10-8 Ω m", "Electronic structure": "[Xe].4f14.6s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 1.16, "3": 1.008}, "Liquid range": "372 K", "Melting point": "1097 K", "Mendeleev no": 17, "Mineral hardness": "no data", "Molar volume": "24.84 cm3", "Name": "Ytterbium", "Oxidation states": [2, 3], "Poissons ratio": "0.21", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "9.9 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "VII": {"": {"crystal_radius": 1.22, "ionic_radius": 1.08}}, "VIII": {"": {"crystal_radius": 1.28, "ionic_radius": 1.14}}}, "3": {"VI": {"": {"crystal_radius": 1.008, "ionic_radius": 0.868}}, "VII": {"": {"crystal_radius": 1.065, "ionic_radius": 0.925}}, "VIII": {"": {"crystal_radius": 1.125, "ionic_radius": 0.985}}, "IX": {"": {"crystal_radius": 1.182, "ionic_radius": 1.042}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "39 W m-1 K-1", "Van der waals radius": 2.26, "Velocity of sound": "1590 m s-1", "Vickers hardness": "206 MN m-2", "X": 1.1, "Youngs modulus": "24 GPa", "Metallic radius": 1.94, "iupac_ordering": 34, "IUPAC ordering": 34, "Ground level": "1S0", "Ionization energies": [6.25416, 12.179185, 25.053, 43.61, 65.6, 99.0, 117.0, 135.0, 163.0, 182.0, 209.0, 244.0, 279.0, 301.0, 324.0, 360.0, 396.0, 431.0, 469.0, 505.0, 540.0, 580.0, 610.0, 651.0, 882.0, 924.0, 971.0, 1019.0, 1065.0, 1114.0, 1175.0, 1224.0, 1275.0, 1324.0, 1516.0, 1564.0, 1618.0, 1668.0, 1789.0, 1845.0, 1978.0, 2036.4, 3443.0, 3555.0, 3677.0, 3805.0, 3929.0, 4051.0, 4238.0, 4364.0, 4502.0, 4630.0, 4988.0, 5101.0, 5224.0, 5339.0, 5731.0, 5860.0, 6111.0, 6236.0, 13784.0, 14093.0, 14435.0, 14752.0, 16191.0, 16570.0, 17050.0, 17365.44, 70123.04, 71574.8], "Electron affinity": -0.02}, "Zn": {"Atomic mass": 65.409, "Atomic no": 30, "Atomic orbitals": {"1s": -344.969756, "2p": -36.648765, "2s": -41.531323, "3d": -0.398944, "3p": -3.022363, "3s": -4.573041, "4s": -0.222725}, "Atomic radius": 1.35, "Atomic radius calculated": 1.42, "Boiling point": "1180 K", "Brinell hardness": "412 MN m-2", "Bulk modulus": "70 GPa", "Coefficient of linear thermal expansion": "30.2 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "7140 kg m-3", "Electrical resistivity": "6.0 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 0.88}, "Liquid range": "487.32 K", "Melting point": "692.68 K", "Mendeleev no": 76, "Mineral hardness": "2.5", "Molar volume": "9.16 cm3", "Name": "Zinc", "Oxidation states": [1, 2], "Poissons ratio": "0.25", "Reflectivity": "80 %", "Refractive index": "1.002050", "Rigidity modulus": "43 GPa", "Shannon radii": {"2": {"IV": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}, "V": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}, "VI": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}, "VIII": {"": {"crystal_radius": 1.04, "ionic_radius": 0.9}}}}, "Superconduction temperature": "0.85 K", "Thermal conductivity": "120 W m-1 K-1", "Van der waals radius": 2.01, "Velocity of sound": "3700 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.65, "Youngs modulus": "108 GPa", "NMR Quadrupole Moment": {"Zn-67": 150.15}, "Metallic radius": 1.34, "iupac_ordering": 76, "IUPAC ordering": 76, "Ground level": "1S0", "Ionization energies": [9.394197, 17.96439, 39.7233, 59.573, 82.6, 108.0, 133.9, 173.9, 203.0, 238.0, 274.4, 310.8, 417.6, 453.4, 490.6, 540.0, 577.8, 613.3, 697.5, 737.366, 1846.8, 1961.0, 2085.0, 2214.0, 2358.0, 2491.5, 2669.9, 2781.996, 11864.9399, 12388.929], "Electron affinity": -0.62}, "Zr": {"Atomic mass": 91.224, "Atomic no": 40, "Atomic orbitals": {"1s": -639.292236, "2p": -80.010043, "2s": -87.237062, "3d": -6.544643, "3p": -11.514415, "3s": -14.230432, "4d": -0.150673, "4p": -1.186597, "4s": -1.918971, "5s": -0.162391}, "Atomic radius": 1.55, "Atomic radius calculated": 2.06, "Boiling point": "4682 K", "Brinell hardness": "650 MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "5.7 x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "6511 kg m-3", "Electrical resistivity": "43.3 10-8 Ω m", "Electronic structure": "[Kr].4d2.5s2", "ICSD oxidation states": [2, 3, 4], "Ionic radii": {"4": 0.86}, "Liquid range": "2554 K", "Melting point": "2128 K", "Mendeleev no": 49, "Mineral hardness": "5.0", "Molar volume": "14.02 cm3", "Name": "Zirconium", "Oxidation states": [1, 2, 3, 4], "Poissons ratio": "0.34", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "33 GPa", "Shannon radii": {"4": {"IV": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}, "V": {"": {"crystal_radius": 0.8, "ionic_radius": 0.66}}, "VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}, "VII": {"": {"crystal_radius": 0.92, "ionic_radius": 0.78}}, "VIII": {"": {"crystal_radius": 0.98, "ionic_radius": 0.84}}, "IX": {"": {"crystal_radius": 1.03, "ionic_radius": 0.89}}}}, "Superconduction temperature": "0.61 K", "Thermal conductivity": "23 W m-1 K-1", "Van der waals radius": 2.23, "Velocity of sound": "3800 m s-1", "Vickers hardness": "903 MN m-2", "X": 1.33, "Youngs modulus": "68 GPa", "Metallic radius": 1.602, "iupac_ordering": 51, "IUPAC ordering": 51, "Ground level": "3F2", "Ionization energies": [6.634126, 13.13, 23.17, 34.41836, 80.348, 96.38, 112.0, 133.7, 153.0, 172.02, 214.9, 236.252, 426.0, 470.0, 520.0, 573.0, 622.0, 690.0, 745.0, 803.0, 863.0, 922.0, 1092.0, 1144.7, 1205.4, 1277.0, 1344.0, 1392.0, 1525.1, 1582.37, 3788.0, 3950.0, 4127.0, 4300.0, 4553.0, 4744.0, 4991.0, 5146.935, 21516.469, 22236.678], "Electron affinity": 0.433289}, "Rf": {"Atomic mass": 267, "Atomic no": 104, "Name": "Rutherfordium", "Ground level": "3F2", "Ionization energies": [6.02, 14.35, 23.84, 31.87, 64.0, 77.0, 102.0, 119.0, 146.1, 169.0, 193.0, 225.0, 244.0, 275.0, null, 791.0, 825.0, 860.0, 899.0, 936.0, 972.0, 1036.0, 1073.0, 1114.0, 1151.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 3857.0, 3938.0, 4025.0, 4116.0, 4203.0, 4287.0, 4489.0, 4580.0, 4670.0, 4760.0, 5130.0, 5210.0, 5300.0, 5390.0, 6100.0, 6200.0, 6470.0, 6570.0, 10170.0, 10360.0, 10560.0, 10780.0, 10980.0, 11180.0, 11750.0, 11960.0, 12200.0, 12410.0, 13010.0, 13190.0, 13400.0, 13600.0, 15800.0, 16000.0, 16400.0, 16700.0, 33100.0, 33600.0, 34100.0, 34600.0, 42700.0, 43400.0, 44300.0, null, null, 177148.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Db": {"Atomic mass": 268, "Atomic no": 105, "Name": "Dubnium", "Ground level": "4F3/2", "Ionization energies": [6.8, 14.0, 23.1, 33.0, 43.0, 86.0, 98.9, 126.0, 145.1, 172.0, 196.0, 220.9, 254.0, 274.0, 307.0, null, 838.0, 872.0, 908.0, 948.0, 985.0, 1022.0, 1089.0, 1126.0, 1168.0, 1207.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 3975.0, 4057.0, 4145.0, 4237.0, 4326.0, 4411.0, 4620.0, 4710.0, 4810.0, 4900.0, 5260.0, 5350.0, 5450.0, 5530.0, 6280.0, 6380.0, 6650.0, 6760.0, 10420.0, 10610.0, 10820.0, 11040.0, 11240.0, 11440.0, 12040.0, 12250.0, 12480.0, 12700.0, 13300.0, 13500.0, 13700.0, 13900.0, 16200.0, 16400.0, 16900.0, 17100.0, 33800.0, 34300.0, 34800.0, 35300.0, 43800.0, 44500.0, 45400.0, null, null, 181444.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Sg": {"Atomic mass": 269, "Atomic no": 106, "Name": "Seaborgium", "Ground level": "0", "Ionization energies": [7.8, 17.1, 25.8, 35.5, 47.2, 59.3, 109.0, 122.0, 152.0, 170.0, 200.0, 224.0, 251.0, 285.0, 306.0, 339.0, null, 885.0, 921.0, 958.0, 998.0, 1036.0, 1073.0, 1143.0, 1181.0, 1223.0, 1263.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4095.0, 4178.0, 4267.0, 4360.0, 4450.0, 4540.0, 4750.0, 4840.0, 4940.0, 5030.0, 5410.0, 5490.0, 5590.0, 5680.0, 6460.0, 6570.0, 6840.0, 6950.0, 10680.0, 10870.0, 11080.0, 11300.0, 11510.0, 11710.0, 12320.0, 12540.0, 12780.0, 12990.0, 13600.0, 13800.0, 14000.0, 14200.0, 16600.0, 16800.0, 17300.0, 17500.0, 34500.0, 35000.0, 35600.0, 36100.0, 44900.0, 45700.0, 46600.0, null, null, 185839.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Bh": {"Atomic mass": 270, "Atomic no": 107, "Name": "Bohrium", "Ground level": "5/2", "Ionization energies": [7.7, 17.5, 26.7, 37.3, 49.0, 62.1, 74.9, 134.0, 148.0, 178.0, 198.0, 228.0, 255.0, 281.0, 318.0, 337.0, 374.0, null, 934.0, 969.0, 1008.0, 1049.0, 1088.0, 1126.0, 1197.0, 1237.0, 1280.0, 1320.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4216.0, 4301.0, 4390.0, 4486.0, 4580.0, 4660.0, 4890.0, 4980.0, 5080.0, 5170.0, 5550.0, 5640.0, 5740.0, 5830.0, 6650.0, 6760.0, 7040.0, 7140.0, 10930.0, 11130.0, 11340.0, 11560.0, 11780.0, 11980.0, 12610.0, 12830.0, 13070.0, 13300.0, 13900.0, 14100.0, 14300.0, 14500.0, 17000.0, 17300.0, 17700.0, 18000.0, 35200.0, 35700.0, 36300.0, 36800.0, 46100.0, 46900.0, 47800.0, null, null, 190331.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Hs": {"Atomic mass": 270, "Atomic no": 108, "Name": "Hassium", "Ground level": "4", "Ionization energies": [7.6, 18.2, 29.3, 37.7, 51.2, 64.0, 78.1, 91.7, 159.9, 173.9, 206.1, 227.0, 258.0, 285.0, 314.0, 351.0, 371.0, 409.0, null, 984.0, 1020.0, 1060.0, 1101.0, 1140.0, 1180.0, 1253.0, 1294.0, 1338.0, 1379.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4339.0, 4425.0, 4516.0, 4610.0, 4700.0, 4790.0, 5020.0, 5110.0, 5220.0, 5310.0, 5700.0, 5780.0, 5880.0, 5980.0, 6840.0, 6950.0, 7230.0, 7340.0, 11200.0, 11390.0, 11610.0, 11830.0, 12040.0, 12250.0, 12910.0, 13130.0, 13400.0, 13600.0, 14200.0, 14400.0, 14600.0, 14800.0, 17500.0, 17700.0, 18200.0, 18400.0, 35900.0, 36400.0, 37000.0, 37500.0, 47300.0, 48100.0, 49000.0, null, null, 194917.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Mt": {"Atomic mass": 278, "Atomic no": 109, "Name": "Meitnerium", "Ground level": null, "Ionization energies": [50.0, null, null, 94.0, 109.0, 187.0, 202.0, 235.9, 257.0, 289.0, 318.0, 346.0, 386.0, 406.0, 445.0, null, 1035.0, 1072.0, 1112.0, 1154.0, 1195.0, 1234.0, 1311.0, 1352.0, 1397.0, 1439.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4464.0, 4551.0, 4640.0, 4740.0, 4830.0, 4920.0, 5160.0, 5250.0, 5360.0, 5450.0, 5840.0, 5930.0, 6030.0, 6130.0, 7030.0, 7150.0, 7430.0, 7550.0, 11460.0, 11660.0, 11870.0, 12100.0, 12320.0, 12530.0, 13200.0, 13400.0, 13700.0, 13900.0, 14500.0, 14700.0, 14900.0, 15100.0, 17900.0, 18200.0, 18700.0, 18900.0, 36700.0, 37200.0, 37800.0, 38300.0, 48500.0, 49400.0, 50300.0, null, null, 199606.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Ds": {"Atomic mass": 281, "Atomic no": 110, "Name": "Darmstadtium", "Ground level": null, "Ionization energies": [65.0, null, null, 112.9, 128.0, 216.0, 231.0, 266.0, 288.0, 322.0, 352.0, 380.0, 422.0, 442.0, 483.0, null, 1087.0, 1125.0, 1165.0, 1208.0, 1250.0, 1290.0, 1369.0, 1412.0, 1457.0, 1500.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4590.0, 4680.0, 4770.0, 4870.0, 4960.0, 5060.0, 5300.0, 5400.0, 5500.0, 5600.0, 5990.0, 6080.0, 6190.0, 6280.0, 7230.0, 7350.0, 7640.0, 7750.0, 11730.0, 11930.0, 12140.0, 12380.0, 12600.0, 12810.0, 13500.0, 13700.0, 14000.0, 14200.0, 14800.0, 15000.0, 15300.0, 15500.0, 18400.0, 18600.0, 19100.0, 19400.0, 37400.0, 37900.0, 38500.0, 39100.0, 49800.0, 50700.0, 51600.0, null, null, 204400.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Rg": {"Atomic mass": 282, "Atomic no": 111, "Name": "Roentgenium", "Ground level": null, "Ionization energies": [], "Electron affinity": 1.565, "Van der waals radius": "no data"}, "Cn": {"Atomic mass": 285, "Atomic no": 112, "Name": "Copernicium", "Ground level": null, "Ionization energies": [], "Electron affinity": null, "Van der waals radius": "no data"}, "Nh": {"Atomic mass": 286, "Atomic no": 113, "Name": "Nihonium", "Ground level": null, "Ionization energies": [], "Electron affinity": 0.69, "Van der waals radius": "no data"}, "Fl": {"Atomic mass": 289, "Atomic no": 114, "Name": "Flerovium", "Ground level": null, "Ionization energies": [], "Electron affinity": null, "Van der waals radius": "no data"}, "Mc": {"Atomic mass": 290, "Atomic no": 115, "Name": "Moscovium", "Ground level": null, "Ionization energies": [], "Electron affinity": 0.366, "Van der waals radius": "no data"}, "Lv": {"Atomic mass": 293, "Atomic no": 116, "Name": "Livermorium", "Ground level": null, "Ionization energies": [], "Electron affinity": 0.776, "Van der waals radius": "no data"}, "Ts": {"Atomic mass": 294, "Atomic no": 117, "Name": "Tennessine", "Ground level": null, "Ionization energies": [], "Electron affinity": 1.719, "Van der waals radius": "no data"}, "Og": {"Atomic mass": 2949, "Atomic no": 118, "Name": "Oganesson", "Ground level": null, "Ionization energies": [], "Electron affinity": 0.0561, "Van der waals radius": "no data"}} \ No newline at end of file diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/preprocess_default.ini b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/preprocess_default.ini new file mode 100644 index 0000000000000000000000000000000000000000..ea0795d3944031a94a863d2bfd419fbcac26cd99 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/preprocess_default.ini @@ -0,0 +1,20 @@ +[basic] +raw_dir = /your/own/path +processed_dir = /your/own/path +target = hamiltonian +interface = openmx +multiprocessing = 0 +local_coordinate = True +get_S = False + +[interpreter] +julia_interpreter = julia + +[graph] +radius = -1.0 +create_from_DFT = True +r2_rand = False + +[magnetic_moment] +parse_magnetic_moment = False +magnetic_element = ["Cr", "Mn", "Fe", "Co", "Ni"] diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/siesta_get_data.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/siesta_get_data.py new file mode 100644 index 0000000000000000000000000000000000000000..f8840aecbdcd152153954f02d0ce6e8e42cb450c --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/siesta_get_data.py @@ -0,0 +1,336 @@ +import os +import numpy as np +from numpy.core.fromnumeric import sort +import scipy as sp +import h5py +import json +from scipy.io import FortranFile + +# Transfer SIESTA output to DeepH format +# DeepH-pack: https://deeph-pack.readthedocs.io/en/latest/index.html +# Coded by ZC Tang @ Tsinghua Univ. e-mail: az_txycha@126.com + +def siesta_parse(input_path, output_path): + input_path = os.path.abspath(input_path) + output_path = os.path.abspath(output_path) + os.makedirs(output_path, exist_ok=True) + + # finds system name + f_list = os.listdir(input_path) + for f_name in f_list: + if f_name[::-1][0:9] == 'XDNI_BRO.': + system_name = f_name[:-9] + + with open('{}/{}.STRUCT_OUT'.format(input_path,system_name), 'r') as struct: # structure info from standard output + lattice = np.empty((3,3)) + for i in range(3): + line = struct.readline() + linesplit = line.split() + lattice[i,:] = linesplit[:] + np.savetxt('{}/lat.dat'.format(output_path), np.transpose(lattice), fmt='%.18e') + line = struct.readline() + linesplit = line.split() + num_atoms = int(linesplit[0]) + atom_coord = np.empty((num_atoms, 4)) + for i in range(num_atoms): + line = struct.readline() + linesplit = line.split() + atom_coord[i, :] = linesplit[1:] + np.savetxt('{}/element.dat'.format(output_path), atom_coord[:,0], fmt='%d') + + atom_coord_cart = np.genfromtxt('{}/{}.XV'.format(input_path,system_name),skip_header = 4) + atom_coord_cart = atom_coord_cart[:,2:5] * 0.529177249 + np.savetxt('{}/site_positions.dat'.format(output_path), np.transpose(atom_coord_cart)) + + orb_indx = np.genfromtxt('{}/{}.ORB_INDX'.format(input_path,system_name), skip_header=3, skip_footer=17) + # orb_indx rows: 0 orbital id 1 atom id 2 atom type 3 element symbol + # 4 orbital id within atom 5 n 6 l + # 7 m 8 zeta 9 Polarized? 10 orbital symmetry + # 11 rc(a.u.) 12-14 R 15 equivalent orbital index in uc + + orb_indx[:,12:15]=orb_indx[:,12:15] + + with open('{}/R_list.dat'.format(output_path),'w') as R_list_f: + R_prev = np.empty(3) + for i in range(len(orb_indx)): + R = orb_indx[i, 12:15] + if (R != R_prev).any(): + R_prev = R + R_list_f.write('{} {} {}\n'.format(int(R[0]), int(R[1]), int(R[2]))) + + ia2Riua = np.empty((0,4)) #DeepH key + ia = 0 + for i in range(len(orb_indx)): + if orb_indx[i][1] != ia: + ia = orb_indx[i][1] + Riua = np.empty((1,4)) + Riua[0,0:3] = orb_indx[i][12:15] + iuo = int(orb_indx[i][15]) + iua = int(orb_indx[iuo-1,1]) + Riua[0,3] = int(iua) + ia2Riua = np.append(ia2Riua, Riua) + ia2Riua = ia2Riua.reshape(int(len(ia2Riua)/4),4) + + + #hamiltonians.h5, density_matrixs.h5, overlap.h5 + info = {'nsites' : num_atoms, 'isorthogonal': False, 'isspinful': False, 'norbits': len(orb_indx)} + with open('{}/info.json'.format(output_path), 'w') as info_f: + json.dump(info, info_f) + + a1 = lattice[0, :] + a2 = lattice[1, :] + a3 = lattice[2, :] + b1 = 2 * np.pi * np.cross(a2, a3) / (np.dot(a1, np.cross(a2, a3))) + b2 = 2 * np.pi * np.cross(a3, a1) / (np.dot(a2, np.cross(a3, a1))) + b3 = 2 * np.pi * np.cross(a1, a2) / (np.dot(a3, np.cross(a1, a2))) + rlattice = np.array([b1, b2, b3]) + np.savetxt('{}/rlat.dat'.format(output_path), np.transpose(rlattice), fmt='%.18e') + + # Cope with orbital type information + i = 0 + with open('{}/orbital_types.dat'.format(output_path), 'w') as orb_type_f: + atom_current = 0 + while True: # Loop over atoms in unitcell + if atom_current != orb_indx[i, 1]: + if atom_current != 0: + for j in range(4): + for _ in range(int(atom_orb_cnt[j]/(2*j+1))): + orb_type_f.write('{} '.format(j)) + orb_type_f.write('\n') + + atom_current = int(orb_indx[i, 1]) + atom_orb_cnt = np.array([0,0,0,0]) # number of s, p, d, f orbitals in specific atom + l = int(orb_indx[i, 6]) + atom_orb_cnt[l] += 1 + i += 1 + if i > len(orb_indx)-1: + for j in range(4): + for _ in range(int(atom_orb_cnt[j]/(2*j+1))): + orb_type_f.write('{} '.format(j)) + orb_type_f.write('\n') + break + if orb_indx[i, 0] != orb_indx[i, 15]: + for j in range(4): + for _ in range(int(atom_orb_cnt[j]/(2*j+1))): + orb_type_f.write('{} '.format(j)) + orb_type_f.write('\n') + break + + # yields key for *.h5 file + orb2deephorb = np.zeros((len(orb_indx), 5)) + atom_current = 1 + orb_atom_current = np.empty((0)) # stores orbitals' id in siesta, n, l, m and z, will be reshaped into orb*5 + t = 0 + for i in range(len(orb_indx)): + orb_atom_current = np.append(orb_atom_current, i) + orb_atom_current = np.append(orb_atom_current, orb_indx[i,5:9]) + if i != len(orb_indx)-1 : + if orb_indx[i+1,1] != atom_current: + orb_atom_current = np.reshape(orb_atom_current,((int(len(orb_atom_current)/5),5))) + for j in range(len(orb_atom_current)): + if orb_atom_current[j,2] == 1: #p + if orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = -1 + if orb_atom_current[j,2] == 2: #d + if orb_atom_current[j,3] == -2: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = 2 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = -2 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == 2: + orb_atom_current[j,3] = -1 + if orb_atom_current[j,2] == 3: #f + if orb_atom_current[j,3] == -3: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == -2: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = -1 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = 2 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = -2 + elif orb_atom_current[j,3] == 2: + orb_atom_current[j,3] = 3 + elif orb_atom_current[j,3] == 3: + orb_atom_current[j,3] = -3 + sort_index = np.zeros(len(orb_atom_current)) + for j in range(len(orb_atom_current)): + sort_index[j] = orb_atom_current[j,3] + 10 * orb_atom_current[j,4] + 100 * orb_atom_current[j,1] + 1000 * orb_atom_current[j,2] + orb_order = np.argsort(sort_index) + tmpt = np.empty(len(orb_order)) + for j in range(len(orb_order)): + tmpt[orb_order[j]] = j + orb_order = tmpt + for j in range(len(orb_atom_current)): + orb2deephorb[t,0:3] = np.round(orb_indx[t,12:15]) + orb2deephorb[t,3] = ia2Riua[int(orb_indx[t,1])-1,3] + orb2deephorb[t,4] = int(orb_order[j]) + t += 1 + atom_current += 1 + orb_atom_current = np.empty((0)) + + orb_atom_current = np.reshape(orb_atom_current,((int(len(orb_atom_current)/5),5))) + for j in range(len(orb_atom_current)): + if orb_atom_current[j,2] == 1: + if orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = -1 + if orb_atom_current[j,2] == 2: + if orb_atom_current[j,3] == -2: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = 2 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = -2 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == 2: + orb_atom_current[j,3] = -1 + if orb_atom_current[j,2] == 3: #f + if orb_atom_current[j,3] == -3: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == -2: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = -1 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = 2 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = -2 + elif orb_atom_current[j,3] == 2: + orb_atom_current[j,3] = 3 + elif orb_atom_current[j,3] == 3: + orb_atom_current[j,3] = -3 + sort_index = np.zeros(len(orb_atom_current)) + for j in range(len(orb_atom_current)): + sort_index[j] = orb_atom_current[j,3] + 10 * orb_atom_current[j,4] + 100 * orb_atom_current[j,1] + 1000 * orb_atom_current[j,2] + orb_order = np.argsort(sort_index) + tmpt = np.empty(len(orb_order)) + for j in range(len(orb_order)): + tmpt[orb_order[j]] = j + orb_order = tmpt + for j in range(len(orb_atom_current)): + orb2deephorb[t,0:3] = np.round(orb_indx[t,12:15]) + orb2deephorb[t,3] = ia2Riua[int(orb_indx[t,1])-1,3] + orb2deephorb[t,4] = int(orb_order[j]) + t += 1 + + # Read Useful info of HSX, We only need H and S from this file, but due to structure of fortran unformatted, extra information must be read + f = FortranFile('{}/{}.HSX'.format(input_path,system_name), 'r') + tmpt = f.read_ints() # no_u, no_s, nspin, nh + no_u = tmpt[0] + no_s = tmpt[1] + nspin = tmpt[2] + nh = tmpt[3] + tmpt = f.read_ints() # gamma + tmpt = f.read_ints() # indxuo + tmpt = f.read_ints() # numh + maxnumh = max(tmpt) + listh = np.zeros((no_u, maxnumh),dtype=int) + for i in range(no_u): + tmpt=f.read_ints() # listh + for j in range(len(tmpt)): + listh[i,j] = tmpt[j] + + # finds set of connected atoms + connected_atoms = set() + for i in range(no_u): + for j in range(maxnumh): + if listh[i,j] == 0: + #print(j) + break + else: + atom_1 = int(orb2deephorb[i,3])#orbit i belongs to atom_1 + atom_2 = int(orb2deephorb[listh[i,j]-1,3])# orbit j belongs to atom_2 + Rijk = orb2deephorb[listh[i,j]-1,0:3] + Rijk = Rijk.astype(int) + connected_atoms = connected_atoms | set(['[{}, {}, {}, {}, {}]'.format(Rijk[0],Rijk[1],Rijk[2],atom_1,atom_2)]) + + + H_block_sparse = dict() + for atom_pair in connected_atoms: + H_block_sparse[atom_pair] = [] + # converts csr-like matrix into coo form in atomic pairs + for i in range(nspin): + for j in range(no_u): + tmpt=f.read_reals(dtype=' atom2nu[int(orb_indx[i,1])-1]: + atom2nu[int(orb_indx[i,1]-1)] = int(orb_indx[i,4]) + + # converts coo sparse matrix into full matrix + for Rijkab in H_block_sparse.keys(): + sparse_form = H_block_sparse[Rijkab] + ia1 = int(Rijkab[1:-1].split(',')[3]) + ia2 = int(Rijkab[1:-1].split(',')[4]) + tmpt = np.zeros((int(atom2nu[ia1-1]),int(atom2nu[ia2-1]))) + for i in range(len(sparse_form)): + tmpt[int(sparse_form[i][0]),int(sparse_form[i][1])]=sparse_form[i][2]/0.036749324533634074/2 + H_block_sparse[Rijkab]=tmpt + f.close() + f = h5py.File('{}/hamiltonians.h5'.format(output_path),'w') + for Rijkab in H_block_sparse.keys(): + f[Rijkab] = H_block_sparse[Rijkab] + + for Rijkab in S_block_sparse.keys(): + sparse_form = S_block_sparse[Rijkab] + ia1 = int(Rijkab[1:-1].split(',')[3]) + ia2 = int(Rijkab[1:-1].split(',')[4]) + tmpt = np.zeros((int(atom2nu[ia1-1]),int(atom2nu[ia2-1]))) + for i in range(len(sparse_form)): + tmpt[int(sparse_form[i][0]),int(sparse_form[i][1])]=sparse_form[i][2] + S_block_sparse[Rijkab]=tmpt + + f.close() + f = h5py.File('{}/overlaps.h5'.format(output_path),'w') + for Rijkab in S_block_sparse.keys(): + f[Rijkab] = S_block_sparse[Rijkab] + f.close() diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/rotate.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/rotate.py new file mode 100644 index 0000000000000000000000000000000000000000..7e0279129b325df3032288c579de9a937ea0ba14 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/rotate.py @@ -0,0 +1,277 @@ +import json +import os.path +import warnings + +import numpy as np +import h5py +import torch +from e3nn.o3 import Irrep, Irreps, matrix_to_angles + +from deeph import load_orbital_types + +dtype_dict = { + np.float32: (torch.float32, torch.float32, torch.complex64), + np.float64: (torch.float64, torch.float64, torch.complex128), + np.complex64: (torch.complex64, torch.float32, torch.complex64), + np.complex128: (torch.complex128, torch.float64, torch.complex128), + torch.float32: (torch.float32, torch.float32, torch.complex64), + torch.float64: (torch.float64, torch.float64, torch.complex128), + torch.complex64: (torch.complex64, torch.float32, torch.complex64), + torch.complex128: (torch.complex128, torch.float64, torch.complex128), +} + + +class Rotate: + def __init__(self, torch_dtype, torch_dtype_real=torch.float64, torch_dtype_complex=torch.cdouble, + device=torch.device('cpu'), spinful=False): + self.dtype = torch_dtype + self.torch_dtype_real = torch_dtype_real + self.device = device + self.spinful = spinful + sqrt_2 = 1.4142135623730951 + self.Us_openmx = { + 0: torch.tensor([1], dtype=torch_dtype_complex, device=device), + 1: torch.tensor([[-1 / sqrt_2, 1j / sqrt_2, 0], [0, 0, 1], [1 / sqrt_2, 1j / sqrt_2, 0]], + dtype=torch_dtype_complex, device=device), + 2: torch.tensor([[0, 1 / sqrt_2, -1j / sqrt_2, 0, 0], + [0, 0, 0, -1 / sqrt_2, 1j / sqrt_2], + [1, 0, 0, 0, 0], + [0, 0, 0, 1 / sqrt_2, 1j / sqrt_2], + [0, 1 / sqrt_2, 1j / sqrt_2, 0, 0]], dtype=torch_dtype_complex, device=device), + 3: torch.tensor([[0, 0, 0, 0, 0, -1 / sqrt_2, 1j / sqrt_2], + [0, 0, 0, 1 / sqrt_2, -1j / sqrt_2, 0, 0], + [0, -1 / sqrt_2, 1j / sqrt_2, 0, 0, 0, 0], + [1, 0, 0, 0, 0, 0, 0], + [0, 1 / sqrt_2, 1j / sqrt_2, 0, 0, 0, 0], + [0, 0, 0, 1 / sqrt_2, 1j / sqrt_2, 0, 0], + [0, 0, 0, 0, 0, 1 / sqrt_2, 1j / sqrt_2]], dtype=torch_dtype_complex, device=device), + } + self.Us_openmx2wiki = { + 0: torch.eye(1, dtype=torch_dtype).to(device=device), + 1: torch.eye(3, dtype=torch_dtype)[[1, 2, 0]].to(device=device), + 2: torch.eye(5, dtype=torch_dtype)[[2, 4, 0, 3, 1]].to(device=device), + 3: torch.eye(7, dtype=torch_dtype)[[6, 4, 2, 0, 1, 3, 5]].to(device=device) + } + self.Us_wiki2openmx = {k: v.T for k, v in self.Us_openmx2wiki.items()} + + def rotate_e3nn_v(self, v, R, l, order_xyz=True): + if self.spinful: + raise NotImplementedError + assert len(R.shape) == 2 + if order_xyz: + R_e3nn = self.rotate_matrix_convert(R) + else: + R_e3nn = R + return v @ Irrep(l, 1).D_from_matrix(R_e3nn) + + def rotate_openmx_H_old(self, H, R, l_lefts, l_rights, order_xyz=True): + assert len(R.shape) == 2 + if order_xyz: + R_e3nn = self.rotate_matrix_convert(R) + else: + R_e3nn = R + + block_lefts = [] + for l_left in l_lefts: + block_lefts.append( + self.Us_openmx2wiki[l_left].T @ Irrep(l_left, 1).D_from_matrix(R_e3nn) @ self.Us_openmx2wiki[l_left]) + rotation_left = torch.block_diag(*block_lefts) + + block_rights = [] + for l_right in l_rights: + block_rights.append( + self.Us_openmx2wiki[l_right].T @ Irrep(l_right, 1).D_from_matrix(R_e3nn) @ self.Us_openmx2wiki[l_right]) + rotation_right = torch.block_diag(*block_rights) + + return torch.einsum("cd,ca,db->ab", H, rotation_left, rotation_right) + + def rotate_openmx_H(self, H, R, l_lefts, l_rights, order_xyz=True): + # spin-1/2 is writed by gongxx + assert len(R.shape) == 2 + if order_xyz: + R_e3nn = self.rotate_matrix_convert(R) + else: + R_e3nn = R + irreps_left = Irreps([(1, (l, 1)) for l in l_lefts]) + irreps_right = Irreps([(1, (l, 1)) for l in l_rights]) + U_left = irreps_left.D_from_matrix(R_e3nn) + U_right = irreps_right.D_from_matrix(R_e3nn) + openmx2wiki_left = torch.block_diag(*[self.Us_openmx2wiki[l] for l in l_lefts]) + openmx2wiki_right = torch.block_diag(*[self.Us_openmx2wiki[l] for l in l_rights]) + if self.spinful: + U_left = torch.kron(self.D_one_half(R_e3nn), U_left) + U_right = torch.kron(self.D_one_half(R_e3nn), U_right) + openmx2wiki_left = torch.block_diag(openmx2wiki_left, openmx2wiki_left) + openmx2wiki_right = torch.block_diag(openmx2wiki_right, openmx2wiki_right) + return openmx2wiki_left.T @ U_left.transpose(-1, -2).conj() @ openmx2wiki_left @ H \ + @ openmx2wiki_right.T @ U_right @ openmx2wiki_right + + def rotate_openmx_phiVdphi(self, phiVdphi, R, l_lefts, l_rights, order_xyz=True): + if self.spinful: + raise NotImplementedError + assert phiVdphi.shape[-1] == 3 + assert len(R.shape) == 2 + if order_xyz: + R_e3nn = self.rotate_matrix_convert(R) + else: + R_e3nn = R + block_lefts = [] + for l_left in l_lefts: + block_lefts.append( + self.Us_openmx2wiki[l_left].T @ Irrep(l_left, 1).D_from_matrix(R_e3nn) @ self.Us_openmx2wiki[l_left]) + rotation_left = torch.block_diag(*block_lefts) + + block_rights = [] + for l_right in l_rights: + block_rights.append( + self.Us_openmx2wiki[l_right].T @ Irrep(l_right, 1).D_from_matrix(R_e3nn) @ self.Us_openmx2wiki[l_right]) + rotation_right = torch.block_diag(*block_rights) + + rotation_x = self.Us_openmx2wiki[1].T @ Irrep(1, 1).D_from_matrix(R_e3nn) @ self.Us_openmx2wiki[1] + + return torch.einsum("def,da,eb,fc->abc", phiVdphi, rotation_left, rotation_right, rotation_x) + + def wiki2openmx_H(self, H, l_left, l_right): + if self.spinful: + raise NotImplementedError + return self.Us_openmx2wiki[l_left].T @ H @ self.Us_openmx2wiki[l_right] + + def openmx2wiki_H(self, H, l_left, l_right): + if self.spinful: + raise NotImplementedError + return self.Us_openmx2wiki[l_left] @ H @ self.Us_openmx2wiki[l_right].T + + def rotate_matrix_convert(self, R): + return R.index_select(0, R.new_tensor([1, 2, 0]).int()).index_select(1, R.new_tensor([1, 2, 0]).int()) + + def D_one_half(self, R): + # writed by gongxx + assert self.spinful + d = torch.det(R).sign() + R = d[..., None, None] * R + k = (1 - d) / 2 # parity index + alpha, beta, gamma = matrix_to_angles(R) + J = torch.tensor([[1, 1], [1j, -1j]], dtype=self.dtype) / 1.4142135623730951 # <1/2 mz|1/2 my> + Uz1 = self._sp_z_rot(alpha) + Uy = J @ self._sp_z_rot(beta) @ J.T.conj() + Uz2 = self._sp_z_rot(gamma) + return Uz1 @ Uy @ Uz2 + + def _sp_z_rot(self, angle): + # writed by gongxx + assert self.spinful + M = torch.zeros([*angle.shape, 2, 2], dtype=self.dtype) + inds = torch.tensor([0, 1]) + freqs = torch.tensor([0.5, -0.5], dtype=self.dtype) + M[..., inds, inds] = torch.exp(- freqs * (1j) * angle[..., None]) + return M + + +def get_rh(input_dir, output_dir, target='hamiltonian'): + torch_device = torch.device('cpu') + assert target in ['hamiltonian', 'phiVdphi'] + file_name = { + 'hamiltonian': 'hamiltonians.h5', + 'phiVdphi': 'phiVdphi.h5', + }[target] + prime_file_name = { + 'hamiltonian': 'rh.h5', + 'phiVdphi': 'rphiVdphi.h5', + }[target] + assert os.path.exists(os.path.join(input_dir, file_name)) + assert os.path.exists(os.path.join(input_dir, 'rc.h5')) + assert os.path.exists(os.path.join(input_dir, 'orbital_types.dat')) + assert os.path.exists(os.path.join(input_dir, 'info.json')) + + atom_num_orbital, orbital_types = load_orbital_types(os.path.join(input_dir, 'orbital_types.dat'), + return_orbital_types=True) + nsite = len(atom_num_orbital) + with open(os.path.join(input_dir, 'info.json'), 'r') as info_f: + info_dict = json.load(info_f) + spinful = info_dict["isspinful"] + fid_H = h5py.File(os.path.join(input_dir, file_name), 'r') + fid_rc = h5py.File(os.path.join(input_dir, 'rc.h5'), 'r') + fid_rh = h5py.File(os.path.join(output_dir, prime_file_name), 'w') + assert '[0, 0, 0, 1, 1]' in fid_H.keys() + h5_dtype = fid_H['[0, 0, 0, 1, 1]'].dtype + torch_dtype, torch_dtype_real, torch_dtype_complex = dtype_dict[h5_dtype.type] + rotate_kernel = Rotate(torch_dtype, torch_dtype_real=torch_dtype_real, torch_dtype_complex=torch_dtype_complex, + device=torch_device, spinful=spinful) + + for key_str, hamiltonian in fid_H.items(): + if key_str not in fid_rc: + warnings.warn(f'Hamiltonian matrix block ({key_str}) do not have local coordinate') + continue + rotation_matrix = torch.tensor(fid_rc[key_str], dtype=torch_dtype_real, device=torch_device) + key = json.loads(key_str) + atom_i = key[3] - 1 + atom_j = key[4] - 1 + assert atom_i >= 0 + assert atom_i < nsite + assert atom_j >= 0 + assert atom_j < nsite + if target == 'hamiltonian': + rotated_hamiltonian = rotate_kernel.rotate_openmx_H(torch.tensor(hamiltonian), rotation_matrix, + orbital_types[atom_i], orbital_types[atom_j]) + elif target == 'phiVdphi': + rotated_hamiltonian = rotate_kernel.rotate_openmx_phiVdphi(torch.tensor(hamiltonian), rotation_matrix, + orbital_types[atom_i], orbital_types[atom_j]) + fid_rh[key_str] = rotated_hamiltonian.numpy() + + fid_H.close() + fid_rc.close() + fid_rh.close() + + +def rotate_back(input_dir, output_dir, target='hamiltonian'): + torch_device = torch.device('cpu') + assert target in ['hamiltonian', 'phiVdphi'] + file_name = { + 'hamiltonian': 'hamiltonians_pred.h5', + 'phiVdphi': 'phiVdphi_pred.h5', + }[target] + prime_file_name = { + 'hamiltonian': 'rh_pred.h5', + 'phiVdphi': 'rphiVdphi_pred.h5', + }[target] + assert os.path.exists(os.path.join(input_dir, prime_file_name)) + assert os.path.exists(os.path.join(input_dir, 'rc.h5')) + assert os.path.exists(os.path.join(input_dir, 'orbital_types.dat')) + assert os.path.exists(os.path.join(input_dir, 'info.json')) + + atom_num_orbital, orbital_types = load_orbital_types(os.path.join(input_dir, 'orbital_types.dat'), + return_orbital_types=True) + nsite = len(atom_num_orbital) + with open(os.path.join(input_dir, 'info.json'), 'r') as info_f: + info_dict = json.load(info_f) + spinful = info_dict["isspinful"] + fid_rc = h5py.File(os.path.join(input_dir, 'rc.h5'), 'r') + fid_rh = h5py.File(os.path.join(input_dir, prime_file_name), 'r') + fid_H = h5py.File(os.path.join(output_dir, file_name), 'w') + assert '[0, 0, 0, 1, 1]' in fid_rh.keys() + h5_dtype = fid_rh['[0, 0, 0, 1, 1]'].dtype + torch_dtype, torch_dtype_real, torch_dtype_complex = dtype_dict[h5_dtype.type] + rotate_kernel = Rotate(torch_dtype, torch_dtype_real=torch_dtype_real, torch_dtype_complex=torch_dtype_complex, + device=torch_device, spinful=spinful) + + for key_str, rotated_hamiltonian in fid_rh.items(): + assert key_str in fid_rc + rotation_matrix = torch.tensor(fid_rc[key_str], dtype=torch_dtype_real, device=torch_device).T + key = json.loads(key_str) + atom_i = key[3] - 1 + atom_j = key[4] - 1 + assert atom_i >= 0 + assert atom_i < nsite + assert atom_j >= 0 + assert atom_j < nsite + if target == 'hamiltonian': + hamiltonian = rotate_kernel.rotate_openmx_H(torch.tensor(rotated_hamiltonian), rotation_matrix, + orbital_types[atom_i], orbital_types[atom_j]) + elif target == 'phiVdphi': + hamiltonian = rotate_kernel.rotate_openmx_phiVdphi(torch.tensor(rotated_hamiltonian), rotation_matrix, + orbital_types[atom_i], orbital_types[atom_j]) + fid_H[key_str] = hamiltonian.numpy() + + fid_H.close() + fid_rc.close() + fid_rh.close() diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/__init__.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/__init__.py new file mode 100644 index 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b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/evaluate.py new file mode 100644 index 0000000000000000000000000000000000000000..3331afbd42fd0861c76e989d53bfa05e72f8358f --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/evaluate.py @@ -0,0 +1,173 @@ +import csv +import os +import argparse +import time +import warnings +from configparser import ConfigParser + +import numpy as np +import torch +from pymatgen.core.structure import Structure + +from deeph import get_graph, DeepHKernel, collate_fn + + +def main(): + parser = argparse.ArgumentParser(description='Predict Hamiltonian') + parser.add_argument('--trained_model_dir', type=str, + help='path of trained model') + parser.add_argument('--input_dir', type=str, + help='') + parser.add_argument('--output_dir', type=str, + help='') + parser.add_argument('--disable_cuda', action='store_true', help='Disable CUDA') + parser.add_argument('--save_csv', action='store_true', help='Save the result for each edge in csv format') + parser.add_argument( + '--interface', + type=str, + default='h5', + choices=['h5', 'npz']) + parser.add_argument('--huge_structure', type=bool, default=False, help='') + args = parser.parse_args() + + old_version = False + assert os.path.exists(os.path.join(args.trained_model_dir, 'config.ini')) + if os.path.exists(os.path.join(args.trained_model_dir, 'best_model.pt')) is False: + old_version = True + assert os.path.exists(os.path.join(args.trained_model_dir, 'best_model.pkl')) + assert os.path.exists(os.path.join(args.trained_model_dir, 'src')) + + os.makedirs(args.output_dir, exist_ok=True) + + config = ConfigParser() + config.read(os.path.join(os.path.dirname(os.path.dirname(__file__)), 'default.ini')) + config.read(os.path.join(args.trained_model_dir, 'config.ini')) + config.set('basic', 'save_dir', os.path.join(args.output_dir)) + config.set('basic', 'disable_cuda', str(args.disable_cuda)) + config.set('basic', 'save_to_time_folder', 'False') + config.set('basic', 'tb_writer', 'False') + config.set('train', 'pretrained', '') + config.set('train', 'resume', '') + kernel = DeepHKernel(config) + if old_version is False: + checkpoint = kernel.build_model(args.trained_model_dir, old_version) + else: + warnings.warn('You are using the trained model with an old version') + checkpoint = torch.load( + os.path.join(args.trained_model_dir, 'best_model.pkl'), + map_location=kernel.device + ) + for key in ['index_to_Z', 'Z_to_index', 'spinful']: + if key in checkpoint: + setattr(kernel, key, checkpoint[key]) + if hasattr(kernel, 'index_to_Z') is False: + kernel.index_to_Z = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'Z_to_index') is False: + kernel.Z_to_index = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'spinful') is False: + kernel.spinful = False + kernel.num_species = len(kernel.index_to_Z) + print("=> load best checkpoint (epoch {})".format(checkpoint['epoch'])) + print(f"=> Atomic types: {kernel.index_to_Z.tolist()}, " + f"spinful: {kernel.spinful}, the number of atomic types: {len(kernel.index_to_Z)}.") + kernel.build_model(args.trained_model_dir, old_version) + kernel.model.load_state_dict(checkpoint['state_dict']) + + with torch.no_grad(): + input_dir = args.input_dir + structure = Structure(np.loadtxt(os.path.join(args.input_dir, 'lat.dat')).T, + np.loadtxt(os.path.join(args.input_dir, 'element.dat')), + np.loadtxt(os.path.join(args.input_dir, 'site_positions.dat')).T, + coords_are_cartesian=True, + to_unit_cell=False) + cart_coords = torch.tensor(structure.cart_coords, dtype=torch.get_default_dtype()) + frac_coords = torch.tensor(structure.frac_coords, dtype=torch.get_default_dtype()) + numbers = kernel.Z_to_index[torch.tensor(structure.atomic_numbers)] + structure.lattice.matrix.setflags(write=True) + lattice = torch.tensor(structure.lattice.matrix, dtype=torch.get_default_dtype()) + inv_lattice = torch.inverse(lattice) + + if os.path.exists(os.path.join(input_dir, 'graph.pkl')): + data = torch.load(os.path.join(input_dir, 'graph.pkl')) + print(f"Load processed graph from {os.path.join(input_dir, 'graph.pkl')}") + else: + begin = time.time() + data = get_graph(cart_coords, frac_coords, numbers, 0, + r=kernel.config.getfloat('graph', 'radius'), + max_num_nbr=kernel.config.getint('graph', 'max_num_nbr'), + numerical_tol=1e-8, lattice=lattice, default_dtype_torch=torch.get_default_dtype(), + tb_folder=args.input_dir, interface=args.interface, + num_l=kernel.config.getint('network', 'num_l'), + create_from_DFT=kernel.config.getboolean('graph', 'create_from_DFT', fallback=True), + if_lcmp_graph=kernel.config.getboolean('graph', 'if_lcmp_graph', fallback=True), + separate_onsite=kernel.separate_onsite, + target=kernel.config.get('basic', 'target'), huge_structure=args.huge_structure) + torch.save(data, os.path.join(input_dir, 'graph.pkl')) + print(f"Save processed graph to {os.path.join(input_dir, 'graph.pkl')}, cost {time.time() - begin} seconds") + + dataset_mask = kernel.make_mask([data]) + batch, subgraph = collate_fn(dataset_mask) + sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index = subgraph + + output = kernel.model(batch.x.to(kernel.device), batch.edge_index.to(kernel.device), + batch.edge_attr.to(kernel.device), + batch.batch.to(kernel.device), + sub_atom_idx.to(kernel.device), sub_edge_idx.to(kernel.device), + sub_edge_ang.to(kernel.device), sub_index.to(kernel.device), + huge_structure=args.huge_structure) + + label = batch.label + mask = batch.mask + output = output.cpu().reshape(label.shape) + + assert label.shape == output.shape == mask.shape + mse = torch.pow(label - output, 2) + mae = torch.abs(label - output) + + print() + for index_orb, orbital_single in enumerate(kernel.orbital): + if index_orb != 0: + print('================================================================') + print('orbital:', orbital_single) + if kernel.spinful == False: + print(f'mse: {torch.masked_select(mse[:, index_orb], mask[:, index_orb]).mean().item()}, ' + f'mae: {torch.masked_select(mae[:, index_orb], mask[:, index_orb]).mean().item()}') + else: + for index_soc, str_soc in enumerate([ + 'left_up_real', 'left_up_imag', 'right_down_real', 'right_down_imag', + 'right_up_real', 'right_up_imag', 'left_down_real', 'left_down_imag', + ]): + if index_soc != 0: + print('----------------------------------------------------------------') + print(str_soc, ':') + index_out = index_orb * 8 + index_soc + print(f'mse: {torch.masked_select(mse[:, index_out], mask[:, index_out]).mean().item()}, ' + f'mae: {torch.masked_select(mae[:, index_out], mask[:, index_out]).mean().item()}') + + if args.save_csv: + edge_stru_index = torch.squeeze(batch.batch[batch.edge_index[0]]).numpy() + edge_slices = torch.tensor(batch.__slices__['x'])[edge_stru_index].view(-1, 1) + atom_ids = torch.squeeze(batch.edge_index.T - edge_slices).tolist() + atomic_numbers = torch.squeeze(kernel.index_to_Z[batch.x[batch.edge_index.T]]).tolist() + edge_infos = torch.squeeze(batch.edge_attr[:, :7].detach().cpu()).tolist() + + with open(os.path.join(kernel.config.get('basic', 'save_dir'), 'error_distance.csv'), 'w', newline='') as f: + writer = csv.writer(f) + writer.writerow(['index', 'atom_id', 'atomic_number', 'dist', 'atom1_x', 'atom1_y', 'atom1_z', + 'atom2_x', 'atom2_y', 'atom2_z'] + + ['target'] * kernel.out_fea_len + ['pred'] * kernel.out_fea_len + [ + 'mask'] * kernel.out_fea_len) + for index_edge in range(batch.edge_attr.shape[0]): + writer.writerow([ + index_edge, + atom_ids[index_edge], + atomic_numbers[index_edge], + *(edge_infos[index_edge]), + *(label[index_edge].tolist()), + *(output[index_edge].tolist()), + *(mask[index_edge].tolist()), + ]) + + +if __name__ == '__main__': + main() diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/inference.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/inference.py new file mode 100644 index 0000000000000000000000000000000000000000..e5a93fa9b8af1155a52fee361c07ea4db9af3f9f --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/inference.py @@ -0,0 +1,157 @@ +import os +import time +import subprocess as sp +import json + +import argparse + +from deeph import get_inference_config, rotate_back, abacus_parse +from deeph.preprocess import openmx_parse_overlap, get_rc +from deeph.inference import predict, predict_with_grad + + +def main(): + parser = argparse.ArgumentParser(description='Deep Hamiltonian') + parser.add_argument('--config', default=[], nargs='+', type=str, metavar='N') + args = parser.parse_args() + + print(f'User config name: {args.config}') + config = get_inference_config(args.config) + + work_dir = os.path.abspath(config.get('basic', 'work_dir')) + OLP_dir = os.path.abspath(config.get('basic', 'OLP_dir')) + interface = config.get('basic', 'interface') + abacus_suffix = str(config.get('basic', 'abacus_suffix', fallback='ABACUS')) + task = json.loads(config.get('basic', 'task')) + assert isinstance(task, list) + eigen_solver = config.get('basic', 'eigen_solver') + disable_cuda = config.getboolean('basic', 'disable_cuda') + device = config.get('basic', 'device') + huge_structure = config.getboolean('basic', 'huge_structure') + restore_blocks_py = config.getboolean('basic', 'restore_blocks_py') + gen_rc_idx = config.getboolean('basic', 'gen_rc_idx') + gen_rc_by_idx = config.get('basic', 'gen_rc_by_idx') + with_grad = config.getboolean('basic', 'with_grad') + julia_interpreter = config.get('interpreter', 'julia_interpreter', fallback='') + python_interpreter = config.get('interpreter', 'python_interpreter', fallback='') + radius = config.getfloat('graph', 'radius') + + if 5 in task: + if eigen_solver in ['sparse_jl', 'dense_jl']: + assert julia_interpreter, "Please specify julia_interpreter to use Julia code to calculate eigenpairs" + elif eigen_solver in ['dense_py']: + assert python_interpreter, "Please specify python_interpreter to use Python code to calculate eigenpairs" + else: + raise ValueError(f"Unknown eigen_solver: {eigen_solver}") + if 3 in task and not restore_blocks_py: + assert julia_interpreter, "Please specify julia_interpreter to use Julia code to rearrange matrix blocks" + + if with_grad: + assert restore_blocks_py is True + assert 4 not in task + assert 5 not in task + + os.makedirs(work_dir, exist_ok=True) + config.write(open(os.path.join(work_dir, 'config.ini'), "w")) + + + if not restore_blocks_py: + cmd3_post = f"{julia_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'inference', 'restore_blocks.jl')} " \ + f"--input_dir {work_dir} --output_dir {work_dir}" + + if eigen_solver == 'sparse_jl': + cmd5 = f"{julia_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'inference', 'sparse_calc.jl')} " \ + f"--input_dir {work_dir} --output_dir {work_dir} --config {config.get('basic', 'sparse_calc_config')}" + elif eigen_solver == 'dense_jl': + cmd5 = f"{julia_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'inference', 'dense_calc.jl')} " \ + f"--input_dir {work_dir} --output_dir {work_dir} --config {config.get('basic', 'sparse_calc_config')}" + elif eigen_solver == 'dense_py': + cmd5 = f"{python_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'inference', 'dense_calc.py')} " \ + f"--input_dir {work_dir} --output_dir {work_dir} --config {config.get('basic', 'sparse_calc_config')}" + else: + raise ValueError(f"Unknown eigen_solver: {eigen_solver}") + + print(f"\n~~~~~~~ 1.parse_Overlap\n") + print(f"\n~~~~~~~ 2.get_local_coordinate\n") + print(f"\n~~~~~~~ 3.get_pred_Hamiltonian\n") + if not restore_blocks_py: + print(f"\n~~~~~~~ 3_post.restore_blocks, command: \n{cmd3_post}\n") + print(f"\n~~~~~~~ 4.rotate_back\n") + print(f"\n~~~~~~~ 5.sparse_calc, command: \n{cmd5}\n") + + if 1 in task: + begin = time.time() + print(f"\n####### Begin 1.parse_Overlap") + if interface == 'openmx': + assert os.path.exists(os.path.join(OLP_dir, 'openmx.out')), "Necessary files could not be found in OLP_dir" + assert os.path.exists(os.path.join(OLP_dir, 'output')), "Necessary files could not be found in OLP_dir" + openmx_parse_overlap(OLP_dir, work_dir) + elif interface == 'abacus': + print("Output subdirectories:", "OUT." + abacus_suffix) + assert os.path.exists(os.path.join(OLP_dir, 'SR.csr')), "Necessary files could not be found in OLP_dir" + assert os.path.exists(os.path.join(OLP_dir, f'OUT.{abacus_suffix}')), "Necessary files could not be found in OLP_dir" + abacus_parse(OLP_dir, work_dir, data_name=f'OUT.{abacus_suffix}', only_S=True) + assert os.path.exists(os.path.join(work_dir, "overlaps.h5")) + assert os.path.exists(os.path.join(work_dir, "lat.dat")) + assert os.path.exists(os.path.join(work_dir, "rlat.dat")) + assert os.path.exists(os.path.join(work_dir, "site_positions.dat")) + assert os.path.exists(os.path.join(work_dir, "orbital_types.dat")) + assert os.path.exists(os.path.join(work_dir, "element.dat")) + print('\n******* Finish 1.parse_Overlap, cost %d seconds\n' % (time.time() - begin)) + + if not with_grad and 2 in task: + begin = time.time() + print(f"\n####### Begin 2.get_local_coordinate") + get_rc(work_dir, work_dir, radius=radius, gen_rc_idx=gen_rc_idx, gen_rc_by_idx=gen_rc_by_idx, + create_from_DFT=config.getboolean('graph', 'create_from_DFT')) + assert os.path.exists(os.path.join(work_dir, "rc.h5")) + print('\n******* Finish 2.get_local_coordinate, cost %d seconds\n' % (time.time() - begin)) + + if 3 in task: + begin = time.time() + print(f"\n####### Begin 3.get_pred_Hamiltonian") + trained_model_dir = config.get('basic', 'trained_model_dir') + if trained_model_dir[0] == '[' and trained_model_dir[-1] == ']': + trained_model_dir = json.loads(trained_model_dir) + if with_grad: + predict_with_grad(input_dir=work_dir, output_dir=work_dir, disable_cuda=disable_cuda, device=device, + huge_structure=huge_structure, trained_model_dirs=trained_model_dir) + else: + predict(input_dir=work_dir, output_dir=work_dir, disable_cuda=disable_cuda, device=device, + huge_structure=huge_structure, restore_blocks_py=restore_blocks_py, + trained_model_dirs=trained_model_dir) + if restore_blocks_py: + if with_grad: + assert os.path.exists(os.path.join(work_dir, "hamiltonians_grad_pred.h5")) + assert os.path.exists(os.path.join(work_dir, "hamiltonians_pred.h5")) + else: + assert os.path.exists(os.path.join(work_dir, "rh_pred.h5")) + else: + capture_output = sp.run(cmd3_post, shell=True, capture_output=False, encoding="utf-8") + assert capture_output.returncode == 0 + assert os.path.exists(os.path.join(work_dir, "rh_pred.h5")) + print('\n******* Finish 3.get_pred_Hamiltonian, cost %d seconds\n' % (time.time() - begin)) + + if 4 in task: + begin = time.time() + print(f"\n####### Begin 4.rotate_back") + rotate_back(input_dir=work_dir, output_dir=work_dir) + assert os.path.exists(os.path.join(work_dir, "hamiltonians_pred.h5")) + print('\n******* Finish 4.rotate_back, cost %d seconds\n' % (time.time() - begin)) + + if 5 in task: + begin = time.time() + print(f"\n####### Begin 5.sparse_calc") + capture_output = sp.run(cmd5, shell=True, capture_output=False, encoding="utf-8") + assert capture_output.returncode == 0 + if eigen_solver in ['sparse_jl']: + assert os.path.exists(os.path.join(work_dir, "sparse_matrix.jld")) + print('\n******* Finish 5.sparse_calc, cost %d seconds\n' % (time.time() - begin)) + + +if __name__ == '__main__': + main() diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/preprocess.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/preprocess.py new file mode 100644 index 0000000000000000000000000000000000000000..bd518fac80f131fe913964854719fa7ad2629f3a --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/preprocess.py @@ -0,0 +1,199 @@ +import os +import subprocess as sp +import time + +import numpy as np +import argparse +from pathos.multiprocessing import ProcessingPool as Pool + +from deeph import get_preprocess_config, get_rc, get_rh, abacus_parse, siesta_parse + + +def collect_magmom_from_openmx(input_dir, output_dir, num_atom, mag_element): + magmom_data = np.zeros((num_atom, 4)) + + cmd = f'grep --text -A {num_atom + 3} "Total spin moment" {os.path.join(input_dir, "openmx.scfout")}' + magmom_str = os.popen(cmd).read().splitlines() + # print("Total local magnetic moment:", magmom_str[0].split()[4]) + + for index in range(num_atom): + line = magmom_str[3 + index].split() + assert line[0] == str(index + 1) + element_str = line[1] + magmom_r = line[5] + magmom_theta = line[6] + magmom_phi = line[7] + magmom_data[index] = int(element_str in mag_element), magmom_r, magmom_theta, magmom_phi + + np.savetxt(os.path.join(output_dir, "magmom.txt"), magmom_data) + +def collect_magmom_from_abacus(input_dir, output_dir, abacus_suffix, num_atom, mag_element): #to use this feature, be sure to turn out_chg and out_mul in abacus INPUT file, if not, will use mag setting in STRU file, and this may loss accuracy or incorrect + magmom_data = np.zeros((num_atom, 4)) + + # using running_scf.log file with INPUT file out_chg and out_mul == 1 + cmd = f"grep 'Total Magnetism' {os.path.join(input_dir, 'OUT.' + abacus_suffix, 'running_scf.log')}" + datas = os.popen(cmd).read().strip().splitlines() + if datas: + for index, data in enumerate(datas): + element_str = data.split()[4] + x, y, z = map(float, data.split('(')[-1].split(')')[0].split(',')) + vector = np.array([x, y, z]) + r = np.linalg.norm(vector) + theta = np.degrees(np.arctan2(vector[1], vector[0])) + phi = np.degrees(np.arccos(vector[2] / r)) + magmom_data[index] = int(element_str in mag_element), r, theta, phi + else: # using STRU file magmom setting, THIS MAY CAUSE WRONG OUTPUT! + index_atom = 0 + with open(os.path.join(input_dir, "STRU"), 'r') as file: + lines = file.readlines() + for k in range(len(lines)): # k = line index + if lines[k].strip() == 'ATOMIC_POSITIONS': + kk = k + 2 # kk = current line index + while kk < len(lines): + if lines[kk] == "\n": # for if empty line between two elements, as ABACUS accepts + continue + element_str = lines[kk].strip() + element_amount = int(lines[kk + 2].strip()) + for j in range(element_amount): + line = lines[kk + 3 + j].strip().split() + if len(line) < 11: # check if magmom is included + raise ValueError('this line do not contain magmom: {} in this file: {}'.format(line, input_dir)) + if line[7] != "angle1" and line[8] != "angle1": # check if magmom is in angle mode + raise ValueError('mag in STRU should be mag * angle1 * angle2 *') + if line[6] == "mag": # for if 'm' is included + index_str = 7 + else: + index_str = 8 + magmom_data[index_atom] = int(element_str in mag_element), line[index_str], line[index_str + 2], line[index_str + 4] + index_atom += 1 + kk += 3 + element_amount + + np.savetxt(os.path.join(output_dir, "magmom.txt"), magmom_data) + +def main(): + parser = argparse.ArgumentParser(description='Deep Hamiltonian') + parser.add_argument('--config', default=[], nargs='+', type=str, metavar='N') + args = parser.parse_args() + + print(f'User config name: {args.config}') + config = get_preprocess_config(args.config) + + raw_dir = os.path.abspath(config.get('basic', 'raw_dir')) + processed_dir = os.path.abspath(config.get('basic', 'processed_dir')) + abacus_suffix = str(config.get('basic', 'abacus_suffix', fallback='ABACUS')) + target = config.get('basic', 'target') + interface = config.get('basic', 'interface') + local_coordinate = config.getboolean('basic', 'local_coordinate') + multiprocessing = config.getint('basic', 'multiprocessing') + get_S = config.getboolean('basic', 'get_S') + + julia_interpreter = config.get('interpreter', 'julia_interpreter') + + def make_cmd(input_dir, output_dir, target, interface, get_S): + if interface == 'openmx': + if target == 'hamiltonian': + cmd = f"{julia_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'preprocess', 'openmx_get_data.jl')} " \ + f"--input_dir {input_dir} --output_dir {output_dir} --save_overlap {str(get_S).lower()}" + elif target == 'density_matrix': + cmd = f"{julia_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'preprocess', 'openmx_get_data.jl')} " \ + f"--input_dir {input_dir} --output_dir {output_dir} --save_overlap {str(get_S).lower()} --if_DM true" + else: + raise ValueError('Unknown target: {}'.format(target)) + elif interface == 'siesta' or interface == 'abacus': + cmd = '' + elif interface == 'aims': + cmd = f"{julia_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'preprocess', 'aims_get_data.jl')} " \ + f"--input_dir {input_dir} --output_dir {output_dir} --save_overlap {str(get_S).lower()}" + else: + raise ValueError('Unknown interface: {}'.format(interface)) + return cmd + + os.chdir(raw_dir) + relpath_list = [] + abspath_list = [] + for root, dirs, files in os.walk('./'): + if (interface == 'openmx' and 'openmx.scfout' in files) or ( + interface == 'abacus' and 'OUT.' + abacus_suffix in dirs) or ( + interface == 'siesta' and any(['.HSX' in ifile for ifile in files])) or ( + interface == 'aims' and 'NoTB.dat' in files): + relpath_list.append(root) + abspath_list.append(os.path.abspath(root)) + + os.makedirs(processed_dir, exist_ok=True) + os.chdir(processed_dir) + print(f"Found {len(abspath_list)} directories to preprocess") + + def worker(index): + time_cost = time.time() - begin_time + current_block = index // nodes + if current_block < 1: + time_estimate = '?' + else: + num_blocks = (len(abspath_list) + nodes - 1) // nodes + time_estimate = time.localtime(time_cost / (current_block) * (num_blocks - current_block)) + time_estimate = time.strftime("%H:%M:%S", time_estimate) + print(f'\rPreprocessing No. {index + 1}/{len(abspath_list)} ' + f'[{time.strftime("%H:%M:%S", time.localtime(time_cost))}<{time_estimate}]...', end='') + abspath = abspath_list[index] + relpath = relpath_list[index] + os.makedirs(relpath, exist_ok=True) + cmd = make_cmd( + abspath, + os.path.abspath(relpath), + target=target, + interface=interface, + get_S=get_S, + ) + capture_output = sp.run(cmd, shell=True, capture_output=True, encoding="utf-8") + if capture_output.returncode != 0: + with open(os.path.join(os.path.abspath(relpath), 'error.log'), 'w') as f: + f.write(f'[stdout of cmd "{cmd}"]:\n\n{capture_output.stdout}\n\n\n' + f'[stderr of cmd "{cmd}"]:\n\n{capture_output.stderr}') + print(f'\nFailed to preprocess: {abspath}, ' + f'log file was saved to {os.path.join(os.path.abspath(relpath), "error.log")}') + return + + if interface == 'abacus': + print("Output subdirectories:", "OUT." + abacus_suffix) + abacus_parse(abspath, os.path.abspath(relpath), 'OUT.' + abacus_suffix) + elif interface == 'siesta': + siesta_parse(abspath, os.path.abspath(relpath)) + if local_coordinate: + get_rc(os.path.abspath(relpath), os.path.abspath(relpath), radius=config.getfloat('graph', 'radius'), + r2_rand=config.getboolean('graph', 'r2_rand'), + create_from_DFT=config.getboolean('graph', 'create_from_DFT'), neighbour_file='hamiltonians.h5') + get_rh(os.path.abspath(relpath), os.path.abspath(relpath), target) + if config.getboolean('magnetic_moment', 'parse_magnetic_moment'): + num_atom = np.loadtxt(os.path.join(os.path.abspath(relpath), 'element.dat')).shape[0] + if interface == 'openmx': + collect_magmom_from_openmx( + abspath, os.path.abspath(relpath), + num_atom, eval(config.get('magnetic_moment', 'magnetic_element'))) + elif interface == 'abacus': + collect_magmom_from_abacus( + abspath, os.path.abspath(relpath), abacus_suffix, + num_atom, eval(config.get('magnetic_moment', 'magnetic_element'))) + else: + raise ValueError('Magnetic moment can only be parsed from OpenMX or ABACUS output for now, but your interface is {}'.format(interface)) + + begin_time = time.time() + if multiprocessing != 0: + if multiprocessing > 0: + pool_dict = {'nodes': multiprocessing} + else: + pool_dict = {} + with Pool(**pool_dict) as pool: + nodes = pool.nodes + print(f'Use multiprocessing (nodes = {nodes})') + pool.map(worker, range(len(abspath_list))) + else: + nodes = 1 + for index in range(len(abspath_list)): + worker(index) + print(f'\nPreprocess finished in {time.time() - begin_time:.2f} seconds') + +if __name__ == '__main__': + main() diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/train.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/train.py new file mode 100644 index 0000000000000000000000000000000000000000..d4072790c7fb275a418ed8599ba75b20383e6143 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/train.py @@ -0,0 +1,23 @@ +import argparse + +from deeph import DeepHKernel, get_config + + +def main(): + parser = argparse.ArgumentParser(description='Deep Hamiltonian') + parser.add_argument('--config', default=[], nargs='+', type=str, metavar='N') + args = parser.parse_args() + + print(f'User config name: {args.config}') + config = get_config(args.config) + only_get_graph = config.getboolean('basic', 'only_get_graph') + kernel = DeepHKernel(config) + train_loader, val_loader, test_loader, transform = kernel.get_dataset(only_get_graph) + if only_get_graph: + return + kernel.build_model() + kernel.set_train() + kernel.train(train_loader, val_loader, test_loader) + +if __name__ == '__main__': + main() diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/utils.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..72729ac1360957e91cc1f361afb0f02795a8bfd2 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/utils.py @@ -0,0 +1,213 @@ +import os +import shutil +import sys +from configparser import ConfigParser +from inspect import signature + +import numpy as np +import scipy +import torch +from torch import nn, package +import h5py + + +def print_args(args): + for k, v in args._get_kwargs(): + print('{} = {}'.format(k, v)) + print('') + + +class Logger(object): + def __init__(self, filename): + self.terminal = sys.stdout + self.log = open(filename, "a", buffering=1) + + def write(self, message): + self.terminal.write(message) + self.log.write(message) + + def flush(self): + pass + + +class MaskMSELoss(nn.Module): + def __init__(self) -> None: + super(MaskMSELoss, self).__init__() + + def forward(self, input: torch.Tensor, target: torch.Tensor, mask: torch.Tensor) -> torch.Tensor: + assert input.shape == target.shape == mask.shape + mse = torch.pow(input - target, 2) + mse = torch.masked_select(mse, mask).mean() + + return mse + + +class MaskMAELoss(nn.Module): + def __init__(self) -> None: + super(MaskMAELoss, self).__init__() + + def forward(self, input: torch.Tensor, target: torch.Tensor, mask: torch.Tensor) -> torch.Tensor: + assert input.shape == target.shape == mask.shape + mae = torch.abs(input - target) + mae = torch.masked_select(mae, mask).mean() + + return mae + + +class LossRecord: + def __init__(self): + self.reset() + + def reset(self): + self.last_val = 0 + self.avg = 0 + self.sum = 0 + self.count = 0 + + def update(self, val, num=1): + self.last_val = val + self.sum += val * num + self.count += num + self.avg = self.sum / self.count + + +def if_integer(string): + try: + int(string) + return True + except ValueError: + return False + + +class Transform: + def __init__(self, tensor=None, mask=None, normalizer=False, boxcox=False): + self.normalizer = normalizer + self.boxcox = boxcox + if normalizer: + raise NotImplementedError + self.mean = abs(tensor).sum(dim=0) / mask.sum(dim=0) + self.std = None + print(f'[normalizer] mean: {self.mean}, std: {self.std}') + if boxcox: + raise NotImplementedError + _, self.opt_lambda = scipy.stats.boxcox(tensor.double()) + print('[boxcox] optimal lambda value:', self.opt_lambda) + + def tran(self, tensor): + if self.boxcox: + tensor = scipy.special.boxcox(tensor, self.opt_lambda) + if self.normalizer: + tensor = (tensor - self.mean) / self.std + return tensor + + def inv_tran(self, tensor): + if self.normalizer: + tensor = tensor * self.std + self.mean + if self.boxcox: + tensor = scipy.special.inv_boxcox(tensor, self.opt_lambda) + return tensor + + def state_dict(self): + result = {'normalizer': self.normalizer, + 'boxcox': self.boxcox} + if self.normalizer: + result['mean'] = self.mean + result['std'] = self.std + if self.boxcox: + result['opt_lambda'] = self.opt_lambda + return result + + def load_state_dict(self, state_dict): + self.normalizer = state_dict['normalizer'] + self.boxcox = state_dict['boxcox'] + if self.normalizer: + self.mean = state_dict['mean'] + self.std = state_dict['std'] + print(f'Load state dict, mean: {self.mean}, std: {self.std}') + if self.boxcox: + self.opt_lambda = state_dict['opt_lambda'] + print('Load state dict, optimal lambda value:', self.opt_lambda) + + +def save_model(state, model_dict, model_state_dict, path, is_best): + model_dir = os.path.join(path, 'model.pt') + package_dict = {} + if 'verbose' in list(signature(package.PackageExporter.__init__).parameters.keys()): + package_dict['verbose'] = False + with package.PackageExporter(model_dir, **package_dict) as exp: + exp.intern('deeph.**') + exp.extern([ + 'scipy.**', 'numpy.**', 'torch_geometric.**', 'sklearn.**', + 'torch_scatter.**', 'torch_sparse.**', 'torch_sparse.**', 'torch_cluster.**', 'torch_spline_conv.**', + 'pyparsing', 'jinja2', 'sys', 'mkl', 'io', 'setuptools.**', 'rdkit.Chem', 'tqdm', + '__future__', '_operator', '_ctypes', 'six.moves.urllib', 'ase', 'matplotlib.pyplot', 'sympy', 'networkx', + ]) + exp.save_pickle('checkpoint', 'model.pkl', state | model_dict) + torch.save(state | model_state_dict, os.path.join(path, 'state_dict.pkl')) + if is_best: + shutil.copyfile(os.path.join(path, 'model.pt'), os.path.join(path, 'best_model.pt')) + shutil.copyfile(os.path.join(path, 'state_dict.pkl'), os.path.join(path, 'best_state_dict.pkl')) + + +def write_ham_h5(hoppings_dict, path): + fid = h5py.File(path, "w") + for k, v in hoppings_dict.items(): + fid[k] = v + fid.close() + + +def write_ham_npz(hoppings_dict, path): + np.savez(path, **hoppings_dict) + + +def write_ham(hoppings_dict, path): + os.makedirs(path, exist_ok=True) + for key_term, matrix in hoppings_dict.items(): + np.savetxt(os.path.join(path, f'{key_term}_real.dat'), matrix) + + +def get_config(args): + config = ConfigParser() + config.read(os.path.join(os.path.dirname(__file__), 'default.ini')) + for config_file in args: + assert os.path.exists(config_file) + config.read(config_file) + if config['basic']['target'] == 'O_ij': + assert config['basic']['O_component'] in ['H_minimum', 'H_minimum_withNA', 'H', 'Rho'] + if config['basic']['target'] == 'E_ij': + assert config['basic']['energy_component'] in ['xc', 'delta_ee', 'both', 'summation', 'E_ij'] + else: + assert config['hyperparameter']['criterion'] in ['MaskMSELoss'] + assert config['basic']['target'] in ['hamiltonian'] + assert config['basic']['interface'] in ['h5', 'h5_rc_only', 'h5_Eij', 'npz', 'npz_rc_only'] + assert config['network']['aggr'] in ['add', 'mean', 'max'] + assert config['network']['distance_expansion'] in ['GaussianBasis', 'BesselBasis', 'ExpBernsteinBasis'] + assert config['network']['normalization'] in ['BatchNorm', 'LayerNorm', 'PairNorm', 'InstanceNorm', 'GraphNorm', + 'DiffGroupNorm', 'None'] + assert config['network']['atom_update_net'] in ['CGConv', 'GAT', 'PAINN'] + assert config['hyperparameter']['optimizer'] in ['sgd', 'sgdm', 'adam', 'adamW', 'adagrad', 'RMSprop', 'lbfgs'] + assert config['hyperparameter']['lr_scheduler'] in ['', 'MultiStepLR', 'ReduceLROnPlateau', 'CyclicLR'] + + return config + + +def get_inference_config(*args): + config = ConfigParser() + config.read(os.path.join(os.path.dirname(__file__), 'inference', 'inference_default.ini')) + for config_file in args: + config.read(config_file) + assert config['basic']['interface'] in ['openmx', 'abacus'] + + return config + + +def get_preprocess_config(*args): + config = ConfigParser() + config.read(os.path.join(os.path.dirname(__file__), 'preprocess', 'preprocess_default.ini')) + for config_file in args: + config.read(config_file) + assert config['basic']['target'] in ['hamiltonian', 'density_matrix', 'phiVdphi'] + assert config['basic']['interface'] in ['openmx', 'abacus', 'aims', 'siesta'] + assert if_integer(config['basic']['multiprocessing']), "value of multiprocessing must be an integer" + + return config diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/stderr.txt b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/pred_ham_std/stderr.txt new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/rc.h5 b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/rc.h5 new file mode 100644 index 0000000000000000000000000000000000000000..e6b98989e32d629990fc19443be529407805dee7 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/rc.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:02874eaa094e453bc3638de0efea7186ca0c1a9d9e212c1aaac2999d5343704c +size 1065104 diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/rh.h5 b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/rh.h5 new file mode 100644 index 0000000000000000000000000000000000000000..9aec2d4fb4201f18e95eded42c992da2a81c9511 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/rh.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f5289fc9b19cad0a621bf3a85dd0af86c9541e23ae88b6536451a5e5831d0bef +size 4141696 diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/rh_pred.h5 b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/rh_pred.h5 new file mode 100644 index 0000000000000000000000000000000000000000..68393bdb65f8b18b2d1170d0cad58b8d17f38f01 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/rh_pred.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b5ac5bd0de9f166e752756e87e1cb2924dcfd14758109b8096209173718860ab +size 4133504 diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/rlat.dat b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/site_positions.dat b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..efcc7d41cc356bbc0c8aa6e5f2126ea1a959e366 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 8.917499994284623366e-01 1.783499998856923785e+00 2.675249998285386344e+00 1.783499998856923785e+00 2.675249998285386344e+00 3.566999997713848014e+00 4.458749997142310129e+00 0.000000000000000000e+00 8.917499994284623366e-01 1.783499998856923785e+00 2.675249998285386344e+00 1.783499998856923785e+00 2.675249998285386344e+00 3.566999997713848014e+00 4.458749997142310129e+00 +0.000000000000000000e+00 8.917499994284623366e-01 1.783499998856923785e+00 2.675249998285386344e+00 0.000000000000000000e+00 8.917499994284623366e-01 1.783499998856923785e+00 2.675249998285386344e+00 1.783499998856923785e+00 2.675249998285386344e+00 3.566999997713848014e+00 4.458749997142310129e+00 1.783499998856923785e+00 2.675249998285386344e+00 3.566999997713848014e+00 4.458749997142310129e+00 +0.000000000000000000e+00 8.917499994284623366e-01 0.000000000000000000e+00 8.917499994284623366e-01 1.783499998856923785e+00 2.675249998285386344e+00 1.783499998856923785e+00 2.675249998285386344e+00 1.783499998856923785e+00 2.675249998285386344e+00 1.783499998856923785e+00 2.675249998285386344e+00 3.566999997713848014e+00 4.458749997142310129e+00 3.566999997713848014e+00 4.458749997142310129e+00 diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/calc.py b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9f50c291c045c6768c86ebb79bc4744ba6cebb57 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/example/diamond/1_data_prepare/data/bands/sc/reconstruction/hpro.log b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..57a8fa0766e446e7a2d3eb7dd5771e28559f5b69 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1184 blocks + 10%|████ | 119/1184 [00:18<02:49, 6.26it/s] + 20%|████████ | 238/1184 [00:33<02:07, 7.40it/s] + 30%|████████████ | 357/1184 [00:48<01:49, 7.55it/s] + 40%|████████████████ | 476/1184 [01:03<01:33, 7.60it/s] + 50%|████████████████████ | 595/1184 [01:20<01:19, 7.40it/s] + 60%|████████████████████████ | 714/1184 [01:35<01:02, 7.56it/s] + 70%|████████████████████████████▏ | 833/1184 [01:54<00:49, 7.09it/s] + 80%|████████████████████████████████▏ | 952/1184 [02:12<00:33, 6.93it/s] + 90%|████████████████████████████████████▏ | 1071/1184 [02:27<00:15, 7.25it/s] +100%|████████████████████████████████████████| 1184/1184 [02:42<00:00, 7.27it/s] +Done, elapsed time: 162.8s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:46 + diff --git a/example/diamond/1_data_prepare/data/bands/sc/scf/VSC b/example/diamond/1_data_prepare/data/bands/sc/scf/VSC new file mode 100644 index 0000000000000000000000000000000000000000..2c6f774afad3455505b65d7728846f291e361d40 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/scf/VSC @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14aa36f1c070d748316ddbb0eba85efbd5c42777f6815c72ffd0c81e181ad14b +size 1080948 diff --git a/example/diamond/1_data_prepare/data/bands/sc/scf/bands.dat b/example/diamond/1_data_prepare/data/bands/sc/scf/bands.dat new file mode 100644 index 0000000000000000000000000000000000000000..95268e107363cfd216e4a6a0b86950d451dd7087 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/scf/bands.dat @@ -0,0 +1,5628 @@ + &plot nbnd= 160, nks= 331 / + 0.000000 0.000000 0.000000 + -8.114 -2.337 -2.337 -2.337 -2.337 -0.010 -0.010 -0.010 -0.010 0.602 + 0.602 0.602 0.602 0.602 0.602 7.072 7.072 7.072 7.072 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0.30000000 0.30000000 0.30000000 1.0 + 0.31666667 0.31666667 0.31666667 1.0 + 0.33333333 0.33333333 0.33333333 1.0 + 0.35000000 0.35000000 0.35000000 1.0 + 0.36666667 0.36666667 0.36666667 1.0 + 0.38333333 0.38333333 0.38333333 1.0 + 0.40000000 0.40000000 0.40000000 1.0 + 0.41666667 0.41666667 0.41666667 1.0 + 0.43333333 0.43333333 0.43333333 1.0 + 0.45000000 0.45000000 0.45000000 1.0 + 0.46666667 0.46666667 0.46666667 1.0 + 0.48333333 0.48333333 0.48333333 1.0 + 0.50000000 0.50000000 0.50000000 1.0 diff --git a/example/diamond/1_data_prepare/data/bands/sc/scf/bands.out b/example/diamond/1_data_prepare/data/bands/sc/scf/bands.out new file mode 100644 index 0000000000000000000000000000000000000000..f2a264c27fc10ff3843d22ca09c3143c6f35c54c --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/scf/bands.out @@ -0,0 +1,186 @@ + + Program PWSCF v.7.2 starts on 1Mar2026 at 16:24:15 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 6452 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + Atomic positions and unit cell read from directory: + ./diamond.save/ + Atomic positions from file used, from input discarded + + Found identity + ( 0.0000 0.0000 0.5000) symmetry + This is a supercell, fractional translations are disabled + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + one sub-group per band group will be used + custom distributed-memory algorithm (size of sub-group: 2* 2 procs) + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 53 4813 4813 727 + Max 189 189 56 4816 4816 728 + Sum 1507 1507 433 38517 38517 5817 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 6.7407 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 160 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.000000 1.000000 ) + a(2) = ( 1.000000 0.000000 1.000000 ) + a(3) = ( 1.000000 1.000000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.500000 0.500000 0.500000 ) + b(2) = ( 0.500000 -0.500000 0.500000 ) + b(3) = ( 0.500000 0.500000 -0.500000 ) + + + PseudoPot. # 1 for C read from file: + ../../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + 24 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + 3 C tau( 3) = ( 1.5000000 1.5000000 2.0000000 ) + 4 C tau( 4) = ( 0.7500000 0.7500000 0.2500000 ) + 5 C tau( 5) = ( 0.5000000 0.0000000 0.5000000 ) + 6 C tau( 6) = ( 0.7500000 0.2500000 0.7500000 ) + 7 C tau( 7) = ( 1.0000000 0.5000000 0.5000000 ) + 8 C tau( 8) = ( 1.2500000 0.7500000 0.7500000 ) + 9 C tau( 9) = ( 0.0000000 0.5000000 0.5000000 ) + 10 C tau( 10) = ( 0.2500000 0.7500000 0.7500000 ) + 11 C tau( 11) = ( 0.5000000 1.0000000 0.5000000 ) + 12 C tau( 12) = ( 0.7500000 1.2500000 0.7500000 ) + 13 C tau( 13) = ( 0.5000000 0.5000000 1.0000000 ) + 14 C tau( 14) = ( 0.7500000 0.7500000 1.2500000 ) + 15 C tau( 15) = ( 1.0000000 1.0000000 1.0000000 ) + 16 C tau( 16) = ( 1.2500000 1.2500000 1.2500000 ) + + number of k points= 331 + + Number of k-points >= 100: set verbosity='high' to print them. + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 11.93 MB + + Estimated total dynamical RAM > 95.46 MB + + The potential is recalculated from file : + ./diamond.save/charge-density + + Starting wfcs are 64 randomized atomic wfcs + 96 random wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.56E-09, avg # of iterations = 35.0 + + total cpu time spent up to now is 1019.5 secs + + End of band structure calculation + + Number of k-points >= 100: set verbosity='high' to print the bands. + + Writing all to output data dir ./diamond.save/ + + init_run : 0.06s CPU 0.08s WALL ( 1 calls) + electrons : 932.35s CPU 1019.31s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + potinit : 0.00s CPU 0.02s WALL ( 1 calls) + hinit0 : 0.02s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 932.35s CPU 1019.31s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.16s CPU 0.16s WALL ( 331 calls) + init_us_2:cp : 0.15s CPU 0.16s WALL ( 331 calls) + cegterg : 904.33s CPU 986.69s WALL ( 692 calls) + + Called by *egterg: + cdiaghg : 378.00s CPU 405.92s WALL ( 11900 calls) + h_psi : 273.81s CPU 327.12s WALL ( 12592 calls) + g_psi : 1.15s CPU 1.19s WALL ( 11569 calls) + + Called by h_psi: + h_psi:calbec : 23.10s CPU 24.25s WALL ( 12592 calls) + vloc_psi : 223.81s CPU 274.56s WALL ( 12592 calls) + add_vuspsi : 23.89s CPU 24.21s WALL ( 12592 calls) + + General routines + calbec : 23.01s CPU 24.19s WALL ( 12592 calls) + fft : 0.00s CPU 0.01s WALL ( 11 calls) + fftw : 208.77s CPU 256.39s WALL ( 1649460 calls) + davcio : 0.09s CPU 0.87s WALL ( 662 calls) + + Parallel routines + + PWSCF : 15m34.14s CPU 17m 5.27s WALL + + + This run was terminated on: 16:41:20 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/example/diamond/1_data_prepare/data/bands/sc/scf/bands_pp.in b/example/diamond/1_data_prepare/data/bands/sc/scf/bands_pp.in new file mode 100644 index 0000000000000000000000000000000000000000..cc69d0c2e63096f9f1a225965ad22dfbbbd2c7ee --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/scf/bands_pp.in @@ -0,0 +1,5 @@ +&BANDS + prefix = 'diamond' + outdir = './' + filband = 'bands.dat' +/ diff --git a/example/diamond/1_data_prepare/data/bands/sc/scf/bands_pp.out b/example/diamond/1_data_prepare/data/bands/sc/scf/bands_pp.out new file mode 100644 index 0000000000000000000000000000000000000000..c0aa5f12d4f159d31982bc65c38ce9395d5edb22 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/scf/bands_pp.out @@ -0,0 +1,47857 @@ + + Program BANDS v.7.2 starts on 1Mar2026 at 16:41:20 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 1090 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 1507 1507 433 38517 38517 5817 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 + high-symmetry point: 0.0000 0.5000 0.0000 x coordinate 0.5000 + high-symmetry point: 0.2500 0.5000 0.0000 x coordinate 0.7500 + high-symmetry point: 0.3750 0.3750 0.0000 x coordinate 0.9268 + high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.4571 + high-symmetry point: 0.2500 0.2500 0.2500 x coordinate 1.8901 + high-symmetry point: 0.1250 0.5000 0.1250 x coordinate 2.1963 + high-symmetry point: 0.2500 0.5000 0.0000 x coordinate 2.3731 + high-symmetry point: 0.2500 0.2500 0.2500 x coordinate 2.7266 + high-symmetry point: 0.3750 0.3750 0.0000 x coordinate 3.0328 + high-symmetry point: 0.1250 0.5000 0.1250 x coordinate 3.3390 + high-symmetry point: 0.0000 0.5000 0.0000 x coordinate 3.5158 + + Plottable bands (eV) written to file bands.dat.gnu + Bands written to file bands.dat + + ************************************************************************** + + xk=( 0.00000, 0.00000, 0.00000 ) + + point group T_d (-43m) + there are 5 classes + the character table: + + E 8C3 3C2 6S4 6s_d +A_1 1.00 1.00 1.00 1.00 1.00 +A_2 1.00 1.00 1.00 -1.00 -1.00 +E 2.00 -1.00 2.00 0.00 0.00 +T_1 3.00 0.00 -1.00 1.00 -1.00 +T_2 3.00 0.00 -1.00 -1.00 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 8C3 5 7 8 6 12 9 10 11 + + 3C2 2 3 4 + + 6S4 15 16 20 19 23 24 + + 6s_d 13 14 17 18 21 22 + + + Band symmetry, T_d (-43m) point group: + + e( 1 - 1) = -8.11371 eV 1 --> A_1 G_1 P_1 + e( 2 - 5) = -2.33657 eV 4 --> A_1 G_1 P_1 + e( 2 - 5) = -2.33657 eV 4 --> T_2 G_15 P_4 + e( 6 - 9) = -0.01045 eV 4 --> A_1 G_1 P_1 + e( 6 - 9) = -0.01045 eV 4 --> T_2 G_15 P_4 + e( 10 - 15) = 0.60199 eV 6 --> A_1 G_1 P_1 + e( 10 - 15) = 0.60199 eV 6 --> E G_12 P_3 + e( 10 - 15) = 0.60199 eV 6 --> T_2 G_15 P_4 + e( 16 - 21) = 7.07233 eV 6 --> T_1 G_25 P_5 + e( 16 - 21) = 7.07233 eV 6 --> T_2 G_15 P_4 + e( 22 - 29) = 10.58422 eV 8 --> E G_12 P_3 + e( 22 - 29) = 10.58422 eV 8 --> T_1 G_25 P_5 + e( 22 - 29) = 10.58422 eV 8 --> T_2 G_15 P_4 + e( 30 - 32) = 13.39349 eV 3 --> T_2 G_15 P_4 + e( 33 - 38) = 18.19762 eV 6 --> A_1 G_1 P_1 + e( 33 - 38) = 18.19762 eV 6 --> E G_12 P_3 + e( 33 - 38) = 18.19762 eV 6 --> T_2 G_15 P_4 + e( 39 - 41) = 19.01943 eV 3 --> T_2 G_15 P_4 + e( 42 - 49) = 21.90400 eV 8 --> E G_12 P_3 + e( 42 - 49) = 21.90400 eV 8 --> T_1 G_25 P_5 + e( 42 - 49) = 21.90400 eV 8 --> T_2 G_15 P_4 + e( 50 - 53) = 22.26972 eV 4 --> A_1 G_1 P_1 + e( 50 - 53) = 22.26972 eV 4 --> T_2 G_15 P_4 + e( 54 - 54) = 26.70229 eV 1 --> A_1 G_1 P_1 + e( 55 - 58) = 29.11317 eV 4 --> A_1 G_1 P_1 + e( 55 - 58) = 29.11317 eV 4 --> T_2 G_15 P_4 + e( 59 - 64) = 30.22586 eV 6 --> T_1 G_25 P_5 + e( 59 - 64) = 30.22586 eV 6 --> T_2 G_15 P_4 + e( 65 - 65) = 32.66846 eV 1 --> A_1 G_1 P_1 + e( 66 - 69) = 35.29776 eV 4 --> A_1 G_1 P_1 + e( 66 - 69) = 35.29776 eV 4 --> T_2 G_15 P_4 + e( 70 - 75) = 36.64173 eV 6 --> A_1 G_1 P_1 + e( 70 - 75) = 36.64173 eV 6 --> E G_12 P_3 + e( 70 - 75) = 36.64173 eV 6 --> T_2 G_15 P_4 + e( 76 - 79) = 37.57316 eV 4 --> A_1 G_1 P_1 + e( 76 - 79) = 37.57316 eV 4 --> T_2 G_15 P_4 + e( 80 - 87) = 39.43393 eV 8 --> E G_12 P_3 + e( 80 - 87) = 39.43393 eV 8 --> T_1 G_25 P_5 + e( 80 - 87) = 39.43393 eV 8 --> T_2 G_15 P_4 + e( 88 - 89) = 40.22043 eV 2 --> E G_12 P_3 + e( 90 - 92) = 40.99257 eV 3 --> T_2 G_15 P_4 + e( 93 - 98) = 45.92212 eV 6 --> T_1 G_25 P_5 + e( 93 - 98) = 45.92212 eV 6 --> T_2 G_15 P_4 + e( 99 -106) = 47.71211 eV 8 --> E G_12 P_3 + e( 99 -106) = 47.71211 eV 8 --> T_1 G_25 P_5 + e( 99 -106) = 47.71211 eV 8 --> T_2 G_15 P_4 + e(107 -107) = 48.18028 eV 1 --> A_1 G_1 P_1 + e(108 -113) = 51.92077 eV 6 --> A_2 G_2 P_2 + e(108 -113) = 51.92077 eV 6 --> E G_12 P_3 + e(108 -113) = 51.92077 eV 6 --> T_1 G_25 P_5 + e(114 -117) = 59.44354 eV 4 --> A_1 G_1 P_1 + e(114 -117) = 59.44354 eV 4 --> T_2 G_15 P_4 + e(118 -120) = 60.71283 eV 3 --> T_2 G_15 P_4 + e(121 -126) = 62.24794 eV 6 --> T_1 G_25 P_5 + e(121 -126) = 62.24794 eV 6 --> T_2 G_15 P_4 + e(127 -132) = 62.34298 eV 6 --> A_1 G_1 P_1 + e(127 -132) = 62.34298 eV 6 --> E G_12 P_3 + e(127 -132) = 62.34298 eV 6 --> T_2 G_15 P_4 + e(133 -138) = 63.39634 eV 6 --> T_1 G_25 P_5 + e(133 -138) = 63.39634 eV 6 --> T_2 G_15 P_4 + e(139 -144) = 66.60273 eV 6 --> A_1 G_1 P_1 + e(139 -144) = 66.60273 eV 6 --> E G_12 P_3 + e(139 -144) = 66.60273 eV 6 --> T_2 G_15 P_4 + e(145 -152) = 66.81356 eV 8 --> E G_12 P_3 + e(145 -152) = 66.81356 eV 8 --> T_1 G_25 P_5 + e(145 -152) = 66.81356 eV 8 --> T_2 G_15 P_4 + e(153 -156) = 69.87907 eV 4 --> A_1 G_1 P_1 + e(153 -156) = 69.87907 eV 4 --> T_2 G_15 P_4 + e(157 -160) = 70.61807 eV 4 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.01667, 0.00000 ) + + point group C_2v (mm2) + there are 4 classes + the character table: + + E C2 s_v s_v' +A_1 1.00 1.00 1.00 1.00 +A_2 1.00 1.00 -1.00 -1.00 +B_1 1.00 -1.00 1.00 -1.00 +B_2 1.00 -1.00 -1.00 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + C2 2 + + s_v 4 + + s_v' 3 + + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.11114 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.34377 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.34377 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.34377 eV 4 --> B_2 D_4 S_4 + e( 6 - 9) = 0.00126 eV 4 --> 2 A_1 D_1 S_1 + e( 6 - 9) = 0.00126 eV 4 --> B_1 D_3 S_3 + e( 6 - 9) = 0.00126 eV 4 --> B_2 D_4 S_4 + e( 10 - 10) = 0.33598 eV 1 --> A_1 D_1 S_1 + e( 11 - 14) = 0.60408 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.60408 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.60408 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.60408 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 0.87083 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 7.06882 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 7.06882 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 7.06882 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 7.06882 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.07536 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.07536 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.57494 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.57494 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.57494 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.58361 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.58361 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.58361 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 13.38236 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 13.38236 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.38708 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 18.11809 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.20973 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.20973 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.20973 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.20973 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.28587 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 19.01734 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.03278 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.03278 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.90408 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.90408 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.90408 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 21.90760 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 21.90760 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 21.90760 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.27508 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.27508 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.27508 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.70453 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.11296 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.11296 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.11296 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 30.21922 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 30.21922 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 30.22935 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 30.22935 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 30.22935 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 30.22935 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.67311 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 35.28764 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 35.28764 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 35.28764 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.59839 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.64445 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.64445 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.64445 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.64445 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.69832 eV 1 --> A_1 D_1 S_1 + e( 76 - 79) = 37.57736 eV 4 --> 2 A_1 D_1 S_1 + e( 76 - 79) = 37.57736 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 37.57736 eV 4 --> B_2 D_4 S_4 + e( 80 - 83) = 39.41240 eV 4 --> 2 A_2 D_2 S_2 + e( 80 - 83) = 39.41240 eV 4 --> B_1 D_3 S_3 + e( 80 - 83) = 39.41240 eV 4 --> B_2 D_4 S_4 + e( 84 - 87) = 39.44384 eV 4 --> 2 A_1 D_1 S_1 + e( 84 - 87) = 39.44384 eV 4 --> B_1 D_3 S_3 + e( 84 - 87) = 39.44384 eV 4 --> B_2 D_4 S_4 + e( 88 - 88) = 39.98578 eV 1 --> A_1 D_1 S_1 + e( 89 - 89) = 40.22369 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 40.99861 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 40.99861 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 41.22051 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.91204 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.91204 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.91204 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.91204 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 45.93226 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 45.93226 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 47.72423 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 47.72423 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 47.72423 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 47.73895 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 47.73895 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 47.73895 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 48.20281 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 51.53443 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 51.94389 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 51.94389 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 51.94389 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 51.94389 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 52.31357 eV 1 --> A_2 D_2 S_2 + e(114 -117) = 59.43296 eV 4 --> 2 A_1 D_1 S_1 + e(114 -117) = 59.43296 eV 4 --> B_1 D_3 S_3 + e(114 -117) = 59.43296 eV 4 --> B_2 D_4 S_4 + e(118 -119) = 60.70417 eV 2 --> B_1 D_3 S_3 + e(118 -119) = 60.70417 eV 2 --> B_2 D_4 S_4 + e(120 -120) = 60.70899 eV 1 --> A_1 D_1 S_1 + e(121 -121) = 61.88565 eV 1 --> A_1 D_1 S_1 + e(122 -123) = 61.98351 eV 2 --> B_1 D_3 S_3 + e(122 -123) = 61.98351 eV 2 --> B_2 D_4 S_4 + e(124 -127) = 62.03156 eV 4 --> A_1 D_1 S_1 + e(124 -127) = 62.03156 eV 4 --> A_2 D_2 S_2 + e(124 -127) = 62.03156 eV 4 --> B_1 D_3 S_3 + e(124 -127) = 62.03156 eV 4 --> B_2 D_4 S_4 + e(128 -131) = 62.51819 eV 4 --> A_1 D_1 S_1 + e(128 -131) = 62.51819 eV 4 --> A_2 D_2 S_2 + e(128 -131) = 62.51819 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 62.51819 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 62.73841 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 63.44228 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 63.44228 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 63.44228 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 63.44228 eV 4 --> B_2 D_4 S_4 + e(137 -138) = 63.66874 eV 2 --> B_1 D_3 S_3 + e(137 -138) = 63.66874 eV 2 --> B_2 D_4 S_4 + e(139 -139) = 66.43963 eV 1 --> A_1 D_1 S_1 + e(140 -143) = 66.61688 eV 4 --> A_1 D_1 S_1 + e(140 -143) = 66.61688 eV 4 --> A_2 D_2 S_2 + e(140 -143) = 66.61688 eV 4 --> B_1 D_3 S_3 + e(140 -143) = 66.61688 eV 4 --> B_2 D_4 S_4 + e(144 -147) = 66.73748 eV 4 --> 2 A_1 D_1 S_1 + e(144 -147) = 66.73748 eV 4 --> B_1 D_3 S_3 + e(144 -147) = 66.73748 eV 4 --> B_2 D_4 S_4 + e(148 -151) = 66.80852 eV 4 --> 2 A_2 D_2 S_2 + e(148 -151) = 66.80852 eV 4 --> B_1 D_3 S_3 + e(148 -151) = 66.80852 eV 4 --> B_2 D_4 S_4 + e(152 -152) = 66.84352 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.87730 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.87730 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.87730 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.61813 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.61813 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.61813 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.03333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.10344 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.36462 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.36462 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.36462 eV 4 --> B_2 D_4 S_4 + e( 6 - 9) = 0.03675 eV 4 --> 2 A_1 D_1 S_1 + e( 6 - 9) = 0.03675 eV 4 --> B_1 D_3 S_3 + e( 6 - 9) = 0.03675 eV 4 --> B_2 D_4 S_4 + e( 10 - 10) = 0.07310 eV 1 --> A_1 D_1 S_1 + e( 11 - 14) = 0.60902 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.60902 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.60902 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.60902 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 1.14161 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 7.05144 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 7.05144 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 7.05144 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 7.05144 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.08465 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.08465 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.54756 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.54756 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.54756 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.58186 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.58186 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.58186 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 13.34929 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 13.34929 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.36787 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 18.04451 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.24172 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.24172 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.24172 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.24172 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.37736 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 19.01108 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.07249 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.07249 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.90602 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.90602 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.90602 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 21.91875 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 21.91875 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 21.91875 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.29184 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.29184 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.29184 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.71112 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.11300 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.11300 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.11300 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 30.20005 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 30.20005 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 30.21456 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 30.21456 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 30.21456 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 30.21456 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.68707 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 35.26296 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 35.26296 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 35.26296 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.53170 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.62497 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.62497 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.62497 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.62497 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.74995 eV 1 --> A_1 D_1 S_1 + e( 76 - 79) = 37.59037 eV 4 --> 2 A_1 D_1 S_1 + e( 76 - 79) = 37.59037 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 37.59037 eV 4 --> B_2 D_4 S_4 + e( 80 - 83) = 39.34911 eV 4 --> 2 A_2 D_2 S_2 + e( 80 - 83) = 39.34911 eV 4 --> B_1 D_3 S_3 + e( 80 - 83) = 39.34911 eV 4 --> B_2 D_4 S_4 + e( 84 - 87) = 39.47603 eV 4 --> 2 A_1 D_1 S_1 + e( 84 - 87) = 39.47603 eV 4 --> B_1 D_3 S_3 + e( 84 - 87) = 39.47603 eV 4 --> B_2 D_4 S_4 + e( 88 - 88) = 39.55843 eV 1 --> A_1 D_1 S_1 + e( 89 - 89) = 40.23345 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.01672 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.01672 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 41.62738 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.87467 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.87467 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.87467 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.87467 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 45.96376 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 45.96376 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 47.76060 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 47.76060 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 47.76060 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 47.81858 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 47.81858 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 47.81858 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 48.27080 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 51.15456 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 52.01233 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 52.01233 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 52.01233 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 52.01233 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 52.71285 eV 1 --> A_2 D_2 S_2 + e(114 -117) = 59.40135 eV 4 --> 2 A_1 D_1 S_1 + e(114 -117) = 59.40135 eV 4 --> B_1 D_3 S_3 + e(114 -117) = 59.40135 eV 4 --> B_2 D_4 S_4 + e(118 -119) = 60.67822 eV 2 --> B_1 D_3 S_3 + e(118 -119) = 60.67822 eV 2 --> B_2 D_4 S_4 + e(120 -120) = 60.69751 eV 1 --> A_1 D_1 S_1 + e(121 -121) = 61.39062 eV 1 --> A_1 D_1 S_1 + e(122 -123) = 61.47872 eV 2 --> B_1 D_3 S_3 + e(122 -123) = 61.47872 eV 2 --> B_2 D_4 S_4 + e(124 -127) = 61.75063 eV 4 --> A_1 D_1 S_1 + e(124 -127) = 61.75063 eV 4 --> A_2 D_2 S_2 + e(124 -127) = 61.75063 eV 4 --> B_1 D_3 S_3 + e(124 -127) = 61.75063 eV 4 --> B_2 D_4 S_4 + e(128 -131) = 62.66866 eV 4 --> A_1 D_1 S_1 + e(128 -131) = 62.66866 eV 4 --> A_2 D_2 S_2 + e(128 -131) = 62.66866 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 62.66866 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 63.03482 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 63.57430 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 63.57430 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 63.57430 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 63.57430 eV 4 --> B_2 D_4 S_4 + e(137 -138) = 64.19623 eV 2 --> B_1 D_3 S_3 + e(137 -138) = 64.19623 eV 2 --> B_2 D_4 S_4 + e(139 -139) = 66.39195 eV 1 --> A_1 D_1 S_1 + e(140 -143) = 66.52416 eV 4 --> 2 A_1 D_1 S_1 + e(140 -143) = 66.52416 eV 4 --> B_1 D_3 S_3 + e(140 -143) = 66.52416 eV 4 --> B_2 D_4 S_4 + e(144 -147) = 66.65956 eV 4 --> A_1 D_1 S_1 + e(144 -147) = 66.65956 eV 4 --> A_2 D_2 S_2 + e(144 -147) = 66.65956 eV 4 --> B_1 D_3 S_3 + e(144 -147) = 66.65956 eV 4 --> B_2 D_4 S_4 + e(148 -151) = 66.79362 eV 4 --> 2 A_2 D_2 S_2 + e(148 -151) = 66.79362 eV 4 --> B_1 D_3 S_3 + e(148 -151) = 66.79362 eV 4 --> B_2 D_4 S_4 + e(152 -152) = 67.13464 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.87134 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.87134 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.87134 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.61854 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.61854 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.61854 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.05000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.09060 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.39813 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.39813 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.39813 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -0.18758 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.09381 eV 4 --> 2 A_1 D_1 S_1 + e( 7 - 10) = 0.09381 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.09381 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.61725 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.61725 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.61725 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.61725 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 1.41453 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 7.02277 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 7.02277 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 7.02277 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 7.02277 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.09720 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.09720 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.50166 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.50166 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.50166 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.57904 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.57904 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.57904 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 13.29525 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 13.29525 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.33595 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.97659 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.29479 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.29479 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.29479 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.29479 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.47508 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 19.00071 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.13760 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.13760 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.90430 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.90430 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.90430 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 21.93808 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 21.93808 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 21.93808 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.32074 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.32074 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.32074 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.72171 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.11233 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.11233 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.11233 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 30.15774 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 30.15774 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 30.18978 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 30.18978 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 30.18978 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 30.18978 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.71024 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 35.21945 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 35.21945 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 35.21945 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.46053 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.59296 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.59296 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.59296 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.59296 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.79623 eV 1 --> A_1 D_1 S_1 + e( 76 - 79) = 37.61049 eV 4 --> 2 A_1 D_1 S_1 + e( 76 - 79) = 37.61049 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 37.61049 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 39.09392 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 39.24733 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 39.24733 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 39.24733 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 39.52570 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 39.52570 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 39.52570 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.24971 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.04689 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.04689 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 42.05672 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.81495 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.81495 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.81495 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.81495 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.01178 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.01178 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 47.82074 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 47.82074 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 47.82074 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 47.94851 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 47.94851 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 47.94851 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 48.38542 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 50.78114 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 52.12364 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 52.12364 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 52.12364 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 52.12364 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 53.11856 eV 1 --> A_2 D_2 S_2 + e(114 -117) = 59.34792 eV 4 --> 2 A_1 D_1 S_1 + e(114 -117) = 59.34792 eV 4 --> B_1 D_3 S_3 + e(114 -117) = 59.34792 eV 4 --> B_2 D_4 S_4 + e(118 -119) = 60.63502 eV 2 --> B_1 D_3 S_3 + e(118 -119) = 60.63502 eV 2 --> B_2 D_4 S_4 + e(120 -120) = 60.67852 eV 1 --> A_1 D_1 S_1 + e(121 -121) = 60.87549 eV 1 --> A_1 D_1 S_1 + e(122 -123) = 60.92124 eV 2 --> B_1 D_3 S_3 + e(122 -123) = 60.92124 eV 2 --> B_2 D_4 S_4 + e(124 -127) = 61.45921 eV 4 --> A_1 D_1 S_1 + e(124 -127) = 61.45921 eV 4 --> A_2 D_2 S_2 + e(124 -127) = 61.45921 eV 4 --> B_1 D_3 S_3 + e(124 -127) = 61.45921 eV 4 --> B_2 D_4 S_4 + e(128 -131) = 62.75850 eV 4 --> A_1 D_1 S_1 + e(128 -131) = 62.75850 eV 4 --> A_2 D_2 S_2 + e(128 -131) = 62.75850 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 62.75850 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 63.19710 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 63.77579 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 63.77579 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 63.77579 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 63.77579 eV 4 --> B_2 D_4 S_4 + e(137 -138) = 64.78828 eV 2 --> B_1 D_3 S_3 + e(137 -138) = 64.78828 eV 2 --> B_2 D_4 S_4 + e(139 -142) = 66.20498 eV 4 --> 2 A_1 D_1 S_1 + e(139 -142) = 66.20498 eV 4 --> B_1 D_3 S_3 + e(139 -142) = 66.20498 eV 4 --> B_2 D_4 S_4 + e(143 -143) = 66.49411 eV 1 --> A_1 D_1 S_1 + e(144 -147) = 66.73329 eV 4 --> A_1 D_1 S_1 + e(144 -147) = 66.73329 eV 4 --> A_2 D_2 S_2 + e(144 -147) = 66.73329 eV 4 --> B_1 D_3 S_3 + e(144 -147) = 66.73329 eV 4 --> B_2 D_4 S_4 + e(148 -151) = 66.76945 eV 4 --> 2 A_2 D_2 S_2 + e(148 -151) = 66.76945 eV 4 --> B_1 D_3 S_3 + e(148 -151) = 66.76945 eV 4 --> B_2 D_4 S_4 + e(152 -152) = 67.45827 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.85936 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.85936 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.85936 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.61977 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.61977 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.61977 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.06667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.07263 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.44261 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.44261 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.44261 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -0.44540 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.17041 eV 4 --> 2 A_1 D_1 S_1 + e( 7 - 10) = 0.17041 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.17041 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.62873 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.62873 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.62873 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.62873 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 1.68944 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.98324 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.98324 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.98324 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.98324 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.11479 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.11479 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.43809 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.43809 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.43809 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.57524 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.57524 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.57524 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 13.22188 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 13.22188 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.29699 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.91429 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.36853 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.36853 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.36853 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.36853 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.57916 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 18.98629 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.22661 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.22661 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.90063 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.90063 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.90063 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 21.96461 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 21.96461 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 21.96461 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.36296 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.36296 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.36296 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.73583 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.11023 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.11023 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.11023 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 30.09903 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 30.09903 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 30.15482 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 30.15482 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 30.15482 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 30.15482 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.74252 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 35.15718 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 35.15718 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 35.15718 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.38504 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.54893 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.54893 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.54893 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.54893 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.83704 eV 1 --> A_1 D_1 S_1 + e( 76 - 79) = 37.63637 eV 4 --> 2 A_1 D_1 S_1 + e( 76 - 79) = 37.63637 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 37.63637 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 38.62145 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 39.11028 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 39.11028 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 39.11028 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 39.59633 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 39.59633 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 39.59633 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.27249 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.08915 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.08915 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 42.47964 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.73614 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.73614 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.73614 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.73614 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.07815 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.07815 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 47.90413 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 47.90413 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 47.90413 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 48.12450 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 48.12450 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 48.12450 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 48.54834 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 50.41420 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 52.27416 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 52.27416 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 52.27416 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 52.27416 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 53.53072 eV 1 --> A_2 D_2 S_2 + e(114 -117) = 59.27162 eV 4 --> 2 A_1 D_1 S_1 + e(114 -117) = 59.27162 eV 4 --> B_1 D_3 S_3 + e(114 -117) = 59.27162 eV 4 --> B_2 D_4 S_4 + e(118 -118) = 60.35037 eV 1 --> A_1 D_1 S_1 + e(119 -120) = 60.35345 eV 2 --> B_1 D_3 S_3 + e(119 -120) = 60.35345 eV 2 --> B_2 D_4 S_4 + e(121 -122) = 60.57465 eV 2 --> B_1 D_3 S_3 + e(121 -122) = 60.57465 eV 2 --> B_2 D_4 S_4 + e(123 -123) = 60.65224 eV 1 --> A_1 D_1 S_1 + e(124 -127) = 61.16608 eV 4 --> A_1 D_1 S_1 + e(124 -127) = 61.16608 eV 4 --> A_2 D_2 S_2 + e(124 -127) = 61.16608 eV 4 --> B_1 D_3 S_3 + e(124 -127) = 61.16608 eV 4 --> B_2 D_4 S_4 + e(128 -131) = 62.80761 eV 4 --> A_1 D_1 S_1 + e(128 -131) = 62.80761 eV 4 --> A_2 D_2 S_2 + e(128 -131) = 62.80761 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 62.80761 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 63.21866 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 64.01445 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 64.01445 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 64.01445 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 64.01445 eV 4 --> B_2 D_4 S_4 + e(137 -138) = 65.40464 eV 2 --> B_1 D_3 S_3 + e(137 -138) = 65.40464 eV 2 --> B_2 D_4 S_4 + e(139 -142) = 65.81412 eV 4 --> 2 A_1 D_1 S_1 + e(139 -142) = 65.81412 eV 4 --> B_1 D_3 S_3 + e(139 -142) = 65.81412 eV 4 --> B_2 D_4 S_4 + e(143 -146) = 66.73638 eV 4 --> 2 A_2 D_2 S_2 + e(143 -146) = 66.73638 eV 4 --> B_1 D_3 S_3 + e(143 -146) = 66.73638 eV 4 --> B_2 D_4 S_4 + e(147 -147) = 66.75423 eV 1 --> A_1 D_1 S_1 + e(148 -151) = 66.84162 eV 4 --> A_1 D_1 S_1 + e(148 -151) = 66.84162 eV 4 --> A_2 D_2 S_2 + e(148 -151) = 66.84162 eV 4 --> B_1 D_3 S_3 + e(148 -151) = 66.84162 eV 4 --> B_2 D_4 S_4 + e(152 -152) = 67.80281 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.84071 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.84071 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.84071 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.61921 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.61921 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.61921 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.08333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.04953 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.49603 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.49603 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.49603 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -0.70027 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.26428 eV 4 --> 2 A_1 D_1 S_1 + e( 7 - 10) = 0.26428 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.26428 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.64339 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.64339 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.64339 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.64339 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 1.96483 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.93343 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.93343 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.93343 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.93343 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.13572 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.13572 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.35729 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.35729 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.35729 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.57003 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.57003 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.57003 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 13.13069 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 13.13069 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.24005 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.85626 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.46235 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.46235 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.46235 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.46235 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.68962 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 18.96794 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.33768 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.33768 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.89236 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.89236 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.89236 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 21.99622 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 21.99622 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 21.99622 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.41884 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.41884 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.41884 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.75239 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.10604 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.10604 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.10604 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 30.02401 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 30.02401 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 30.10939 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 30.10939 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 30.10939 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 30.10939 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.78374 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 35.07644 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 35.07644 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 35.07644 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.30154 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.49356 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.49356 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.49356 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.49356 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.86523 eV 1 --> A_1 D_1 S_1 + e( 76 - 79) = 37.66619 eV 4 --> 2 A_1 D_1 S_1 + e( 76 - 79) = 37.66619 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 37.66619 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 38.14968 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.94045 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 38.94045 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.94045 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 39.68633 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 39.68633 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 39.68633 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.30177 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.14341 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.14341 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 42.88311 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.64211 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.64211 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.64211 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.64211 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.16011 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.16011 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 48.00991 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 48.00991 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 48.00991 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 48.34182 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 48.34182 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 48.34182 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 48.76134 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 50.05371 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 52.45946 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 52.45946 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 52.45946 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 52.45946 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 53.94933 eV 1 --> A_2 D_2 S_2 + e(114 -117) = 59.17140 eV 4 --> 2 A_1 D_1 S_1 + e(114 -117) = 59.17140 eV 4 --> B_1 D_3 S_3 + e(114 -117) = 59.17140 eV 4 --> B_2 D_4 S_4 + e(118 -119) = 59.78613 eV 2 --> B_1 D_3 S_3 + e(118 -119) = 59.78613 eV 2 --> B_2 D_4 S_4 + e(120 -120) = 59.82066 eV 1 --> A_1 D_1 S_1 + e(121 -122) = 60.49723 eV 2 --> B_1 D_3 S_3 + e(121 -122) = 60.49723 eV 2 --> B_2 D_4 S_4 + e(123 -123) = 60.61895 eV 1 --> A_1 D_1 S_1 + e(124 -127) = 60.87593 eV 4 --> A_1 D_1 S_1 + e(124 -127) = 60.87593 eV 4 --> A_2 D_2 S_2 + e(124 -127) = 60.87593 eV 4 --> B_1 D_3 S_3 + e(124 -127) = 60.87593 eV 4 --> B_2 D_4 S_4 + e(128 -131) = 62.83407 eV 4 --> A_1 D_1 S_1 + e(128 -131) = 62.83407 eV 4 --> A_2 D_2 S_2 + e(128 -131) = 62.83407 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 62.83407 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 63.12664 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 64.26308 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 64.26308 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 64.26308 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 64.26308 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.37682 eV 4 --> 2 A_1 D_1 S_1 + e(137 -140) = 65.37682 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.37682 eV 4 --> B_2 D_4 S_4 + e(141 -142) = 66.03334 eV 2 --> B_1 D_3 S_3 + e(141 -142) = 66.03334 eV 2 --> B_2 D_4 S_4 + e(143 -146) = 66.69422 eV 4 --> 2 A_2 D_2 S_2 + e(143 -146) = 66.69422 eV 4 --> B_1 D_3 S_3 + e(143 -146) = 66.69422 eV 4 --> B_2 D_4 S_4 + e(147 -150) = 66.98874 eV 4 --> A_1 D_1 S_1 + e(147 -150) = 66.98874 eV 4 --> A_2 D_2 S_2 + e(147 -150) = 66.98874 eV 4 --> B_1 D_3 S_3 + e(147 -150) = 66.98874 eV 4 --> B_2 D_4 S_4 + e(151 -151) = 67.14505 eV 1 --> A_1 D_1 S_1 + e(152 -152) = 68.15852 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.81521 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.81521 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.81521 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.61145 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.61145 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.61145 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.10000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.02131 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.55619 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.55619 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.55619 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -0.95198 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.37381 eV 4 --> 2 A_1 D_1 S_1 + e( 7 - 10) = 0.37381 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.37381 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.66086 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.66086 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.66086 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.66086 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 2.24312 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.87332 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.87332 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.87332 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.87332 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.16329 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.16329 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.26006 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.26006 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.26006 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.56380 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.56380 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.56380 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 13.02503 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 13.02503 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.17421 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.80479 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.57506 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.57506 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.57506 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.57506 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.80675 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 18.94580 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.46889 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.46889 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.87993 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.87993 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.87993 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.03442 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.03442 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.03442 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.48878 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.48878 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.48878 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.77057 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.09961 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.09961 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.09961 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.93401 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.93401 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 30.05299 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 30.05299 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 30.05299 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 30.05299 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.83371 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.98312 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.98312 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.98312 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.21803 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.42491 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.42491 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.42491 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.42491 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.89438 eV 1 --> A_1 D_1 S_1 + e( 76 - 76) = 37.68399 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.69908 eV 4 --> 2 A_1 D_1 S_1 + e( 77 - 80) = 37.69908 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.69908 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 38.74476 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 38.74476 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.74476 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 39.79673 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 39.79673 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 39.79673 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.33755 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.20995 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.20995 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 43.26352 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.53592 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.53592 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.53592 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.53592 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.26059 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.26059 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 48.13717 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 48.13717 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 48.13717 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 48.59536 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 48.59536 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 48.59536 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 49.02583 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 49.69970 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 52.67471 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 52.67471 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 52.67471 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 52.67471 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 54.37439 eV 1 --> A_2 D_2 S_2 + e(114 -117) = 59.04593 eV 4 --> 2 A_1 D_1 S_1 + e(114 -117) = 59.04593 eV 4 --> B_1 D_3 S_3 + e(114 -117) = 59.04593 eV 4 --> B_2 D_4 S_4 + e(118 -119) = 59.22530 eV 2 --> B_1 D_3 S_3 + e(118 -119) = 59.22530 eV 2 --> B_2 D_4 S_4 + e(120 -120) = 59.29215 eV 1 --> A_1 D_1 S_1 + e(121 -122) = 60.40291 eV 2 --> B_1 D_3 S_3 + e(121 -122) = 60.40291 eV 2 --> B_2 D_4 S_4 + e(123 -123) = 60.57902 eV 1 --> A_1 D_1 S_1 + e(124 -127) = 60.59153 eV 4 --> A_1 D_1 S_1 + e(124 -127) = 60.59153 eV 4 --> A_2 D_2 S_2 + e(124 -127) = 60.59153 eV 4 --> B_1 D_3 S_3 + e(124 -127) = 60.59153 eV 4 --> B_2 D_4 S_4 + e(128 -131) = 62.84732 eV 4 --> A_1 D_1 S_1 + e(128 -131) = 62.84732 eV 4 --> A_2 D_2 S_2 + e(128 -131) = 62.84732 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 62.84732 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 62.95977 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 64.50403 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 64.50403 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 64.50403 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 64.50403 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 64.91188 eV 4 --> 2 A_1 D_1 S_1 + e(137 -140) = 64.91188 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 64.91188 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.64441 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.64441 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.64441 eV 4 --> B_2 D_4 S_4 + e(145 -146) = 66.67118 eV 2 --> B_1 D_3 S_3 + e(145 -146) = 66.67118 eV 2 --> B_2 D_4 S_4 + e(147 -150) = 67.17844 eV 4 --> A_1 D_1 S_1 + e(147 -150) = 67.17844 eV 4 --> A_2 D_2 S_2 + e(147 -150) = 67.17844 eV 4 --> B_1 D_3 S_3 + e(147 -150) = 67.17844 eV 4 --> B_2 D_4 S_4 + e(151 -151) = 67.62974 eV 1 --> A_1 D_1 S_1 + e(152 -152) = 68.52234 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.78308 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.78308 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.78308 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.59761 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.59761 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.59761 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.11667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.98796 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.62119 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.62119 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.62119 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -1.20046 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.49708 eV 4 --> 2 A_1 D_1 S_1 + e( 7 - 10) = 0.49708 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.49708 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.68168 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.68168 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.68168 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.68168 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 2.52285 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.80518 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.80518 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.80518 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.80518 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.19586 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.19586 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.14689 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.14689 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.14689 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.55658 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.55658 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.55658 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.90463 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.90463 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.09337 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.75859 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.70677 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.70677 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.70677 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.70677 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.92002 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 18.93058 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.61789 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.61789 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.86315 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.86315 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.86315 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.07889 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.07889 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.07889 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.57175 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.57175 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.57175 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.78889 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.08831 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.08831 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.08831 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.82932 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.82932 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.98554 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.98554 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.98554 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.98554 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.89217 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.87924 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.87924 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.87924 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.13074 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.34965 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.34965 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.34965 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.34965 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.91746 eV 1 --> A_1 D_1 S_1 + e( 76 - 76) = 37.22754 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.73051 eV 4 --> 2 A_1 D_1 S_1 + e( 77 - 80) = 37.73051 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.73051 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 38.52814 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 38.52814 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.52814 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 39.92754 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 39.92754 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 39.92754 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.37985 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.28819 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.28819 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 43.61663 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.42316 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.42316 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.42316 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.42316 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.37644 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.37644 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 48.28460 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 48.28460 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 48.28460 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 48.88005 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 48.88005 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 48.88005 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 49.34223 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 49.35216 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 52.91544 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 52.91544 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 52.91544 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 52.91544 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 54.80590 eV 1 --> A_2 D_2 S_2 + e(114 -115) = 58.67286 eV 2 --> B_1 D_3 S_3 + e(114 -115) = 58.67286 eV 2 --> B_2 D_4 S_4 + e(116 -116) = 58.76659 eV 1 --> A_1 D_1 S_1 + e(117 -120) = 58.89317 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 58.89317 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 58.89317 eV 4 --> B_2 D_4 S_4 + e(121 -122) = 60.29191 eV 2 --> B_1 D_3 S_3 + e(121 -122) = 60.29191 eV 2 --> B_2 D_4 S_4 + e(123 -126) = 60.31504 eV 4 --> A_1 D_1 S_1 + e(123 -126) = 60.31504 eV 4 --> A_2 D_2 S_2 + e(123 -126) = 60.31504 eV 4 --> B_1 D_3 S_3 + e(123 -126) = 60.31504 eV 4 --> B_2 D_4 S_4 + e(127 -127) = 60.53289 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 62.74933 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 62.85259 eV 4 --> A_1 D_1 S_1 + e(129 -132) = 62.85259 eV 4 --> A_2 D_2 S_2 + e(129 -132) = 62.85259 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 62.85259 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 64.43201 eV 4 --> 2 A_1 D_1 S_1 + e(133 -136) = 64.43201 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 64.43201 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 64.72970 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 64.72970 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 64.72970 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 64.72970 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.58762 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.58762 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.58762 eV 4 --> B_2 D_4 S_4 + e(145 -146) = 67.31523 eV 2 --> B_1 D_3 S_3 + e(145 -146) = 67.31523 eV 2 --> B_2 D_4 S_4 + e(147 -150) = 67.41333 eV 4 --> A_1 D_1 S_1 + e(147 -150) = 67.41333 eV 4 --> A_2 D_2 S_2 + e(147 -150) = 67.41333 eV 4 --> B_1 D_3 S_3 + e(147 -150) = 67.41333 eV 4 --> B_2 D_4 S_4 + e(151 -151) = 68.17694 eV 1 --> A_1 D_1 S_1 + e(152 -152) = 68.88762 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.74415 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.74415 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.74415 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.57569 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.57569 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.57569 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.13333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.94949 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.68933 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.68933 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.68933 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -1.44560 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.63236 eV 4 --> 2 A_1 D_1 S_1 + e( 7 - 10) = 0.63236 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.63236 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.70543 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.70543 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.70543 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.70543 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 2.80385 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.72917 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.72917 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.72917 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.72917 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.23343 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.23343 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.01940 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.01940 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.01940 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.54855 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.54855 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.54855 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.77630 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.77630 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.00424 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.71754 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.85614 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.85614 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.85614 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.85614 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.89078 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 19.06122 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.78344 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.78344 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.84296 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.84296 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.84296 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.12935 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.12935 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.12935 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.66799 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.66799 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.66799 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.80607 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.07511 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.07511 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.07511 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.71064 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.71064 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.90644 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.90644 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.90644 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.90644 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.95884 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.76778 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.76778 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.76778 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.03982 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.26618 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.26618 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.26618 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.26618 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.78363 eV 1 --> A_1 D_1 S_1 + e( 76 - 76) = 36.93425 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.76564 eV 4 --> 2 A_1 D_1 S_1 + e( 77 - 80) = 37.76564 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.76564 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 38.29525 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 38.29525 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.29525 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 40.07894 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 40.07894 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 40.07894 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.42865 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.37927 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.37927 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 43.94269 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.30630 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.30630 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.30630 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.30630 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.50620 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.50620 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 48.45127 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 48.45127 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 48.45127 eV 4 --> B_2 D_4 S_4 + e(103 -103) = 49.01109 eV 1 --> A_2 D_2 S_2 + e(104 -107) = 49.19113 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 49.19113 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 49.19113 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 49.70974 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 53.17712 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 53.17712 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 53.17712 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 53.17712 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 55.24384 eV 1 --> A_2 D_2 S_2 + e(114 -115) = 58.13066 eV 2 --> B_1 D_3 S_3 + e(114 -115) = 58.13066 eV 2 --> B_2 D_4 S_4 + e(116 -116) = 58.24585 eV 1 --> A_1 D_1 S_1 + e(117 -120) = 58.71199 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 58.71199 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 58.71199 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 60.04770 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 60.04770 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 60.04770 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 60.04770 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 60.16448 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 60.16448 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.48106 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 62.51580 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 62.85131 eV 4 --> A_1 D_1 S_1 + e(129 -132) = 62.85131 eV 4 --> A_2 D_2 S_2 + e(129 -132) = 62.85131 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 62.85131 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 63.94773 eV 4 --> 2 A_1 D_1 S_1 + e(133 -136) = 63.94773 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 63.94773 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 64.93607 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 64.93607 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 64.93607 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 64.93607 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.52495 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.52495 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.52495 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 67.69292 eV 4 --> A_1 D_1 S_1 + e(145 -148) = 67.69292 eV 4 --> A_2 D_2 S_2 + e(145 -148) = 67.69292 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 67.69292 eV 4 --> B_2 D_4 S_4 + e(149 -150) = 67.96400 eV 2 --> B_1 D_3 S_3 + e(149 -150) = 67.96400 eV 2 --> B_2 D_4 S_4 + e(151 -151) = 68.76660 eV 1 --> A_1 D_1 S_1 + e(152 -152) = 69.24935 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.69881 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.69881 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.69881 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.54397 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.54397 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.54397 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.15000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.90585 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.75923 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.75923 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.75923 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -1.68731 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.73198 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.73198 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.73198 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.73198 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.77822 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 0.77822 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.77822 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 3.08592 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.64624 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.64624 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.64624 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.64624 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.27596 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.27596 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 9.87821 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 9.87821 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 9.87821 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.53975 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.53975 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.53975 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.63513 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.63513 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.90305 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.68151 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.86039 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 19.02223 eV 4 --> A_1 D_1 S_1 + e( 35 - 38) = 19.02223 eV 4 --> A_2 D_2 S_2 + e( 35 - 38) = 19.02223 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 19.02223 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 19.19876 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.96241 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.96241 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.81964 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.81964 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.81964 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.18540 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.18540 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.18540 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.77601 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.77601 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.77601 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.81985 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.05728 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.05728 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.05728 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.57877 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.57877 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.81523 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.81523 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.81523 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.81523 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.03347 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.65057 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.65057 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.65057 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 35.94545 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.17586 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.17586 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.17586 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.17586 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.35468 eV 1 --> A_1 D_1 S_1 + e( 76 - 76) = 36.94459 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.80057 eV 4 --> 2 A_1 D_1 S_1 + e( 77 - 80) = 37.80057 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.80057 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 38.05026 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 38.05026 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.05026 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 40.25076 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 40.25076 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 40.25076 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.48395 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.48148 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.48148 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 44.24184 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.18819 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.18819 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.18819 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.18819 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.64820 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.64820 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 48.63567 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 48.63567 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 48.63567 eV 4 --> B_2 D_4 S_4 + e(103 -103) = 48.67650 eV 1 --> A_2 D_2 S_2 + e(104 -107) = 49.52419 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 49.52419 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 49.52419 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 50.12627 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 53.45562 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 53.45562 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 53.45562 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 53.45562 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 55.68823 eV 1 --> A_2 D_2 S_2 + e(114 -115) = 57.60031 eV 2 --> B_1 D_3 S_3 + e(114 -115) = 57.60031 eV 2 --> B_2 D_4 S_4 + e(116 -116) = 57.73125 eV 1 --> A_1 D_1 S_1 + e(117 -120) = 58.50018 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 58.50018 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 58.50018 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 59.79054 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 59.79054 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 59.79054 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 59.79054 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 60.02206 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 60.02206 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.43150 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 62.27184 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 62.84411 eV 4 --> A_1 D_1 S_1 + e(129 -132) = 62.84411 eV 4 --> A_2 D_2 S_2 + e(129 -132) = 62.84411 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 62.84411 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 63.46593 eV 4 --> 2 A_1 D_1 S_1 + e(133 -136) = 63.46593 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 63.46593 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.12396 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 65.12396 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 65.12396 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.12396 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.45702 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.45702 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.45702 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.01406 eV 4 --> A_1 D_1 S_1 + e(145 -148) = 68.01406 eV 4 --> A_2 D_2 S_2 + e(145 -148) = 68.01406 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.01406 eV 4 --> B_2 D_4 S_4 + e(149 -150) = 68.61633 eV 2 --> B_1 D_3 S_3 + e(149 -150) = 68.61633 eV 2 --> B_2 D_4 S_4 + e(151 -151) = 69.38648 eV 1 --> A_1 D_1 S_1 + e(152 -152) = 69.60227 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.64706 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.64706 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.64706 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.50087 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.50087 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.50087 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.16667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.85717 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.82980 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.82980 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.82980 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -1.92547 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.76090 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.76090 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.76090 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.76090 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.93341 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 0.93341 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.93341 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 3.36886 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.55672 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.55672 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.55672 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.55672 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.32345 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.32345 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 9.72351 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 9.72351 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 9.72351 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.53031 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.53031 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.53031 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.48556 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.48556 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.78903 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.65041 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.82481 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 19.20348 eV 4 --> A_1 D_1 S_1 + e( 35 - 38) = 19.20348 eV 4 --> A_2 D_2 S_2 + e( 35 - 38) = 19.20348 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 19.20348 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 19.34332 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 20.15343 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 20.15343 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.79370 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.79370 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.79370 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.24659 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.24659 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.24659 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.89462 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.89462 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.89462 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.82843 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.03369 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.03369 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.03369 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.43448 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.43448 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.71110 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.71110 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.71110 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.71110 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.11560 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.52963 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.52963 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.52963 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 35.84776 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.94340 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 36.07757 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 36.07757 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 36.07757 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 36.07757 eV 4 --> B_2 D_4 S_4 + e( 76 - 76) = 36.94828 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.79691 eV 4 --> 2 A_2 D_2 S_2 + e( 77 - 80) = 37.79691 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.79691 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 37.83465 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 37.83465 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 37.83465 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 40.44268 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 40.44268 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 40.44268 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.54576 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.59538 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.59538 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 44.51615 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.07007 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.07007 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.07007 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.07007 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.80045 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.80045 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 48.34838 eV 1 --> A_2 D_2 S_2 + e(100 -103) = 48.83624 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 48.83624 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 48.83624 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 49.87527 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 49.87527 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 49.87527 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 50.58811 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 53.74699 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 53.74699 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 53.74699 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 53.74699 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 56.13905 eV 1 --> A_2 D_2 S_2 + e(114 -115) = 57.08347 eV 2 --> B_1 D_3 S_3 + e(114 -115) = 57.08347 eV 2 --> B_2 D_4 S_4 + e(116 -116) = 57.22379 eV 1 --> A_1 D_1 S_1 + e(117 -120) = 58.25610 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 58.25610 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 58.25610 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 59.54434 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 59.54434 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 59.54434 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 59.54434 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 59.86270 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 59.86270 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.36971 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 62.02530 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 62.83096 eV 4 --> A_1 D_1 S_1 + e(129 -132) = 62.83096 eV 4 --> A_2 D_2 S_2 + e(129 -132) = 62.83096 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 62.83096 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 62.99114 eV 4 --> 2 A_1 D_1 S_1 + e(133 -136) = 62.99114 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.99114 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.29563 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 65.29563 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 65.29563 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.29563 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.38454 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.38454 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.38454 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.37135 eV 4 --> A_1 D_1 S_1 + e(145 -148) = 68.37135 eV 4 --> A_2 D_2 S_2 + e(145 -148) = 68.37135 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.37135 eV 4 --> B_2 D_4 S_4 + e(149 -150) = 69.27126 eV 2 --> B_1 D_3 S_3 + e(149 -150) = 69.27126 eV 2 --> B_2 D_4 S_4 + e(151 -154) = 69.58920 eV 4 --> 2 A_1 D_1 S_1 + e(151 -154) = 69.58920 eV 4 --> B_1 D_3 S_3 + e(151 -154) = 69.58920 eV 4 --> B_2 D_4 S_4 + e(155 -155) = 69.94053 eV 1 --> A_1 D_1 S_1 + e(156 -156) = 70.02904 eV 1 --> A_1 D_1 S_1 + e(157 -160) = 70.44527 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.44527 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.44527 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.18333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.80338 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.89996 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.89996 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.89996 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -2.16001 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.79260 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.79260 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.79260 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.79260 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 1.09695 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 1.09695 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 1.09695 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 3.65246 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.46295 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.46295 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.46295 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.46295 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.37587 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.37587 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 9.55902 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 9.55902 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 9.55902 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.52032 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.52032 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.52032 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.32966 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.32966 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.66479 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.62409 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.78644 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 19.39997 eV 4 --> A_1 D_1 S_1 + e( 35 - 38) = 19.39997 eV 4 --> A_2 D_2 S_2 + e( 35 - 38) = 19.39997 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 19.39997 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 19.49496 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 20.35503 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 20.35503 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.76591 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.76591 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.76591 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.31244 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.31244 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.31244 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.02317 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.02317 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.02317 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.82948 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.00399 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.00399 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.00399 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.27861 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.27861 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.59432 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.59432 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.59432 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.59432 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.20490 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.40694 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.40694 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.40694 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 35.55253 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.74693 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.97798 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.97798 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.97798 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.97798 eV 4 --> B_2 D_4 S_4 + e( 76 - 76) = 36.94516 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.53849 eV 4 --> 2 A_2 D_2 S_2 + e( 77 - 80) = 37.53849 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.53849 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 37.86752 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 37.86752 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 37.86752 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 40.61408 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 40.65503 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 40.65503 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 40.65503 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 41.72107 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.72107 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 44.76941 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 44.95593 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 44.95593 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 44.95593 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 44.95593 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.96064 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.96064 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 48.02674 eV 1 --> A_2 D_2 S_2 + e(100 -103) = 49.05171 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 49.05171 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 49.05171 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 50.24079 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 50.24079 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 50.24079 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 51.09119 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 54.04801 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 54.04801 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 54.04801 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 54.04801 eV 4 --> B_2 D_4 S_4 + e(113 -114) = 56.58195 eV 2 --> B_1 D_3 S_3 + e(113 -114) = 56.58195 eV 2 --> B_2 D_4 S_4 + e(115 -115) = 56.59631 eV 1 --> A_2 D_2 S_2 + e(116 -116) = 56.72423 eV 1 --> A_1 D_1 S_1 + e(117 -120) = 57.97892 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 57.97892 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 57.97892 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 59.31009 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 59.31009 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 59.31009 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 59.31009 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 59.68802 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 59.68802 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.30404 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 61.78126 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 62.53123 eV 4 --> 2 A_1 D_1 S_1 + e(129 -132) = 62.53123 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 62.53123 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 62.81168 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.81168 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.81168 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.81168 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.45843 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 65.45843 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 65.45843 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.45843 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.30811 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.30811 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.30811 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.75839 eV 4 --> A_1 D_1 S_1 + e(145 -148) = 68.75839 eV 4 --> A_2 D_2 S_2 + e(145 -148) = 68.75839 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.75839 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.52585 eV 4 --> 2 A_1 D_1 S_1 + e(149 -152) = 69.52585 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.52585 eV 4 --> B_2 D_4 S_4 + e(153 -154) = 69.92783 eV 2 --> B_1 D_3 S_3 + e(153 -154) = 69.92783 eV 2 --> B_2 D_4 S_4 + e(155 -155) = 70.25728 eV 1 --> A_1 D_1 S_1 + e(156 -159) = 70.37651 eV 4 --> 2 A_2 D_2 S_2 + e(156 -159) = 70.37651 eV 4 --> B_1 D_3 S_3 + e(156 -159) = 70.37651 eV 4 --> B_2 D_4 S_4 + e(160 -160) = 70.68952 eV 1 --> A_1 D_1 S_1 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.20000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.74483 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.96904 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.96904 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.96904 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -2.39022 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.82659 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.82659 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.82659 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.82659 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 1.26784 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 1.26784 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 1.26784 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 3.93686 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.36529 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.36529 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.36529 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.36529 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.43325 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.43325 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 9.38256 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 9.38256 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 9.38256 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.50829 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.50829 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.50829 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.16874 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.16874 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.53072 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.60280 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.74171 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 19.61017 eV 4 --> A_1 D_1 S_1 + e( 35 - 38) = 19.61017 eV 4 --> A_2 D_2 S_2 + e( 35 - 38) = 19.61017 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 19.61017 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 19.65452 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 20.56553 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 20.56553 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.73665 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.73665 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.73665 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.38232 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.38232 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.38232 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.15997 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.15997 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.15997 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.82052 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 28.96688 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 28.96688 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 28.96688 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.11197 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.11197 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.46418 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.46418 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.46418 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.46418 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.29850 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.28417 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.28417 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.28417 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 35.18476 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.64831 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.87604 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.87604 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.87604 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.87604 eV 4 --> B_2 D_4 S_4 + e( 76 - 76) = 36.94063 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.27756 eV 4 --> 2 A_2 D_2 S_2 + e( 77 - 80) = 37.27756 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.27756 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 37.89884 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 37.89884 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 37.89884 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 40.68890 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 40.88675 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 40.88675 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 40.88675 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 41.85845 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.85845 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.84609 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.84609 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.84609 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.84609 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.00543 eV 1 --> A_1 D_1 S_1 + e( 97 - 98) = 47.12613 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 47.12613 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 47.71158 eV 1 --> A_2 D_2 S_2 + e(100 -103) = 49.28002 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 49.28002 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 49.28002 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 50.61751 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 50.61751 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 50.61751 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 51.63097 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 54.35527 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 54.35527 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 54.35527 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 54.35527 eV 4 --> B_2 D_4 S_4 + e(113 -114) = 56.09792 eV 2 --> B_1 D_3 S_3 + e(113 -114) = 56.09792 eV 2 --> B_2 D_4 S_4 + e(115 -115) = 56.23337 eV 1 --> A_1 D_1 S_1 + e(116 -116) = 57.06000 eV 1 --> A_2 D_2 S_2 + e(117 -120) = 57.66831 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 57.66831 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 57.66831 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 59.08845 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 59.08845 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 59.08845 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 59.08845 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 59.49745 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 59.49745 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.22053 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 61.54306 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 62.08555 eV 4 --> 2 A_1 D_1 S_1 + e(129 -132) = 62.08555 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 62.08555 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 62.78582 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.78582 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.78582 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.78582 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.61596 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 65.61596 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 65.61596 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.61596 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.22544 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.22544 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.22544 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.16823 eV 4 --> A_1 D_1 S_1 + e(145 -148) = 69.16823 eV 4 --> A_2 D_2 S_2 + e(145 -148) = 69.16823 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.16823 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.45761 eV 4 --> 2 A_1 D_1 S_1 + e(149 -152) = 69.45761 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.45761 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.29422 eV 4 --> 2 A_2 D_2 S_2 + e(153 -156) = 70.29422 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.29422 eV 4 --> B_2 D_4 S_4 + e(157 -157) = 70.54624 eV 1 --> A_1 D_1 S_1 + e(158 -159) = 70.58513 eV 2 --> B_1 D_3 S_3 + e(158 -159) = 70.58513 eV 2 --> B_2 D_4 S_4 + e(160 -160) = 70.83743 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.21667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.68089 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -3.03637 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -3.03637 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -3.03637 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -2.61727 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.86279 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.86279 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.86279 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.86279 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 1.44561 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 1.44561 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 1.44561 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 4.22117 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.26525 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.26525 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.26525 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.26525 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.49546 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.49546 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 9.19705 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 9.19705 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 9.19705 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.49853 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.49853 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.49853 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.00408 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.00408 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.38728 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.58574 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.69852 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 19.82057 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 19.83325 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 19.83325 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 19.83325 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 19.83325 eV 4 --> B_2 D_4 S_4 + e( 40 - 41) = 20.78427 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 20.78427 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.70654 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.70654 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.70654 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.45585 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.45585 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.45585 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.30513 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.30513 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.30513 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.79892 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 28.92381 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 28.92381 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 28.92381 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 28.93535 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 28.93535 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.32348 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.32348 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.32348 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.32348 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.40049 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.16316 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.16316 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.16316 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.84276 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.54140 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.77447 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.77447 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.77447 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.77447 eV 4 --> B_2 D_4 S_4 + e( 76 - 76) = 36.92333 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.01748 eV 4 --> 2 A_2 D_2 S_2 + e( 77 - 80) = 37.01748 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.01748 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 37.92908 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 37.92908 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 37.92908 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 40.77023 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 41.13770 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 41.13770 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 41.13770 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 42.00745 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 42.00745 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.74189 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.74189 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.74189 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.74189 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.22807 eV 1 --> A_1 D_1 S_1 + e( 97 - 98) = 47.29353 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 47.29353 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 47.40289 eV 1 --> A_2 D_2 S_2 + e(100 -103) = 49.51950 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 49.51950 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 49.51950 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 51.00245 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 51.00245 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 51.00245 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 52.20299 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 54.66669 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 54.66669 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 54.66669 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 54.66669 eV 4 --> B_2 D_4 S_4 + e(113 -114) = 55.63397 eV 2 --> B_1 D_3 S_3 + e(113 -114) = 55.63397 eV 2 --> B_2 D_4 S_4 + e(115 -115) = 55.75127 eV 1 --> A_1 D_1 S_1 + e(116 -119) = 57.32638 eV 4 --> 2 A_1 D_1 S_1 + e(116 -119) = 57.32638 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 57.32638 eV 4 --> B_2 D_4 S_4 + e(120 -120) = 57.53011 eV 1 --> A_2 D_2 S_2 + e(121 -124) = 58.88031 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 58.88031 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 58.88031 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 58.88031 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 59.29375 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 59.29375 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.14932 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 61.31307 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 61.65734 eV 4 --> 2 A_1 D_1 S_1 + e(129 -132) = 61.65734 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 61.65734 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 62.75320 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.75320 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.75320 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.75320 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.77372 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 65.77372 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 65.77372 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.77372 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.14431 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.14431 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.14431 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.38625 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 69.38625 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.38625 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.59390 eV 4 --> A_1 D_1 S_1 + e(149 -152) = 69.59390 eV 4 --> A_2 D_2 S_2 + e(149 -152) = 69.59390 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.59390 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.19917 eV 4 --> 2 A_2 D_2 S_2 + e(153 -156) = 70.19917 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.19917 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.72107 eV 4 --> 2 A_1 D_1 S_1 + e(157 -160) = 70.72107 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.72107 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.23333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.61187 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -3.10147 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -3.10147 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -3.10147 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -2.84043 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.90064 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.90064 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.90064 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.90064 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 1.62933 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 1.62933 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 1.62933 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 4.50550 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.16280 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.16280 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.16280 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.16280 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.56253 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.56253 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 9.00242 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 9.00242 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 9.00242 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.48756 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.48756 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.48756 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 11.83668 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 11.83668 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.23486 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.57312 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.65332 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 19.99391 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 20.06783 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 20.06783 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 20.06783 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 20.06783 eV 4 --> B_2 D_4 S_4 + e( 40 - 41) = 21.00989 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 21.00989 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.67520 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.67520 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.67520 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.53219 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.53219 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.53219 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.45721 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.45721 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.45721 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.76202 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 28.74953 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 28.74953 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 28.87039 eV 4 --> 2 A_1 D_1 S_1 + e( 57 - 60) = 28.87039 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 28.87039 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 29.16576 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.16576 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.16576 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.16576 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.50830 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.04464 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.04464 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.04464 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.52914 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.43184 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.67231 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.67231 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.67231 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.67231 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 36.75983 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 36.75983 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 36.75983 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.89885 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 37.95548 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 37.95548 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 37.95548 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 40.85806 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 41.40705 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 41.40705 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 41.40705 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 42.16796 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 42.16796 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.64339 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.64339 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.64339 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.64339 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.44097 eV 1 --> A_1 D_1 S_1 + e( 97 - 97) = 47.10069 eV 1 --> A_2 D_2 S_2 + e( 98 - 99) = 47.45901 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.45901 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 49.76775 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 49.76775 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 49.76775 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 51.39281 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 51.39281 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 51.39281 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 52.80308 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 54.97699 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 54.97699 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 54.97699 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 54.97699 eV 4 --> B_2 D_4 S_4 + e(113 -114) = 55.19335 eV 2 --> B_1 D_3 S_3 + e(113 -114) = 55.19335 eV 2 --> B_2 D_4 S_4 + e(115 -115) = 55.27857 eV 1 --> A_1 D_1 S_1 + e(116 -119) = 56.95391 eV 4 --> 2 A_1 D_1 S_1 + e(116 -119) = 56.95391 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 56.95391 eV 4 --> B_2 D_4 S_4 + e(120 -120) = 58.00664 eV 1 --> A_2 D_2 S_2 + e(121 -124) = 58.68665 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 58.68665 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 58.68665 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 58.68665 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 59.07647 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 59.07647 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.07643 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 61.09294 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 61.24612 eV 4 --> 2 A_1 D_1 S_1 + e(129 -132) = 61.24612 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 61.24612 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 62.71308 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.71308 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.71308 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.71308 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.93307 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 65.93307 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 65.93307 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.93307 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.05862 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.05862 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.05862 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.31273 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 69.31273 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.31273 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 70.02760 eV 4 --> A_1 D_1 S_1 + e(149 -152) = 70.02760 eV 4 --> A_2 D_2 S_2 + e(149 -152) = 70.02760 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 70.02760 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.09159 eV 4 --> 2 A_2 D_2 S_2 + e(153 -156) = 70.09159 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.09159 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.60742 eV 4 --> 2 A_1 D_1 S_1 + e(157 -160) = 70.60742 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.60742 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.25000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.53779 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -3.16391 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -3.16391 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -3.16391 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -3.05962 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.94000 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.94000 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.94000 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.94000 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 1.81936 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 1.81936 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 1.81936 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 4.78963 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.05992 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.05992 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.05992 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.05992 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.63442 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.63442 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 8.80023 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 8.80023 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 8.80023 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.47661 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.47661 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.47661 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 11.66922 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 11.66922 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.07451 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.56483 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.60638 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 20.17459 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 20.31318 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 20.31318 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 20.31318 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 20.31318 eV 4 --> B_2 D_4 S_4 + e( 40 - 41) = 21.24245 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 21.24245 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.64528 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.64528 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.64528 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.61091 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.61091 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.61091 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.61592 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.61592 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.61592 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.70740 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 28.55527 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 28.55527 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 28.80794 eV 4 --> 2 A_1 D_1 S_1 + e( 57 - 60) = 28.80794 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 28.80794 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.99576 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 28.99576 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 28.99576 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.99576 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.62144 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.93229 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.93229 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.93229 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.24635 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.31983 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.57217 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.57217 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.57217 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.57217 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 36.50700 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 36.50700 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 36.50700 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.86713 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 37.98174 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 37.98174 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 37.98174 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 40.95241 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 41.69565 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 41.69565 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 41.69565 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 42.34045 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 42.34045 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.55143 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.55143 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.55143 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.55143 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.64746 eV 1 --> A_1 D_1 S_1 + e( 97 - 97) = 46.80497 eV 1 --> A_2 D_2 S_2 + e( 98 - 99) = 47.61783 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.61783 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 50.02310 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.02310 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.02310 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 51.78605 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 51.78605 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 51.78605 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 53.42759 eV 1 --> A_1 D_1 S_1 + e(109 -110) = 54.78013 eV 2 --> B_1 D_3 S_3 + e(109 -110) = 54.78013 eV 2 --> B_2 D_4 S_4 + e(111 -111) = 54.81560 eV 1 --> A_1 D_1 S_1 + e(112 -115) = 55.28448 eV 4 --> A_1 D_1 S_1 + e(112 -115) = 55.28448 eV 4 --> A_2 D_2 S_2 + e(112 -115) = 55.28448 eV 4 --> B_1 D_3 S_3 + e(112 -115) = 55.28448 eV 4 --> B_2 D_4 S_4 + e(116 -119) = 56.55650 eV 4 --> 2 A_1 D_1 S_1 + e(116 -119) = 56.55650 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 56.55650 eV 4 --> B_2 D_4 S_4 + e(120 -120) = 58.48960 eV 1 --> A_2 D_2 S_2 + e(121 -124) = 58.50890 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 58.50890 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 58.50890 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 58.50890 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 58.84639 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 58.84639 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.00261 eV 1 --> A_1 D_1 S_1 + e(128 -131) = 60.85148 eV 4 --> 2 A_1 D_1 S_1 + e(128 -131) = 60.85148 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 60.85148 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 60.88389 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 62.66555 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.66555 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.66555 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.66555 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.97055 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.97055 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.97055 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.09894 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 66.09894 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 66.09894 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.09894 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.24001 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 69.24001 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.24001 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.97317 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.97317 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.97317 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.46095 eV 4 --> A_1 D_1 S_1 + e(153 -156) = 70.46095 eV 4 --> A_2 D_2 S_2 + e(153 -156) = 70.46095 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.46095 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.50154 eV 4 --> 2 A_1 D_1 S_1 + e(157 -160) = 70.50154 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.50154 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.26667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.45897 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -3.27477 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.22337 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.22337 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.22337 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 0.98036 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.98036 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.98036 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.98036 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 2.01391 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 2.01391 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 2.01391 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 5.07333 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 5.95635 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 5.95635 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 5.95635 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 5.95635 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.71111 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.71111 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 8.59115 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 8.59115 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 8.59115 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.46524 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.46524 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.46524 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 11.49854 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 11.49854 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 11.90538 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.56074 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.55630 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 20.36263 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 20.56793 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 20.56793 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 20.56793 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 20.56793 eV 4 --> B_2 D_4 S_4 + e( 40 - 41) = 21.47796 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 21.47796 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.61455 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.61455 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.61455 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.69046 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.69046 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.69046 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.77903 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.77903 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.77903 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.63265 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 28.35329 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 28.35329 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 28.73445 eV 4 --> 2 A_1 D_1 S_1 + e( 57 - 60) = 28.73445 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 28.73445 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.80928 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 28.80928 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 28.80928 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.80928 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.73717 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.82299 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.82299 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.82299 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 33.99632 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.20555 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.47524 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.47524 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.47524 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.47524 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 36.26055 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 36.26055 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 36.26055 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.82811 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.00342 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.00342 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.00342 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.05325 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 42.00070 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 42.00070 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 42.00070 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 42.52346 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 42.52346 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.46610 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.46610 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.46610 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.46610 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.85016 eV 1 --> A_1 D_1 S_1 + e( 97 - 97) = 46.51574 eV 1 --> A_2 D_2 S_2 + e( 98 - 99) = 47.76423 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.76423 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 50.28136 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.28136 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.28136 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 52.17890 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 52.17890 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 52.17890 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 54.07322 eV 1 --> A_1 D_1 S_1 + e(109 -109) = 54.36264 eV 1 --> A_1 D_1 S_1 + e(110 -111) = 54.39938 eV 2 --> B_1 D_3 S_3 + e(110 -111) = 54.39938 eV 2 --> B_2 D_4 S_4 + e(112 -115) = 55.58340 eV 4 --> A_1 D_1 S_1 + e(112 -115) = 55.58340 eV 4 --> A_2 D_2 S_2 + e(112 -115) = 55.58340 eV 4 --> B_1 D_3 S_3 + e(112 -115) = 55.58340 eV 4 --> B_2 D_4 S_4 + e(116 -119) = 56.13953 eV 4 --> 2 A_1 D_1 S_1 + e(116 -119) = 56.13953 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 56.13953 eV 4 --> B_2 D_4 S_4 + e(120 -123) = 58.34900 eV 4 --> A_1 D_1 S_1 + e(120 -123) = 58.34900 eV 4 --> A_2 D_2 S_2 + e(120 -123) = 58.34900 eV 4 --> B_1 D_3 S_3 + e(120 -123) = 58.34900 eV 4 --> B_2 D_4 S_4 + e(124 -125) = 58.59979 eV 2 --> B_1 D_3 S_3 + e(124 -125) = 58.59979 eV 2 --> B_2 D_4 S_4 + e(126 -126) = 58.97896 eV 1 --> A_2 D_2 S_2 + e(127 -127) = 59.92226 eV 1 --> A_1 D_1 S_1 + e(128 -131) = 60.47087 eV 4 --> 2 A_1 D_1 S_1 + e(128 -131) = 60.47087 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 60.47087 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 60.68680 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 62.61039 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.61039 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.61039 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.61039 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.87887 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.87887 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.87887 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.26941 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 66.26941 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 66.26941 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.26941 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.16717 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 69.16717 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.16717 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.84438 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.84438 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.84438 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.39959 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 70.39959 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.39959 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.88351 eV 4 --> A_1 D_1 S_1 + e(157 -160) = 70.88351 eV 4 --> A_2 D_2 S_2 + e(157 -160) = 70.88351 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.88351 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.28333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.37480 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -3.48582 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.27942 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.27942 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.27942 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.02169 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.02169 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.02169 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.02169 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 2.21320 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 2.21320 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 2.21320 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 5.35638 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 5.85422 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 5.85422 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 5.85422 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 5.85422 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.79256 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.79256 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 8.37670 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 8.37670 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 8.37670 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.45446 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.45446 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.45446 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 11.32772 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 11.32772 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 11.72849 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.56073 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.50672 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 20.55802 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 20.83154 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 20.83154 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 20.83154 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 20.83154 eV 4 --> B_2 D_4 S_4 + e( 40 - 43) = 21.58596 eV 4 --> 2 A_1 D_1 S_1 + e( 40 - 43) = 21.58596 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 21.58596 eV 4 --> B_2 D_4 S_4 + e( 44 - 45) = 21.71907 eV 2 --> B_1 D_3 S_3 + e( 44 - 45) = 21.71907 eV 2 --> B_2 D_4 S_4 + e( 46 - 49) = 22.77125 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.77125 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.77125 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.94686 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.94686 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.94686 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.53616 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 28.14425 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 28.14425 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 28.61071 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 28.61071 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 28.61071 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 28.61071 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.65350 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 28.65350 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.65350 eV 4 --> B_2 D_4 S_4 + e( 65 - 68) = 33.72068 eV 4 --> 2 A_1 D_1 S_1 + e( 65 - 68) = 33.72068 eV 4 --> B_1 D_3 S_3 + e( 65 - 68) = 33.72068 eV 4 --> B_2 D_4 S_4 + e( 69 - 69) = 33.78061 eV 1 --> A_1 D_1 S_1 + e( 70 - 70) = 33.85926 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.08924 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.38262 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.38262 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.38262 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.38262 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 36.02245 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 36.02245 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 36.02245 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.78179 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.02752 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.02752 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.02752 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.16060 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 42.32322 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 42.32322 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 42.32322 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 42.71764 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 42.71764 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.38762 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.38762 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.38762 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.38762 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 46.05157 eV 1 --> A_1 D_1 S_1 + e( 97 - 97) = 46.23299 eV 1 --> A_2 D_2 S_2 + e( 98 - 99) = 47.89135 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.89135 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 50.53931 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.53931 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.53931 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 52.56985 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 52.56985 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 52.56985 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 53.91995 eV 1 --> A_1 D_1 S_1 + e(109 -110) = 54.05733 eV 2 --> B_1 D_3 S_3 + e(109 -110) = 54.05733 eV 2 --> B_2 D_4 S_4 + e(111 -111) = 54.73720 eV 1 --> A_1 D_1 S_1 + e(112 -115) = 55.71084 eV 4 --> 2 A_1 D_1 S_1 + e(112 -115) = 55.71084 eV 4 --> B_1 D_3 S_3 + e(112 -115) = 55.71084 eV 4 --> B_2 D_4 S_4 + e(116 -119) = 55.87027 eV 4 --> A_1 D_1 S_1 + e(116 -119) = 55.87027 eV 4 --> A_2 D_2 S_2 + e(116 -119) = 55.87027 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 55.87027 eV 4 --> B_2 D_4 S_4 + e(120 -123) = 58.21019 eV 4 --> A_1 D_1 S_1 + e(120 -123) = 58.21019 eV 4 --> A_2 D_2 S_2 + e(120 -123) = 58.21019 eV 4 --> B_1 D_3 S_3 + e(120 -123) = 58.21019 eV 4 --> B_2 D_4 S_4 + e(124 -125) = 58.34644 eV 2 --> B_1 D_3 S_3 + e(124 -125) = 58.34644 eV 2 --> B_2 D_4 S_4 + e(126 -126) = 59.47474 eV 1 --> A_2 D_2 S_2 + e(127 -127) = 59.84916 eV 1 --> A_1 D_1 S_1 + e(128 -131) = 60.10330 eV 4 --> 2 A_1 D_1 S_1 + e(128 -131) = 60.10330 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 60.10330 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 60.50233 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 62.54782 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.54782 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.54782 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.54782 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.78622 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.78622 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.78622 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.45090 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 66.45090 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 66.45090 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.45090 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.09762 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 69.09762 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.09762 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.70829 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.70829 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.70829 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.30613 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 70.30613 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.30613 eV 4 --> B_2 D_4 S_4 + e(157 -157) = 71.15169 eV 1 --> A_1 D_1 S_1 + e(158 -160) = 71.28191 eV 3 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.30000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.28561 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -3.69183 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.33226 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.33226 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.33226 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.06364 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.06364 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.06364 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.06364 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 2.41653 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 2.41653 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 2.41653 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 5.63855 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 5.75535 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 5.75535 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 5.75535 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 5.75535 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.87889 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.87889 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 8.15663 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 8.15663 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 8.15663 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.44395 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.44395 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.44395 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 11.15709 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 11.15709 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 11.54420 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.56539 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.45621 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 20.76074 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 21.10324 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 21.10324 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 21.10324 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 21.10324 eV 4 --> B_2 D_4 S_4 + e( 40 - 43) = 21.55622 eV 4 --> 2 A_1 D_1 S_1 + e( 40 - 43) = 21.55622 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 21.55622 eV 4 --> B_2 D_4 S_4 + e( 44 - 45) = 21.96392 eV 2 --> B_1 D_3 S_3 + e( 44 - 45) = 21.96392 eV 2 --> B_2 D_4 S_4 + e( 46 - 49) = 22.85049 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.85049 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.85049 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 24.11819 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 24.11819 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 24.11819 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.41689 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 27.92938 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 27.92938 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 28.39949 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 28.39949 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 28.39949 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 28.39949 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.56248 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 28.56248 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.56248 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.59999 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.62498 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.62498 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.62498 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 33.98513 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 34.97113 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.29611 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.29611 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.29611 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.29611 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 35.79399 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 35.79399 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 35.79399 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.73669 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.04685 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.04685 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.04685 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.27445 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 42.65993 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 42.65993 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 42.65993 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 42.92268 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 42.92268 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.31702 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.31702 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.31702 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.31702 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.95672 eV 1 --> A_2 D_2 S_2 + e( 97 - 97) = 46.25371 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 47.99208 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.99208 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 50.78929 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.78929 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.78929 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 52.95412 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 52.95412 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 52.95412 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 53.48773 eV 1 --> A_1 D_1 S_1 + e(109 -110) = 53.76127 eV 2 --> B_1 D_3 S_3 + e(109 -110) = 53.76127 eV 2 --> B_2 D_4 S_4 + e(111 -114) = 55.27902 eV 4 --> 2 A_1 D_1 S_1 + e(111 -114) = 55.27902 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 55.27902 eV 4 --> B_2 D_4 S_4 + e(115 -115) = 55.41715 eV 1 --> A_1 D_1 S_1 + e(116 -119) = 56.13866 eV 4 --> A_1 D_1 S_1 + e(116 -119) = 56.13866 eV 4 --> A_2 D_2 S_2 + e(116 -119) = 56.13866 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 56.13866 eV 4 --> B_2 D_4 S_4 + e(120 -121) = 58.08284 eV 2 --> B_1 D_3 S_3 + e(120 -121) = 58.08284 eV 2 --> B_2 D_4 S_4 + e(122 -125) = 58.09748 eV 4 --> A_1 D_1 S_1 + e(122 -125) = 58.09748 eV 4 --> A_2 D_2 S_2 + e(122 -125) = 58.09748 eV 4 --> B_1 D_3 S_3 + e(122 -125) = 58.09748 eV 4 --> B_2 D_4 S_4 + e(126 -129) = 59.74325 eV 4 --> 2 A_1 D_1 S_1 + e(126 -129) = 59.74325 eV 4 --> B_1 D_3 S_3 + e(126 -129) = 59.74325 eV 4 --> B_2 D_4 S_4 + e(130 -130) = 59.77752 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 59.97693 eV 1 --> A_2 D_2 S_2 + e(132 -132) = 60.33150 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 62.47802 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.47802 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.47802 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.47802 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.69120 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.69120 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.69120 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.64427 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 66.64427 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 66.64427 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.64427 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.03232 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 69.03232 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.03232 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.56524 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.56524 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.56524 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.21594 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 70.21594 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.21594 eV 4 --> B_2 D_4 S_4 + e(157 -157) = 71.02360 eV 1 --> A_1 D_1 S_1 + e(158 -160) = 71.63940 eV 3 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.31667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.19139 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -3.89455 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.38126 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.38126 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.38126 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.10527 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.10527 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.10527 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.10527 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 2.62366 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 2.62366 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 2.62366 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.65828 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.65828 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.65828 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.65828 eV 4 --> B_2 D_4 S_4 + e( 19 - 19) = 5.91685 eV 1 --> A_1 D_1 S_1 + e( 20 - 23) = 7.93322 eV 4 --> 2 A_1 D_1 S_1 + e( 20 - 23) = 7.93322 eV 4 --> B_1 D_3 S_3 + e( 20 - 23) = 7.93322 eV 4 --> B_2 D_4 S_4 + e( 24 - 25) = 7.96960 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 7.96960 eV 2 --> B_2 D_4 S_4 + e( 26 - 29) = 10.43548 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.43548 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.43548 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 10.98716 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 10.98716 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 11.35286 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.57050 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.40628 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 20.97050 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 21.38113 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 21.38113 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 21.38113 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 21.38113 eV 4 --> B_2 D_4 S_4 + e( 40 - 43) = 21.52896 eV 4 --> 2 A_1 D_1 S_1 + e( 40 - 43) = 21.52896 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 21.52896 eV 4 --> B_2 D_4 S_4 + e( 44 - 45) = 22.21194 eV 2 --> B_1 D_3 S_3 + e( 44 - 45) = 22.21194 eV 2 --> B_2 D_4 S_4 + e( 46 - 49) = 22.92932 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.92932 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.92932 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 24.29231 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 24.29231 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 24.29231 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.27459 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 27.70679 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 27.70679 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 28.17617 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 28.17617 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 28.17617 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 28.17617 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.46294 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 28.46294 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.46294 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.45443 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.53695 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.53695 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.53695 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.11481 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 34.84733 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.21451 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.21451 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.21451 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.21451 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 35.57741 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 35.57741 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 35.57741 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.66668 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.06572 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.06572 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.06572 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.39480 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 43.01183 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 43.01183 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 43.01183 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 43.13836 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 43.13836 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.25200 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.25200 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.25200 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.25200 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.68694 eV 1 --> A_2 D_2 S_2 + e( 97 - 97) = 46.45827 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 48.05578 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 48.05578 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 51.02194 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 51.02194 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 51.02194 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 53.06551 eV 1 --> A_1 D_1 S_1 + e(105 -108) = 53.33082 eV 4 --> 2 A_2 D_2 S_2 + e(105 -108) = 53.33082 eV 4 --> B_1 D_3 S_3 + e(105 -108) = 53.33082 eV 4 --> B_2 D_4 S_4 + e(109 -110) = 53.51902 eV 2 --> B_1 D_3 S_3 + e(109 -110) = 53.51902 eV 2 --> B_2 D_4 S_4 + e(111 -114) = 54.85924 eV 4 --> 2 A_1 D_1 S_1 + e(111 -114) = 54.85924 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 54.85924 eV 4 --> B_2 D_4 S_4 + e(115 -115) = 56.11100 eV 1 --> A_1 D_1 S_1 + e(116 -119) = 56.37749 eV 4 --> A_1 D_1 S_1 + e(116 -119) = 56.37749 eV 4 --> A_2 D_2 S_2 + e(116 -119) = 56.37749 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 56.37749 eV 4 --> B_2 D_4 S_4 + e(120 -121) = 57.80996 eV 2 --> B_1 D_3 S_3 + e(120 -121) = 57.80996 eV 2 --> B_2 D_4 S_4 + e(122 -125) = 58.01845 eV 4 --> A_1 D_1 S_1 + e(122 -125) = 58.01845 eV 4 --> A_2 D_2 S_2 + e(122 -125) = 58.01845 eV 4 --> B_1 D_3 S_3 + e(122 -125) = 58.01845 eV 4 --> B_2 D_4 S_4 + e(126 -129) = 59.39178 eV 4 --> 2 A_1 D_1 S_1 + e(126 -129) = 59.39178 eV 4 --> B_1 D_3 S_3 + e(126 -129) = 59.39178 eV 4 --> B_2 D_4 S_4 + e(130 -130) = 59.71208 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 60.17063 eV 1 --> A_1 D_1 S_1 + e(132 -132) = 60.48552 eV 1 --> A_2 D_2 S_2 + e(133 -136) = 62.40137 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.40137 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.40137 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.40137 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.59703 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.59703 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.59703 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.84709 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 66.84709 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 66.84709 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.84709 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.97254 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 68.97254 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.97254 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.42051 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.42051 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.42051 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.13369 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 70.13369 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.13369 eV 4 --> B_2 D_4 S_4 + e(157 -157) = 70.78605 eV 1 --> A_1 D_1 S_1 + e(158 -160) = 71.93359 eV 3 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.33333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.09209 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -4.09295 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.42634 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.42634 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.42634 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.14634 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.14634 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.14634 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.14634 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 2.83429 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 2.83429 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 2.83429 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.56606 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.56606 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.56606 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.56606 eV 4 --> B_2 D_4 S_4 + e( 19 - 19) = 6.19640 eV 1 --> A_1 D_1 S_1 + e( 20 - 23) = 7.70624 eV 4 --> 2 A_1 D_1 S_1 + e( 20 - 23) = 7.70624 eV 4 --> B_1 D_3 S_3 + e( 20 - 23) = 7.70624 eV 4 --> B_2 D_4 S_4 + e( 24 - 25) = 8.06505 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.06505 eV 2 --> B_2 D_4 S_4 + e( 26 - 29) = 10.42609 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.42609 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.42609 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 10.82139 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 10.82139 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 11.15589 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.58186 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.35565 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 21.18761 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 21.50361 eV 4 --> 2 A_1 D_1 S_1 + e( 36 - 39) = 21.50361 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 21.50361 eV 4 --> B_2 D_4 S_4 + e( 40 - 43) = 21.66449 eV 4 --> A_1 D_1 S_1 + e( 40 - 43) = 21.66449 eV 4 --> A_2 D_2 S_2 + e( 40 - 43) = 21.66449 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 21.66449 eV 4 --> B_2 D_4 S_4 + e( 44 - 45) = 22.46355 eV 2 --> B_1 D_3 S_3 + e( 44 - 45) = 22.46355 eV 2 --> B_2 D_4 S_4 + e( 46 - 49) = 23.00645 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 23.00645 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 23.00645 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 24.46801 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 24.46801 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 24.46801 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.10985 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 27.48021 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 27.48021 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 27.94451 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 27.94451 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 27.94451 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 27.94451 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.35643 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 28.35643 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.35643 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.34307 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.45716 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.45716 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.45716 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.24686 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 34.72663 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.13981 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.13981 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.13981 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.13981 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 35.37365 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 35.37365 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 35.37365 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.59856 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.08303 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.08303 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.08303 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.52167 eV 1 --> A_2 D_2 S_2 + e( 86 - 87) = 43.36570 eV 2 --> B_1 D_3 S_3 + e( 86 - 87) = 43.36570 eV 2 --> B_2 D_4 S_4 + e( 88 - 91) = 43.37719 eV 4 --> 2 A_1 D_1 S_1 + e( 88 - 91) = 43.37719 eV 4 --> B_1 D_3 S_3 + e( 88 - 91) = 43.37719 eV 4 --> B_2 D_4 S_4 + e( 92 - 95) = 44.19382 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.19382 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.19382 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.19382 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.42365 eV 1 --> A_2 D_2 S_2 + e( 97 - 97) = 46.66679 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 48.07604 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 48.07604 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 51.22036 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 51.22036 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 51.22036 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 52.65476 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.33806 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.33806 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 53.69663 eV 4 --> 2 A_2 D_2 S_2 + e(107 -110) = 53.69663 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 53.69663 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 54.47180 eV 4 --> 2 A_1 D_1 S_1 + e(111 -114) = 54.47180 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 54.47180 eV 4 --> B_2 D_4 S_4 + e(115 -118) = 56.57501 eV 4 --> A_1 D_1 S_1 + e(115 -118) = 56.57501 eV 4 --> A_2 D_2 S_2 + e(115 -118) = 56.57501 eV 4 --> B_1 D_3 S_3 + e(115 -118) = 56.57501 eV 4 --> B_2 D_4 S_4 + e(119 -119) = 56.81728 eV 1 --> A_1 D_1 S_1 + e(120 -121) = 57.53392 eV 2 --> B_1 D_3 S_3 + e(120 -121) = 57.53392 eV 2 --> B_2 D_4 S_4 + e(122 -125) = 57.98449 eV 4 --> A_1 D_1 S_1 + e(122 -125) = 57.98449 eV 4 --> A_2 D_2 S_2 + e(122 -125) = 57.98449 eV 4 --> B_1 D_3 S_3 + e(122 -125) = 57.98449 eV 4 --> B_2 D_4 S_4 + e(126 -129) = 59.04556 eV 4 --> 2 A_1 D_1 S_1 + e(126 -129) = 59.04556 eV 4 --> B_1 D_3 S_3 + e(126 -129) = 59.04556 eV 4 --> B_2 D_4 S_4 + e(130 -130) = 59.64877 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 60.02599 eV 1 --> A_1 D_1 S_1 + e(132 -132) = 61.00050 eV 1 --> A_2 D_2 S_2 + e(133 -136) = 62.31856 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.31856 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.31856 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.31856 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.49903 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.49903 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.49903 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 67.06474 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 67.06474 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 67.06474 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 67.06474 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.91892 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 68.91892 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.91892 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.27562 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.27562 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.27562 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.05832 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 70.05832 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.05832 eV 4 --> B_2 D_4 S_4 + e(157 -157) = 70.46147 eV 1 --> A_1 D_1 S_1 + e(158 -160) = 72.14276 eV 3 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.35000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.98789 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -4.28700 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.46766 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.46766 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.46766 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.18614 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.18614 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.18614 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.18614 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 3.04581 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 3.04581 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 3.04581 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.47741 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.47741 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.47741 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.47741 eV 4 --> B_2 D_4 S_4 + e( 19 - 19) = 6.47436 eV 1 --> A_1 D_1 S_1 + e( 20 - 23) = 7.47633 eV 4 --> 2 A_1 D_1 S_1 + e( 20 - 23) = 7.47633 eV 4 --> B_1 D_3 S_3 + e( 20 - 23) = 7.47633 eV 4 --> B_2 D_4 S_4 + e( 24 - 25) = 8.16506 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.16506 eV 2 --> B_2 D_4 S_4 + e( 26 - 29) = 10.41677 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.41677 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.41677 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 10.65408 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 10.65408 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 10.95144 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.59679 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.30385 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 21.41172 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 21.47880 eV 4 --> 2 A_1 D_1 S_1 + e( 36 - 39) = 21.47880 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 21.47880 eV 4 --> B_2 D_4 S_4 + e( 40 - 43) = 21.95108 eV 4 --> A_1 D_1 S_1 + e( 40 - 43) = 21.95108 eV 4 --> A_2 D_2 S_2 + e( 40 - 43) = 21.95108 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 21.95108 eV 4 --> B_2 D_4 S_4 + e( 44 - 45) = 22.71644 eV 2 --> B_1 D_3 S_3 + e( 44 - 45) = 22.71644 eV 2 --> B_2 D_4 S_4 + e( 46 - 49) = 23.07928 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 23.07928 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 23.07928 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 24.64104 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 24.64104 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 24.64104 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 25.92402 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 27.24889 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 27.24889 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 27.69897 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 27.69897 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 27.69897 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 27.69897 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.23909 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 28.23909 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.23909 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.26422 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.38285 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.38285 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.38285 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.38091 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 34.60508 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.06999 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.06999 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.06999 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.06999 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 35.18378 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 35.18378 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 35.18378 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.52352 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.09678 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.09678 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.09678 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.65502 eV 1 --> A_2 D_2 S_2 + e( 86 - 87) = 43.60181 eV 2 --> B_1 D_3 S_3 + e( 86 - 87) = 43.60181 eV 2 --> B_2 D_4 S_4 + e( 88 - 91) = 43.75387 eV 4 --> 2 A_1 D_1 S_1 + e( 88 - 91) = 43.75387 eV 4 --> B_1 D_3 S_3 + e( 88 - 91) = 43.75387 eV 4 --> B_2 D_4 S_4 + e( 92 - 95) = 44.14091 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.14091 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.14091 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.14091 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.16685 eV 1 --> A_2 D_2 S_2 + e( 97 - 97) = 46.88023 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 48.04642 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 48.04642 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 51.35579 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 51.35579 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 51.35579 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 52.25493 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.22381 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.22381 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 54.04613 eV 4 --> 2 A_2 D_2 S_2 + e(107 -110) = 54.04613 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 54.04613 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 54.14378 eV 4 --> 2 A_1 D_1 S_1 + e(111 -114) = 54.14378 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 54.14378 eV 4 --> B_2 D_4 S_4 + e(115 -118) = 56.71548 eV 4 --> A_1 D_1 S_1 + e(115 -118) = 56.71548 eV 4 --> A_2 D_2 S_2 + e(115 -118) = 56.71548 eV 4 --> B_1 D_3 S_3 + e(115 -118) = 56.71548 eV 4 --> B_2 D_4 S_4 + e(119 -120) = 57.24544 eV 2 --> B_1 D_3 S_3 + e(119 -120) = 57.24544 eV 2 --> B_2 D_4 S_4 + e(121 -121) = 57.53374 eV 1 --> A_1 D_1 S_1 + e(122 -125) = 58.00717 eV 4 --> A_1 D_1 S_1 + e(122 -125) = 58.00717 eV 4 --> A_2 D_2 S_2 + e(122 -125) = 58.00717 eV 4 --> B_1 D_3 S_3 + e(122 -125) = 58.00717 eV 4 --> B_2 D_4 S_4 + e(126 -129) = 58.70238 eV 4 --> 2 A_1 D_1 S_1 + e(126 -129) = 58.70238 eV 4 --> B_1 D_3 S_3 + e(126 -129) = 58.70238 eV 4 --> B_2 D_4 S_4 + e(130 -130) = 59.58591 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 59.89506 eV 1 --> A_1 D_1 S_1 + e(132 -132) = 61.52187 eV 1 --> A_2 D_2 S_2 + e(133 -136) = 62.22957 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.22957 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.22957 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.22957 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.39987 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.39987 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.39987 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 67.28893 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 67.28893 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 67.28893 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 67.28893 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.86982 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 68.86982 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.86982 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.13193 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.13193 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.13193 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 69.98462 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.98462 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.98462 eV 4 --> B_2 D_4 S_4 + e(157 -157) = 70.04913 eV 1 --> A_1 D_1 S_1 + e(158 -158) = 71.99050 eV 1 --> A_2 D_2 S_2 + e(159 -160) = 72.24810 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.36667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.87873 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -4.47592 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.50476 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.50476 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.50476 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.22403 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.22403 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.22403 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.22403 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 3.26087 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 3.26087 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 3.26087 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.39438 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.39438 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.39438 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.39438 eV 4 --> B_2 D_4 S_4 + e( 19 - 19) = 6.75078 eV 1 --> A_1 D_1 S_1 + e( 20 - 23) = 7.24578 eV 4 --> 2 A_1 D_1 S_1 + e( 20 - 23) = 7.24578 eV 4 --> B_1 D_3 S_3 + e( 20 - 23) = 7.24578 eV 4 --> B_2 D_4 S_4 + e( 24 - 25) = 8.27201 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.27201 eV 2 --> B_2 D_4 S_4 + e( 26 - 29) = 10.40846 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.40846 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.40846 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 10.48866 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 10.48866 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 10.74090 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.61549 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.25216 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.45671 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.45671 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.45671 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 21.64367 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 22.23960 eV 4 --> A_1 D_1 S_1 + e( 40 - 43) = 22.23960 eV 4 --> A_2 D_2 S_2 + e( 40 - 43) = 22.23960 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 22.23960 eV 4 --> B_2 D_4 S_4 + e( 44 - 45) = 22.97112 eV 2 --> B_1 D_3 S_3 + e( 44 - 45) = 22.97112 eV 2 --> B_2 D_4 S_4 + e( 46 - 49) = 23.14852 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 23.14852 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 23.14852 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 24.81619 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 24.81619 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 24.81619 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 25.71909 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 27.01794 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 27.01794 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 27.44511 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 27.44511 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 27.44511 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 27.44511 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.11720 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 28.11720 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.11720 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.21560 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.31881 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.31881 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.31881 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.48779 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 34.51654 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.00666 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.00666 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.00666 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.00666 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 35.00980 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 35.00980 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 35.00980 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.44637 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.11053 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.11053 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.11053 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.79489 eV 1 --> A_2 D_2 S_2 + e( 86 - 87) = 43.84757 eV 2 --> B_1 D_3 S_3 + e( 86 - 87) = 43.84757 eV 2 --> B_2 D_4 S_4 + e( 88 - 91) = 44.09413 eV 4 --> A_1 D_1 S_1 + e( 88 - 91) = 44.09413 eV 4 --> A_2 D_2 S_2 + e( 88 - 91) = 44.09413 eV 4 --> B_1 D_3 S_3 + e( 88 - 91) = 44.09413 eV 4 --> B_2 D_4 S_4 + e( 92 - 95) = 44.14090 eV 4 --> 2 A_1 D_1 S_1 + e( 92 - 95) = 44.14090 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.14090 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 44.91654 eV 1 --> A_2 D_2 S_2 + e( 97 - 97) = 47.09971 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 47.96815 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.96815 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 51.39070 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 51.39070 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 51.39070 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 51.86613 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.17949 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.17949 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 53.92204 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 53.92204 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 53.92204 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 54.37750 eV 4 --> 2 A_2 D_2 S_2 + e(111 -114) = 54.37750 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 54.37750 eV 4 --> B_2 D_4 S_4 + e(115 -118) = 56.79478 eV 4 --> A_1 D_1 S_1 + e(115 -118) = 56.79478 eV 4 --> A_2 D_2 S_2 + e(115 -118) = 56.79478 eV 4 --> B_1 D_3 S_3 + e(115 -118) = 56.79478 eV 4 --> B_2 D_4 S_4 + e(119 -120) = 56.95107 eV 2 --> B_1 D_3 S_3 + e(119 -120) = 56.95107 eV 2 --> B_2 D_4 S_4 + e(121 -124) = 58.08936 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 58.08936 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 58.08936 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 58.08936 eV 4 --> B_2 D_4 S_4 + e(125 -125) = 58.25920 eV 1 --> A_1 D_1 S_1 + e(126 -129) = 58.36245 eV 4 --> 2 A_1 D_1 S_1 + e(126 -129) = 58.36245 eV 4 --> B_1 D_3 S_3 + e(126 -129) = 58.36245 eV 4 --> B_2 D_4 S_4 + e(130 -130) = 59.52766 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 59.77826 eV 1 --> A_1 D_1 S_1 + e(132 -132) = 62.04966 eV 1 --> A_2 D_2 S_2 + e(133 -136) = 62.13540 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.13540 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.13540 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.13540 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.30112 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.30112 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.30112 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 67.52212 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 67.52212 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 67.52212 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 67.52212 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.82908 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 68.82908 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.82908 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 68.99471 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 68.99471 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 68.99471 eV 4 --> B_2 D_4 S_4 + e(153 -153) = 69.56357 eV 1 --> A_1 D_1 S_1 + e(154 -157) = 69.92031 eV 4 --> 2 A_1 D_1 S_1 + e(154 -157) = 69.92031 eV 4 --> B_1 D_3 S_3 + e(154 -157) = 69.92031 eV 4 --> B_2 D_4 S_4 + e(158 -158) = 71.35564 eV 1 --> A_2 D_2 S_2 + e(159 -160) = 72.24801 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.38333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.76461 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -4.66115 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.53767 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.53767 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.53767 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.25982 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.25982 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.25982 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.25982 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 3.47711 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 3.47711 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 3.47711 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.31900 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.31900 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.31900 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.31900 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 7.01517 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 7.01517 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 7.01517 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 7.02491 eV 1 --> A_1 D_1 S_1 + e( 24 - 25) = 8.38096 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.38096 eV 2 --> B_2 D_4 S_4 + e( 26 - 27) = 10.32543 eV 2 --> B_1 D_3 S_3 + e( 26 - 27) = 10.32543 eV 2 --> B_2 D_4 S_4 + e( 28 - 31) = 10.40092 eV 4 --> 2 A_2 D_2 S_2 + e( 28 - 31) = 10.40092 eV 4 --> B_1 D_3 S_3 + e( 28 - 31) = 10.40092 eV 4 --> B_2 D_4 S_4 + e( 32 - 32) = 10.52456 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.63718 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.20082 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.43682 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.43682 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.43682 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 21.88115 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 22.53061 eV 4 --> A_1 D_1 S_1 + e( 40 - 43) = 22.53061 eV 4 --> A_2 D_2 S_2 + e( 40 - 43) = 22.53061 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 22.53061 eV 4 --> B_2 D_4 S_4 + e( 44 - 47) = 23.21258 eV 4 --> 2 A_2 D_2 S_2 + e( 44 - 47) = 23.21258 eV 4 --> B_1 D_3 S_3 + e( 44 - 47) = 23.21258 eV 4 --> B_2 D_4 S_4 + e( 48 - 49) = 23.22721 eV 2 --> B_1 D_3 S_3 + e( 48 - 49) = 23.22721 eV 2 --> B_2 D_4 S_4 + e( 50 - 53) = 24.98892 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 24.98892 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 24.98892 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 25.49746 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 26.77840 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 26.77840 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 27.18670 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 27.18670 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 27.18670 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 27.18670 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.99079 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.99079 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.99079 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.19451 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.26287 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.26287 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.26287 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.36564 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 34.65318 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 34.85277 eV 4 --> 2 A_2 D_2 S_2 + e( 72 - 75) = 34.85277 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 34.85277 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 34.95246 eV 4 --> A_1 D_1 S_1 + e( 76 - 79) = 34.95246 eV 4 --> A_2 D_2 S_2 + e( 76 - 79) = 34.95246 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 34.95246 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.35800 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.12266 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.12266 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.12266 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.94125 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 44.05416 eV 4 --> A_1 D_1 S_1 + e( 86 - 89) = 44.05416 eV 4 --> A_2 D_2 S_2 + e( 86 - 89) = 44.05416 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 44.05416 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 44.10251 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 44.10251 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.53533 eV 4 --> 2 A_1 D_1 S_1 + e( 92 - 95) = 44.53533 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.53533 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 44.67272 eV 1 --> A_2 D_2 S_2 + e( 97 - 97) = 47.32609 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 47.83537 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.83537 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 51.29229 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 51.29229 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 51.29229 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 51.48839 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.20024 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.20024 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 53.83989 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 53.83989 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 53.83989 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 54.68600 eV 4 --> 2 A_2 D_2 S_2 + e(111 -114) = 54.68600 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 54.68600 eV 4 --> B_2 D_4 S_4 + e(115 -116) = 56.65207 eV 2 --> B_1 D_3 S_3 + e(115 -116) = 56.65207 eV 2 --> B_2 D_4 S_4 + e(117 -120) = 56.82491 eV 4 --> A_1 D_1 S_1 + e(117 -120) = 56.82491 eV 4 --> A_2 D_2 S_2 + e(117 -120) = 56.82491 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.82491 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 58.02486 eV 4 --> 2 A_1 D_1 S_1 + e(121 -124) = 58.02486 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 58.02486 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.21841 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.21841 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.21841 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.21841 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 58.99230 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.47477 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 59.67481 eV 1 --> A_1 D_1 S_1 + e(132 -135) = 62.04005 eV 4 --> A_1 D_1 S_1 + e(132 -135) = 62.04005 eV 4 --> A_2 D_2 S_2 + e(132 -135) = 62.04005 eV 4 --> B_1 D_3 S_3 + e(132 -135) = 62.04005 eV 4 --> B_2 D_4 S_4 + e(136 -136) = 62.58380 eV 1 --> A_2 D_2 S_2 + e(137 -140) = 65.20406 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.20406 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.20406 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 67.76818 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 67.76818 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 67.76818 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 67.76818 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.79487 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 68.79487 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.79487 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 68.86606 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 68.86606 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 68.86606 eV 4 --> B_2 D_4 S_4 + e(153 -153) = 69.01210 eV 1 --> A_1 D_1 S_1 + e(154 -157) = 69.86222 eV 4 --> 2 A_1 D_1 S_1 + e(154 -157) = 69.86222 eV 4 --> B_1 D_3 S_3 + e(154 -157) = 69.86222 eV 4 --> B_2 D_4 S_4 + e(158 -158) = 70.72696 eV 1 --> A_2 D_2 S_2 + e(159 -160) = 72.15491 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.40000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.64556 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -4.84188 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.56634 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.56634 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.56634 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.29259 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.29259 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.29259 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.29259 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 3.69327 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 3.69327 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 3.69327 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.25138 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.25138 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.25138 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.25138 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 6.78568 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 6.78568 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 6.78568 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 7.29759 eV 1 --> A_1 D_1 S_1 + e( 24 - 25) = 8.49566 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.49566 eV 2 --> B_2 D_4 S_4 + e( 26 - 27) = 10.16467 eV 2 --> B_1 D_3 S_3 + e( 26 - 27) = 10.16467 eV 2 --> B_2 D_4 S_4 + e( 28 - 28) = 10.30271 eV 1 --> A_1 D_1 S_1 + e( 29 - 32) = 10.39391 eV 4 --> 2 A_2 D_2 S_2 + e( 29 - 32) = 10.39391 eV 4 --> B_1 D_3 S_3 + e( 29 - 32) = 10.39391 eV 4 --> B_2 D_4 S_4 + e( 33 - 33) = 17.66202 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.15007 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.41867 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.41867 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.41867 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 22.12675 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 22.82016 eV 4 --> A_1 D_1 S_1 + e( 40 - 43) = 22.82016 eV 4 --> A_2 D_2 S_2 + e( 40 - 43) = 22.82016 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 22.82016 eV 4 --> B_2 D_4 S_4 + e( 44 - 47) = 23.27007 eV 4 --> 2 A_2 D_2 S_2 + e( 44 - 47) = 23.27007 eV 4 --> B_1 D_3 S_3 + e( 44 - 47) = 23.27007 eV 4 --> B_2 D_4 S_4 + e( 48 - 49) = 23.48435 eV 2 --> B_1 D_3 S_3 + e( 48 - 49) = 23.48435 eV 2 --> B_2 D_4 S_4 + e( 50 - 53) = 25.15565 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 25.15565 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 25.15565 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 25.26174 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 26.53823 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 26.53823 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 26.92470 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 26.92470 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 26.92470 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 26.92470 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.86207 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.86207 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.86207 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.19801 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.21474 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.21474 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.21474 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.25177 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 34.71388 eV 4 --> 2 A_2 D_2 S_2 + e( 71 - 74) = 34.71388 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 34.71388 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 34.79026 eV 1 --> A_1 D_1 S_1 + e( 76 - 79) = 34.90560 eV 4 --> A_1 D_1 S_1 + e( 76 - 79) = 34.90560 eV 4 --> A_2 D_2 S_2 + e( 76 - 79) = 34.90560 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 34.90560 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.26340 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.13184 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.13184 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.13184 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 42.09411 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 44.01996 eV 4 --> A_1 D_1 S_1 + e( 86 - 89) = 44.01996 eV 4 --> A_2 D_2 S_2 + e( 86 - 89) = 44.01996 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 44.01996 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 44.36608 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 44.36608 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 44.43539 eV 1 --> A_2 D_2 S_2 + e( 93 - 96) = 44.93342 eV 4 --> 2 A_1 D_1 S_1 + e( 93 - 96) = 44.93342 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 44.93342 eV 4 --> B_2 D_4 S_4 + e( 97 - 97) = 47.56011 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 47.65798 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.65798 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 51.06619 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 51.06619 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 51.06619 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 51.12181 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.28096 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.28096 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 53.89476 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 53.89476 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 53.89476 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 54.96661 eV 4 --> 2 A_2 D_2 S_2 + e(111 -114) = 54.96661 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 54.96661 eV 4 --> B_2 D_4 S_4 + e(115 -116) = 56.34981 eV 2 --> B_1 D_3 S_3 + e(115 -116) = 56.34981 eV 2 --> B_2 D_4 S_4 + e(117 -120) = 56.82301 eV 4 --> A_1 D_1 S_1 + e(117 -120) = 56.82301 eV 4 --> A_2 D_2 S_2 + e(117 -120) = 56.82301 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.82301 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 57.68910 eV 4 --> 2 A_1 D_1 S_1 + e(121 -124) = 57.68910 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 57.68910 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.37292 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.37292 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.37292 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.37292 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 59.42801 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.58486 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 59.73170 eV 1 --> A_1 D_1 S_1 + e(132 -135) = 61.94430 eV 4 --> A_1 D_1 S_1 + e(132 -135) = 61.94430 eV 4 --> A_2 D_2 S_2 + e(132 -135) = 61.94430 eV 4 --> B_1 D_3 S_3 + e(132 -135) = 61.94430 eV 4 --> B_2 D_4 S_4 + e(136 -136) = 63.12431 eV 1 --> A_2 D_2 S_2 + e(137 -140) = 65.10989 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.10989 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.10989 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 68.02229 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 68.02229 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 68.02229 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 68.02229 eV 4 --> B_2 D_4 S_4 + e(145 -145) = 68.41502 eV 1 --> A_1 D_1 S_1 + e(146 -149) = 68.74877 eV 4 --> 2 A_2 D_2 S_2 + e(146 -149) = 68.74877 eV 4 --> B_1 D_3 S_3 + e(146 -149) = 68.74877 eV 4 --> B_2 D_4 S_4 + e(150 -153) = 68.76684 eV 4 --> 2 A_1 D_1 S_1 + e(150 -153) = 68.76684 eV 4 --> B_1 D_3 S_3 + e(150 -153) = 68.76684 eV 4 --> B_2 D_4 S_4 + e(154 -157) = 69.81029 eV 4 --> 2 A_1 D_1 S_1 + e(154 -157) = 69.81029 eV 4 --> B_1 D_3 S_3 + e(154 -157) = 69.81029 eV 4 --> B_2 D_4 S_4 + e(158 -158) = 70.10447 eV 1 --> A_2 D_2 S_2 + e(159 -160) = 71.98882 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.41667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.52159 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -5.01807 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.59068 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.59068 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.59068 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.32172 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.32172 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.32172 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.32172 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 3.90749 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 3.90749 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 3.90749 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.19240 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.19240 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.19240 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.19240 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 6.56108 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 6.56108 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 6.56108 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 7.56699 eV 1 --> A_1 D_1 S_1 + e( 24 - 25) = 8.61330 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.61330 eV 2 --> B_2 D_4 S_4 + e( 26 - 27) = 10.00661 eV 2 --> B_1 D_3 S_3 + e( 26 - 27) = 10.00661 eV 2 --> B_2 D_4 S_4 + e( 28 - 28) = 10.07559 eV 1 --> A_1 D_1 S_1 + e( 29 - 32) = 10.38821 eV 4 --> 2 A_2 D_2 S_2 + e( 29 - 32) = 10.38821 eV 4 --> B_1 D_3 S_3 + e( 29 - 32) = 10.38821 eV 4 --> B_2 D_4 S_4 + e( 33 - 33) = 17.68989 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.10013 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.40384 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.40384 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.40384 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 22.37627 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 23.10486 eV 4 --> A_1 D_1 S_1 + e( 40 - 43) = 23.10486 eV 4 --> A_2 D_2 S_2 + e( 40 - 43) = 23.10486 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 23.10486 eV 4 --> B_2 D_4 S_4 + e( 44 - 47) = 23.32088 eV 4 --> 2 A_2 D_2 S_2 + e( 44 - 47) = 23.32088 eV 4 --> B_1 D_3 S_3 + e( 44 - 47) = 23.32088 eV 4 --> B_2 D_4 S_4 + e( 48 - 49) = 23.74222 eV 2 --> B_1 D_3 S_3 + e( 48 - 49) = 23.74222 eV 2 --> B_2 D_4 S_4 + e( 50 - 50) = 25.01462 eV 1 --> A_1 D_1 S_1 + e( 51 - 54) = 25.31806 eV 4 --> 2 A_1 D_1 S_1 + e( 51 - 54) = 25.31806 eV 4 --> B_1 D_3 S_3 + e( 51 - 54) = 25.31806 eV 4 --> B_2 D_4 S_4 + e( 55 - 56) = 26.29219 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 26.29219 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 26.66276 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 26.66276 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 26.66276 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 26.66276 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.73491 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.73491 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.73491 eV 4 --> B_2 D_4 S_4 + e( 65 - 68) = 33.17469 eV 4 --> 2 A_1 D_1 S_1 + e( 65 - 68) = 33.17469 eV 4 --> B_1 D_3 S_3 + e( 65 - 68) = 33.17469 eV 4 --> B_2 D_4 S_4 + e( 69 - 69) = 33.22312 eV 1 --> A_1 D_1 S_1 + e( 70 - 70) = 34.13095 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 34.59427 eV 4 --> 2 A_2 D_2 S_2 + e( 71 - 74) = 34.59427 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 34.59427 eV 4 --> B_2 D_4 S_4 + e( 75 - 78) = 34.86607 eV 4 --> A_1 D_1 S_1 + e( 75 - 78) = 34.86607 eV 4 --> A_2 D_2 S_2 + e( 75 - 78) = 34.86607 eV 4 --> B_1 D_3 S_3 + e( 75 - 78) = 34.86607 eV 4 --> B_2 D_4 S_4 + e( 79 - 79) = 34.92723 eV 1 --> A_1 D_1 S_1 + e( 80 - 80) = 36.16286 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.14078 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.14078 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.14078 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 42.25348 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 43.99135 eV 4 --> A_1 D_1 S_1 + e( 86 - 89) = 43.99135 eV 4 --> A_2 D_2 S_2 + e( 86 - 89) = 43.99135 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 43.99135 eV 4 --> B_2 D_4 S_4 + e( 90 - 90) = 44.20456 eV 1 --> A_2 D_2 S_2 + e( 91 - 92) = 44.63759 eV 2 --> B_1 D_3 S_3 + e( 91 - 92) = 44.63759 eV 2 --> B_2 D_4 S_4 + e( 93 - 96) = 45.33040 eV 4 --> 2 A_1 D_1 S_1 + e( 93 - 96) = 45.33040 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.33040 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 47.44330 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 47.44330 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 47.80239 eV 1 --> A_1 D_1 S_1 + e(100 -103) = 50.75381 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.75381 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.75381 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 50.76631 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.41298 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.41298 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 54.05077 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 54.05077 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 54.05077 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 55.21586 eV 4 --> 2 A_2 D_2 S_2 + e(111 -114) = 55.21586 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 55.21586 eV 4 --> B_2 D_4 S_4 + e(115 -116) = 56.04574 eV 2 --> B_1 D_3 S_3 + e(115 -116) = 56.04574 eV 2 --> B_2 D_4 S_4 + e(117 -120) = 56.80516 eV 4 --> A_1 D_1 S_1 + e(117 -120) = 56.80516 eV 4 --> A_2 D_2 S_2 + e(117 -120) = 56.80516 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.80516 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 57.35777 eV 4 --> 2 A_1 D_1 S_1 + e(121 -124) = 57.35777 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 57.35777 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.53330 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.53330 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.53330 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.53330 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 59.38810 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.50819 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 60.47604 eV 1 --> A_1 D_1 S_1 + e(132 -135) = 61.85102 eV 4 --> A_1 D_1 S_1 + e(132 -135) = 61.85102 eV 4 --> A_2 D_2 S_2 + e(132 -135) = 61.85102 eV 4 --> B_1 D_3 S_3 + e(132 -135) = 61.85102 eV 4 --> B_2 D_4 S_4 + e(136 -136) = 63.67119 eV 1 --> A_2 D_2 S_2 + e(137 -140) = 65.02296 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.02296 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.02296 eV 4 --> B_2 D_4 S_4 + e(141 -141) = 67.77205 eV 1 --> A_1 D_1 S_1 + e(142 -145) = 68.28157 eV 4 --> A_1 D_1 S_1 + e(142 -145) = 68.28157 eV 4 --> A_2 D_2 S_2 + e(142 -145) = 68.28157 eV 4 --> B_1 D_3 S_3 + e(142 -145) = 68.28157 eV 4 --> B_2 D_4 S_4 + e(146 -149) = 68.64537 eV 4 --> 2 A_2 D_2 S_2 + e(146 -149) = 68.64537 eV 4 --> B_1 D_3 S_3 + e(146 -149) = 68.64537 eV 4 --> B_2 D_4 S_4 + e(150 -153) = 68.74468 eV 4 --> 2 A_1 D_1 S_1 + e(150 -153) = 68.74468 eV 4 --> B_1 D_3 S_3 + e(150 -153) = 68.74468 eV 4 --> B_2 D_4 S_4 + e(154 -154) = 69.48820 eV 1 --> A_2 D_2 S_2 + e(155 -158) = 69.76661 eV 4 --> 2 A_1 D_1 S_1 + e(155 -158) = 69.76661 eV 4 --> B_1 D_3 S_3 + e(155 -158) = 69.76661 eV 4 --> B_2 D_4 S_4 + e(159 -160) = 71.77316 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.43333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.39274 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -5.18967 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.61066 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.61066 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.61066 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.34657 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.34657 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.34657 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.34657 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 4.11663 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 4.11663 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 4.11663 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.14287 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.14287 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.14287 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.14287 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 6.34296 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 6.34296 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 6.34296 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 7.83367 eV 1 --> A_1 D_1 S_1 + e( 24 - 25) = 8.73519 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.73519 eV 2 --> B_2 D_4 S_4 + e( 26 - 26) = 9.84348 eV 1 --> A_1 D_1 S_1 + e( 27 - 28) = 9.85148 eV 2 --> B_1 D_3 S_3 + e( 27 - 28) = 9.85148 eV 2 --> B_2 D_4 S_4 + e( 29 - 32) = 10.38343 eV 4 --> 2 A_2 D_2 S_2 + e( 29 - 32) = 10.38343 eV 4 --> B_1 D_3 S_3 + e( 29 - 32) = 10.38343 eV 4 --> B_2 D_4 S_4 + e( 33 - 33) = 17.72061 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.05124 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.39137 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.39137 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.39137 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 22.63112 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 23.36375 eV 4 --> 2 A_2 D_2 S_2 + e( 40 - 43) = 23.36375 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 23.36375 eV 4 --> B_2 D_4 S_4 + e( 44 - 47) = 23.37941 eV 4 --> A_1 D_1 S_1 + e( 44 - 47) = 23.37941 eV 4 --> A_2 D_2 S_2 + e( 44 - 47) = 23.37941 eV 4 --> B_1 D_3 S_3 + e( 44 - 47) = 23.37941 eV 4 --> B_2 D_4 S_4 + e( 48 - 49) = 24.00050 eV 2 --> B_1 D_3 S_3 + e( 48 - 49) = 24.00050 eV 2 --> B_2 D_4 S_4 + e( 50 - 50) = 24.75867 eV 1 --> A_1 D_1 S_1 + e( 51 - 54) = 25.46721 eV 4 --> 2 A_1 D_1 S_1 + e( 51 - 54) = 25.46721 eV 4 --> B_1 D_3 S_3 + e( 51 - 54) = 25.46721 eV 4 --> B_2 D_4 S_4 + e( 55 - 56) = 26.04353 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 26.04353 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 26.40645 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 26.40645 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 26.40645 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 26.40645 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.61272 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.61272 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.61272 eV 4 --> B_2 D_4 S_4 + e( 65 - 68) = 33.14275 eV 4 --> 2 A_1 D_1 S_1 + e( 65 - 68) = 33.14275 eV 4 --> B_1 D_3 S_3 + e( 65 - 68) = 33.14275 eV 4 --> B_2 D_4 S_4 + e( 69 - 69) = 33.26694 eV 1 --> A_1 D_1 S_1 + e( 70 - 70) = 34.01206 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 34.49492 eV 4 --> 2 A_2 D_2 S_2 + e( 71 - 74) = 34.49492 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 34.49492 eV 4 --> B_2 D_4 S_4 + e( 75 - 78) = 34.83386 eV 4 --> A_1 D_1 S_1 + e( 75 - 78) = 34.83386 eV 4 --> A_2 D_2 S_2 + e( 75 - 78) = 34.83386 eV 4 --> B_1 D_3 S_3 + e( 75 - 78) = 34.83386 eV 4 --> B_2 D_4 S_4 + e( 79 - 79) = 35.06351 eV 1 --> A_1 D_1 S_1 + e( 80 - 80) = 36.05675 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.14829 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.14829 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.14829 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 42.41935 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 43.96817 eV 4 --> A_1 D_1 S_1 + e( 86 - 89) = 43.96817 eV 4 --> A_2 D_2 S_2 + e( 86 - 89) = 43.96817 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 43.96817 eV 4 --> B_2 D_4 S_4 + e( 90 - 90) = 43.98022 eV 1 --> A_2 D_2 S_2 + e( 91 - 92) = 44.91622 eV 2 --> B_1 D_3 S_3 + e( 91 - 92) = 44.91622 eV 2 --> B_2 D_4 S_4 + e( 93 - 96) = 45.71764 eV 4 --> 2 A_1 D_1 S_1 + e( 93 - 96) = 45.71764 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.71764 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 47.19992 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 47.19992 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 48.05347 eV 1 --> A_1 D_1 S_1 + e(100 -103) = 50.40052 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.40052 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.40052 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 50.42193 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.58747 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.58747 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 54.26728 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 54.26728 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 54.26728 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 55.42842 eV 4 --> 2 A_2 D_2 S_2 + e(111 -114) = 55.42842 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 55.42842 eV 4 --> B_2 D_4 S_4 + e(115 -116) = 55.74149 eV 2 --> B_1 D_3 S_3 + e(115 -116) = 55.74149 eV 2 --> B_2 D_4 S_4 + e(117 -120) = 56.78191 eV 4 --> A_1 D_1 S_1 + e(117 -120) = 56.78191 eV 4 --> A_2 D_2 S_2 + e(117 -120) = 56.78191 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.78191 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 57.03329 eV 4 --> 2 A_1 D_1 S_1 + e(121 -124) = 57.03329 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 57.03329 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.68470 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.68470 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.68470 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.68470 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 59.35575 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.44452 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 61.22395 eV 1 --> A_1 D_1 S_1 + e(132 -135) = 61.76393 eV 4 --> A_1 D_1 S_1 + e(132 -135) = 61.76393 eV 4 --> A_2 D_2 S_2 + e(132 -135) = 61.76393 eV 4 --> B_1 D_3 S_3 + e(132 -135) = 61.76393 eV 4 --> B_2 D_4 S_4 + e(136 -136) = 64.22443 eV 1 --> A_2 D_2 S_2 + e(137 -140) = 64.94527 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 64.94527 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 64.94527 eV 4 --> B_2 D_4 S_4 + e(141 -141) = 67.09779 eV 1 --> A_1 D_1 S_1 + e(142 -145) = 68.54105 eV 4 --> A_1 D_1 S_1 + e(142 -145) = 68.54105 eV 4 --> A_2 D_2 S_2 + e(142 -145) = 68.54105 eV 4 --> B_1 D_3 S_3 + e(142 -145) = 68.54105 eV 4 --> B_2 D_4 S_4 + e(146 -149) = 68.55796 eV 4 --> 2 A_2 D_2 S_2 + e(146 -149) = 68.55796 eV 4 --> B_1 D_3 S_3 + e(146 -149) = 68.55796 eV 4 --> B_2 D_4 S_4 + e(150 -153) = 68.72808 eV 4 --> 2 A_1 D_1 S_1 + e(150 -153) = 68.72808 eV 4 --> B_1 D_3 S_3 + e(150 -153) = 68.72808 eV 4 --> B_2 D_4 S_4 + e(154 -154) = 68.87818 eV 1 --> A_2 D_2 S_2 + e(155 -158) = 69.72931 eV 4 --> 2 A_1 D_1 S_1 + e(155 -158) = 69.72931 eV 4 --> B_1 D_3 S_3 + e(155 -158) = 69.72931 eV 4 --> B_2 D_4 S_4 + e(159 -160) = 71.53004 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.45000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.25953 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -5.35665 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.62623 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.62623 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.62623 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.36658 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.36658 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.36658 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.36658 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 4.31486 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 4.31486 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 4.31486 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.10351 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.10351 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.10351 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.10351 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 6.13706 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 6.13706 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 6.13706 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 8.09740 eV 1 --> A_1 D_1 S_1 + e( 24 - 25) = 8.86123 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.86123 eV 2 --> B_2 D_4 S_4 + e( 26 - 26) = 9.60540 eV 1 --> A_1 D_1 S_1 + e( 27 - 28) = 9.69897 eV 2 --> B_1 D_3 S_3 + e( 27 - 28) = 9.69897 eV 2 --> B_2 D_4 S_4 + e( 29 - 32) = 10.37967 eV 4 --> 2 A_2 D_2 S_2 + e( 29 - 32) = 10.37967 eV 4 --> B_1 D_3 S_3 + e( 29 - 32) = 10.37967 eV 4 --> B_2 D_4 S_4 + e( 33 - 33) = 17.75405 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.00224 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.38155 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.38155 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.38155 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 22.89069 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 23.39795 eV 4 --> 2 A_2 D_2 S_2 + e( 40 - 43) = 23.39795 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 23.39795 eV 4 --> B_2 D_4 S_4 + e( 44 - 47) = 23.63486 eV 4 --> A_1 D_1 S_1 + e( 44 - 47) = 23.63486 eV 4 --> A_2 D_2 S_2 + e( 44 - 47) = 23.63486 eV 4 --> B_1 D_3 S_3 + e( 44 - 47) = 23.63486 eV 4 --> B_2 D_4 S_4 + e( 48 - 49) = 24.25674 eV 2 --> B_1 D_3 S_3 + e( 48 - 49) = 24.25674 eV 2 --> B_2 D_4 S_4 + e( 50 - 50) = 24.49451 eV 1 --> A_1 D_1 S_1 + e( 51 - 54) = 25.59884 eV 4 --> 2 A_1 D_1 S_1 + e( 51 - 54) = 25.59884 eV 4 --> B_1 D_3 S_3 + e( 51 - 54) = 25.59884 eV 4 --> B_2 D_4 S_4 + e( 55 - 56) = 25.79260 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 25.79260 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 26.16493 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 26.16493 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 26.16493 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 26.16493 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.50147 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.50147 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.50147 eV 4 --> B_2 D_4 S_4 + e( 65 - 68) = 33.11774 eV 4 --> 2 A_1 D_1 S_1 + e( 65 - 68) = 33.11774 eV 4 --> B_1 D_3 S_3 + e( 65 - 68) = 33.11774 eV 4 --> B_2 D_4 S_4 + e( 69 - 69) = 33.32362 eV 1 --> A_1 D_1 S_1 + e( 70 - 70) = 33.89594 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 34.41669 eV 4 --> 2 A_2 D_2 S_2 + e( 71 - 74) = 34.41669 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 34.41669 eV 4 --> B_2 D_4 S_4 + e( 75 - 78) = 34.80890 eV 4 --> A_1 D_1 S_1 + e( 75 - 78) = 34.80890 eV 4 --> A_2 D_2 S_2 + e( 75 - 78) = 34.80890 eV 4 --> B_1 D_3 S_3 + e( 75 - 78) = 34.80890 eV 4 --> B_2 D_4 S_4 + e( 79 - 79) = 35.19348 eV 1 --> A_1 D_1 S_1 + e( 80 - 80) = 35.94545 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.15404 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.15404 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.15404 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 42.59171 eV 1 --> A_2 D_2 S_2 + e( 86 - 86) = 43.76237 eV 1 --> A_2 D_2 S_2 + e( 87 - 90) = 43.95028 eV 4 --> A_1 D_1 S_1 + e( 87 - 90) = 43.95028 eV 4 --> A_2 D_2 S_2 + e( 87 - 90) = 43.95028 eV 4 --> B_1 D_3 S_3 + e( 87 - 90) = 43.95028 eV 4 --> B_2 D_4 S_4 + e( 91 - 92) = 45.20065 eV 2 --> B_1 D_3 S_3 + e( 91 - 92) = 45.20065 eV 2 --> B_2 D_4 S_4 + e( 93 - 96) = 46.08089 eV 4 --> 2 A_1 D_1 S_1 + e( 93 - 96) = 46.08089 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 46.08089 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.93558 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.93558 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 48.31381 eV 1 --> A_1 D_1 S_1 + e(100 -103) = 50.04626 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.04626 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.04626 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 50.08861 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.79605 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.79605 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 54.51364 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 54.51364 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 54.51364 eV 4 --> B_2 D_4 S_4 + e(111 -112) = 55.43648 eV 2 --> B_1 D_3 S_3 + e(111 -112) = 55.43648 eV 2 --> B_2 D_4 S_4 + e(113 -116) = 55.59968 eV 4 --> 2 A_2 D_2 S_2 + e(113 -116) = 55.59968 eV 4 --> B_1 D_3 S_3 + e(113 -116) = 55.59968 eV 4 --> B_2 D_4 S_4 + e(117 -120) = 56.71950 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 56.71950 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.71950 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 56.75953 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 56.75953 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 56.75953 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 56.75953 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.81578 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.81578 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.81578 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.81578 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 59.32724 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.39349 eV 1 --> A_1 D_1 S_1 + e(131 -134) = 61.68765 eV 4 --> A_1 D_1 S_1 + e(131 -134) = 61.68765 eV 4 --> A_2 D_2 S_2 + e(131 -134) = 61.68765 eV 4 --> B_1 D_3 S_3 + e(131 -134) = 61.68765 eV 4 --> B_2 D_4 S_4 + e(135 -135) = 61.97104 eV 1 --> A_1 D_1 S_1 + e(136 -136) = 64.78402 eV 1 --> A_2 D_2 S_2 + e(137 -140) = 64.88018 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 64.88018 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 64.88018 eV 4 --> B_2 D_4 S_4 + e(141 -141) = 66.39959 eV 1 --> A_1 D_1 S_1 + e(142 -142) = 68.27440 eV 1 --> A_2 D_2 S_2 + e(143 -146) = 68.48828 eV 4 --> 2 A_2 D_2 S_2 + e(143 -146) = 68.48828 eV 4 --> B_1 D_3 S_3 + e(143 -146) = 68.48828 eV 4 --> B_2 D_4 S_4 + e(147 -150) = 68.71556 eV 4 --> 2 A_1 D_1 S_1 + e(147 -150) = 68.71556 eV 4 --> B_1 D_3 S_3 + e(147 -150) = 68.71556 eV 4 --> B_2 D_4 S_4 + e(151 -154) = 68.79191 eV 4 --> A_1 D_1 S_1 + e(151 -154) = 68.79191 eV 4 --> A_2 D_2 S_2 + e(151 -154) = 68.79191 eV 4 --> B_1 D_3 S_3 + e(151 -154) = 68.79191 eV 4 --> B_2 D_4 S_4 + e(155 -158) = 69.69946 eV 4 --> 2 A_1 D_1 S_1 + e(155 -158) = 69.69946 eV 4 --> B_1 D_3 S_3 + e(155 -158) = 69.69946 eV 4 --> B_2 D_4 S_4 + e(159 -160) = 71.28096 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.46667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.12100 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -5.51898 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.63736 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.63736 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.63736 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.38125 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.38125 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.38125 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.38125 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 4.49063 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 4.49063 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 4.49063 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.07494 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.07494 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.07494 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.07494 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 5.95483 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 5.95483 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 5.95483 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 8.35796 eV 1 --> A_1 D_1 S_1 + e( 24 - 25) = 8.99134 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.99134 eV 2 --> B_2 D_4 S_4 + e( 26 - 26) = 9.36404 eV 1 --> A_1 D_1 S_1 + e( 27 - 28) = 9.55025 eV 2 --> B_1 D_3 S_3 + e( 27 - 28) = 9.55025 eV 2 --> B_2 D_4 S_4 + e( 29 - 32) = 10.37613 eV 4 --> 2 A_2 D_2 S_2 + e( 29 - 32) = 10.37613 eV 4 --> B_1 D_3 S_3 + e( 29 - 32) = 10.37613 eV 4 --> B_2 D_4 S_4 + e( 33 - 33) = 17.79004 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 17.95610 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.37396 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.37396 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.37396 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 23.15423 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 23.42370 eV 4 --> 2 A_2 D_2 S_2 + e( 40 - 43) = 23.42370 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 23.42370 eV 4 --> B_2 D_4 S_4 + e( 44 - 47) = 23.85531 eV 4 --> A_1 D_1 S_1 + e( 44 - 47) = 23.85531 eV 4 --> A_2 D_2 S_2 + e( 44 - 47) = 23.85531 eV 4 --> B_1 D_3 S_3 + e( 44 - 47) = 23.85531 eV 4 --> B_2 D_4 S_4 + e( 48 - 48) = 24.22795 eV 1 --> A_1 D_1 S_1 + e( 49 - 50) = 24.51485 eV 2 --> B_1 D_3 S_3 + e( 49 - 50) = 24.51485 eV 2 --> B_2 D_4 S_4 + e( 51 - 52) = 25.53973 eV 2 --> B_1 D_3 S_3 + e( 51 - 52) = 25.53973 eV 2 --> B_2 D_4 S_4 + e( 53 - 56) = 25.70119 eV 4 --> 2 A_1 D_1 S_1 + e( 53 - 56) = 25.70119 eV 4 --> B_1 D_3 S_3 + e( 53 - 56) = 25.70119 eV 4 --> B_2 D_4 S_4 + e( 57 - 60) = 25.95432 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 25.95432 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 25.95432 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 25.95432 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.41030 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.41030 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.41030 eV 4 --> B_2 D_4 S_4 + e( 65 - 68) = 33.10000 eV 4 --> 2 A_1 D_1 S_1 + e( 65 - 68) = 33.10000 eV 4 --> B_1 D_3 S_3 + e( 65 - 68) = 33.10000 eV 4 --> B_2 D_4 S_4 + e( 69 - 69) = 33.39663 eV 1 --> A_1 D_1 S_1 + e( 70 - 70) = 33.78356 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 34.36021 eV 4 --> 2 A_2 D_2 S_2 + e( 71 - 74) = 34.36021 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 34.36021 eV 4 --> B_2 D_4 S_4 + e( 75 - 78) = 34.79114 eV 4 --> A_1 D_1 S_1 + e( 75 - 78) = 34.79114 eV 4 --> A_2 D_2 S_2 + e( 75 - 78) = 34.79114 eV 4 --> B_1 D_3 S_3 + e( 75 - 78) = 34.79114 eV 4 --> B_2 D_4 S_4 + e( 79 - 79) = 35.32638 eV 1 --> A_1 D_1 S_1 + e( 80 - 80) = 35.82936 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.15576 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.15576 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.15576 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 42.77058 eV 1 --> A_2 D_2 S_2 + e( 86 - 86) = 43.55102 eV 1 --> A_2 D_2 S_2 + e( 87 - 90) = 43.93759 eV 4 --> A_1 D_1 S_1 + e( 87 - 90) = 43.93759 eV 4 --> A_2 D_2 S_2 + e( 87 - 90) = 43.93759 eV 4 --> B_1 D_3 S_3 + e( 87 - 90) = 43.93759 eV 4 --> B_2 D_4 S_4 + e( 91 - 92) = 45.49015 eV 2 --> B_1 D_3 S_3 + e( 91 - 92) = 45.49015 eV 2 --> B_2 D_4 S_4 + e( 93 - 96) = 46.39532 eV 4 --> 2 A_1 D_1 S_1 + e( 93 - 96) = 46.39532 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 46.39532 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.65688 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.65688 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 48.58380 eV 1 --> A_1 D_1 S_1 + e(100 -103) = 49.73014 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 49.73014 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 49.73014 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 49.76627 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 54.03152 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 54.03152 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 54.76367 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 54.76367 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 54.76367 eV 4 --> B_2 D_4 S_4 + e(111 -112) = 55.13750 eV 2 --> B_1 D_3 S_3 + e(111 -112) = 55.13750 eV 2 --> B_2 D_4 S_4 + e(113 -116) = 55.72693 eV 4 --> 2 A_2 D_2 S_2 + e(113 -116) = 55.72693 eV 4 --> B_1 D_3 S_3 + e(113 -116) = 55.72693 eV 4 --> B_2 D_4 S_4 + e(117 -120) = 56.42810 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 56.42810 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.42810 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 56.74162 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 56.74162 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 56.74162 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 56.74162 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.91732 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.91732 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.91732 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.91732 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 59.31239 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.35470 eV 1 --> A_1 D_1 S_1 + e(131 -134) = 61.62744 eV 4 --> A_1 D_1 S_1 + e(131 -134) = 61.62744 eV 4 --> A_2 D_2 S_2 + e(131 -134) = 61.62744 eV 4 --> B_1 D_3 S_3 + e(131 -134) = 61.62744 eV 4 --> B_2 D_4 S_4 + e(135 -135) = 62.72124 eV 1 --> A_1 D_1 S_1 + e(136 -139) = 64.82976 eV 4 --> 2 A_2 D_2 S_2 + e(136 -139) = 64.82976 eV 4 --> B_1 D_3 S_3 + e(136 -139) = 64.82976 eV 4 --> B_2 D_4 S_4 + e(140 -140) = 65.34995 eV 1 --> A_2 D_2 S_2 + e(141 -141) = 65.68338 eV 1 --> A_1 D_1 S_1 + e(142 -142) = 67.67690 eV 1 --> A_2 D_2 S_2 + e(143 -146) = 68.43741 eV 4 --> 2 A_2 D_2 S_2 + e(143 -146) = 68.43741 eV 4 --> B_1 D_3 S_3 + e(143 -146) = 68.43741 eV 4 --> B_2 D_4 S_4 + e(147 -150) = 68.70669 eV 4 --> 2 A_1 D_1 S_1 + e(147 -150) = 68.70669 eV 4 --> B_1 D_3 S_3 + e(147 -150) = 68.70669 eV 4 --> B_2 D_4 S_4 + e(151 -154) = 69.01740 eV 4 --> A_1 D_1 S_1 + e(151 -154) = 69.01740 eV 4 --> A_2 D_2 S_2 + e(151 -154) = 69.01740 eV 4 --> B_1 D_3 S_3 + e(151 -154) = 69.01740 eV 4 --> B_2 D_4 S_4 + e(155 -158) = 69.67625 eV 4 --> 2 A_1 D_1 S_1 + e(155 -158) = 69.67625 eV 4 --> B_1 D_3 S_3 + e(155 -158) = 69.67625 eV 4 --> B_2 D_4 S_4 + e(159 -160) = 71.05135 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.48333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -5.97764 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -5.67660 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.64391 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.64391 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.64391 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.39047 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.39047 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.39047 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.39047 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 4.62182 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 4.62182 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 4.62182 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.05761 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.05761 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.05761 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.05761 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 5.82057 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 5.82057 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 5.82057 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 8.61513 eV 1 --> A_1 D_1 S_1 + e( 24 - 24) = 9.11839 eV 1 --> A_1 D_1 S_1 + e( 25 - 26) = 9.12541 eV 2 --> B_1 D_3 S_3 + e( 25 - 26) = 9.12541 eV 2 --> B_2 D_4 S_4 + e( 27 - 28) = 9.40499 eV 2 --> B_1 D_3 S_3 + e( 27 - 28) = 9.40499 eV 2 --> B_2 D_4 S_4 + e( 29 - 32) = 10.37461 eV 4 --> 2 A_2 D_2 S_2 + e( 29 - 32) = 10.37461 eV 4 --> B_1 D_3 S_3 + e( 29 - 32) = 10.37461 eV 4 --> B_2 D_4 S_4 + e( 33 - 33) = 17.82841 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 17.91163 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.37014 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.37014 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.37014 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 23.42087 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 23.43903 eV 4 --> 2 A_2 D_2 S_2 + e( 40 - 43) = 23.43903 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 23.43903 eV 4 --> B_2 D_4 S_4 + e( 44 - 44) = 23.95907 eV 1 --> A_1 D_1 S_1 + e( 45 - 48) = 24.01398 eV 4 --> A_1 D_1 S_1 + e( 45 - 48) = 24.01398 eV 4 --> A_2 D_2 S_2 + e( 45 - 48) = 24.01398 eV 4 --> B_1 D_3 S_3 + e( 45 - 48) = 24.01398 eV 4 --> B_2 D_4 S_4 + e( 49 - 50) = 24.77249 eV 2 --> B_1 D_3 S_3 + e( 49 - 50) = 24.77249 eV 2 --> B_2 D_4 S_4 + e( 51 - 52) = 25.28522 eV 2 --> B_1 D_3 S_3 + e( 51 - 52) = 25.28522 eV 2 --> B_2 D_4 S_4 + e( 53 - 56) = 25.77229 eV 4 --> 2 A_1 D_1 S_1 + e( 53 - 56) = 25.77229 eV 4 --> B_1 D_3 S_3 + e( 53 - 56) = 25.77229 eV 4 --> B_2 D_4 S_4 + e( 57 - 60) = 25.80227 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 25.80227 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 25.80227 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 25.80227 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.34889 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.34889 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.34889 eV 4 --> B_2 D_4 S_4 + e( 65 - 68) = 33.09002 eV 4 --> 2 A_1 D_1 S_1 + e( 65 - 68) = 33.09002 eV 4 --> B_1 D_3 S_3 + e( 65 - 68) = 33.09002 eV 4 --> B_2 D_4 S_4 + e( 69 - 69) = 33.48097 eV 1 --> A_1 D_1 S_1 + e( 70 - 70) = 33.67604 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 34.32615 eV 4 --> 2 A_2 D_2 S_2 + e( 71 - 74) = 34.32615 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 34.32615 eV 4 --> B_2 D_4 S_4 + e( 75 - 78) = 34.78221 eV 4 --> A_1 D_1 S_1 + e( 75 - 78) = 34.78221 eV 4 --> A_2 D_2 S_2 + e( 75 - 78) = 34.78221 eV 4 --> B_1 D_3 S_3 + e( 75 - 78) = 34.78221 eV 4 --> B_2 D_4 S_4 + e( 79 - 79) = 35.45694 eV 1 --> A_1 D_1 S_1 + e( 80 - 80) = 35.70893 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.16083 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.16083 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.16083 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 42.95594 eV 1 --> A_2 D_2 S_2 + e( 86 - 86) = 43.34616 eV 1 --> A_2 D_2 S_2 + e( 87 - 90) = 43.93053 eV 4 --> A_1 D_1 S_1 + e( 87 - 90) = 43.93053 eV 4 --> A_2 D_2 S_2 + e( 87 - 90) = 43.93053 eV 4 --> B_1 D_3 S_3 + e( 87 - 90) = 43.93053 eV 4 --> B_2 D_4 S_4 + e( 91 - 92) = 45.78286 eV 2 --> B_1 D_3 S_3 + e( 91 - 92) = 45.78286 eV 2 --> B_2 D_4 S_4 + e( 93 - 94) = 46.36918 eV 2 --> B_1 D_3 S_3 + e( 93 - 94) = 46.36918 eV 2 --> B_2 D_4 S_4 + e( 95 - 98) = 46.62097 eV 4 --> 2 A_1 D_1 S_1 + e( 95 - 98) = 46.62097 eV 4 --> B_1 D_3 S_3 + e( 95 - 98) = 46.62097 eV 4 --> B_2 D_4 S_4 + e( 99 - 99) = 48.86378 eV 1 --> A_1 D_1 S_1 + e(100 -100) = 49.45480 eV 1 --> A_1 D_1 S_1 + e(101 -104) = 49.50155 eV 4 --> 2 A_1 D_1 S_1 + e(101 -104) = 49.50155 eV 4 --> B_1 D_3 S_3 + e(101 -104) = 49.50155 eV 4 --> B_2 D_4 S_4 + e(105 -106) = 54.28786 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 54.28786 eV 2 --> B_2 D_4 S_4 + e(107 -108) = 54.84449 eV 2 --> B_1 D_3 S_3 + e(107 -108) = 54.84449 eV 2 --> B_2 D_4 S_4 + e(109 -112) = 54.97630 eV 4 --> 2 A_1 D_1 S_1 + e(109 -112) = 54.97630 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 54.97630 eV 4 --> B_2 D_4 S_4 + e(113 -116) = 55.80422 eV 4 --> 2 A_2 D_2 S_2 + e(113 -116) = 55.80422 eV 4 --> B_1 D_3 S_3 + e(113 -116) = 55.80422 eV 4 --> B_2 D_4 S_4 + e(117 -120) = 56.19436 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 56.19436 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.19436 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 56.73044 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 56.73044 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 56.73044 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 56.73044 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.98199 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.98199 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.98199 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.98199 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 59.30712 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.32772 eV 1 --> A_1 D_1 S_1 + e(131 -134) = 61.58921 eV 4 --> A_1 D_1 S_1 + e(131 -134) = 61.58921 eV 4 --> A_2 D_2 S_2 + e(131 -134) = 61.58921 eV 4 --> B_1 D_3 S_3 + e(131 -134) = 61.58921 eV 4 --> B_2 D_4 S_4 + e(135 -135) = 63.46999 eV 1 --> A_1 D_1 S_1 + e(136 -139) = 64.79914 eV 4 --> 2 A_2 D_2 S_2 + e(136 -139) = 64.79914 eV 4 --> B_1 D_3 S_3 + e(136 -139) = 64.79914 eV 4 --> B_2 D_4 S_4 + e(140 -140) = 64.95393 eV 1 --> A_1 D_1 S_1 + e(141 -141) = 65.92221 eV 1 --> A_2 D_2 S_2 + e(142 -142) = 67.08570 eV 1 --> A_2 D_2 S_2 + e(143 -146) = 68.40666 eV 4 --> 2 A_2 D_2 S_2 + e(143 -146) = 68.40666 eV 4 --> B_1 D_3 S_3 + e(143 -146) = 68.40666 eV 4 --> B_2 D_4 S_4 + e(147 -150) = 68.70177 eV 4 --> 2 A_1 D_1 S_1 + e(147 -150) = 68.70177 eV 4 --> B_1 D_3 S_3 + e(147 -150) = 68.70177 eV 4 --> B_2 D_4 S_4 + e(151 -154) = 69.18621 eV 4 --> A_1 D_1 S_1 + e(151 -154) = 69.18621 eV 4 --> A_2 D_2 S_2 + e(151 -154) = 69.18621 eV 4 --> B_1 D_3 S_3 + e(151 -154) = 69.18621 eV 4 --> B_2 D_4 S_4 + e(155 -158) = 69.66377 eV 4 --> 2 A_1 D_1 S_1 + e(155 -158) = 69.66377 eV 4 --> B_1 D_3 S_3 + e(155 -158) = 69.66377 eV 4 --> B_2 D_4 S_4 + e(159 -160) = 70.87831 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.50000, 0.00000 ) + + point group D_2d (-42m) + there are 5 classes + the character table: + + E 2S4 C2 2C2' 2s_d +A_1 1.00 1.00 1.00 1.00 1.00 +A_2 1.00 1.00 1.00 -1.00 -1.00 +B_1 1.00 -1.00 1.00 1.00 -1.00 +B_2 1.00 -1.00 1.00 -1.00 1.00 +E 2.00 0.00 -2.00 0.00 0.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 2S4 7 8 + + C2 3 + + 2C2' 2 4 + + 2s_d 5 6 + + + Band symmetry, D_2d (-42m) point group: + + e( 1 - 2) = -5.82950 eV 2 --> A_1 X_1 W_1 + e( 1 - 2) = -5.82950 eV 2 --> B_2 X_3 W_2 + e( 3 - 6) = -3.64615 eV 4 --> A_1 X_1 W_1 + e( 3 - 6) = -3.64615 eV 4 --> B_2 X_3 W_2 + e( 3 - 6) = -3.64615 eV 4 --> E X_5 W_3 + e( 7 - 10) = 1.39352 eV 4 --> A_1 X_1 W_1 + e( 7 - 10) = 1.39352 eV 4 --> A_2 X_4 W_2' + e( 7 - 10) = 1.39352 eV 4 --> E X_5 W_3 + e( 11 - 14) = 4.67273 eV 4 --> A_1 X_1 W_1 + e( 11 - 14) = 4.67273 eV 4 --> B_2 X_3 W_2 + e( 11 - 14) = 4.67273 eV 4 --> E X_5 W_3 + e( 15 - 18) = 5.05204 eV 4 --> B_1 X_2 W_1' + e( 15 - 18) = 5.05204 eV 4 --> B_2 X_3 W_2 + e( 15 - 18) = 5.05204 eV 4 --> E X_5 W_3 + e( 19 - 22) = 5.76853 eV 4 --> A_1 X_1 W_1 + e( 19 - 22) = 5.76853 eV 4 --> B_2 X_3 W_2 + e( 19 - 22) = 5.76853 eV 4 --> E X_5 W_3 + e( 23 - 24) = 8.86868 eV 2 --> A_1 X_1 W_1 + e( 23 - 24) = 8.86868 eV 2 --> B_2 X_3 W_2 + e( 25 - 28) = 9.26333 eV 4 --> 2 E X_5 W_3 + e( 29 - 32) = 10.37406 eV 4 --> A_2 X_4 W_2' + e( 29 - 32) = 10.37406 eV 4 --> B_1 X_2 W_1' + e( 29 - 32) = 10.37406 eV 4 --> E X_5 W_3 + e( 33 - 34) = 17.86900 eV 2 --> A_1 X_1 W_1 + e( 33 - 34) = 17.86900 eV 2 --> B_2 X_3 W_2 + e( 35 - 38) = 21.36872 eV 4 --> A_1 X_1 W_1 + e( 35 - 38) = 21.36872 eV 4 --> B_2 X_3 W_2 + e( 35 - 38) = 21.36872 eV 4 --> E X_5 W_3 + e( 39 - 42) = 23.44410 eV 4 --> A_2 X_4 W_2' + e( 39 - 42) = 23.44410 eV 4 --> B_1 X_2 W_1' + e( 39 - 42) = 23.44410 eV 4 --> E X_5 W_3 + e( 43 - 44) = 23.68957 eV 2 --> A_1 X_1 W_1 + e( 43 - 44) = 23.68957 eV 2 --> B_2 X_3 W_2 + e( 45 - 48) = 24.07517 eV 4 --> B_1 X_2 W_1' + e( 45 - 48) = 24.07517 eV 4 --> B_2 X_3 W_2 + e( 45 - 48) = 24.07517 eV 4 --> E X_5 W_3 + e( 49 - 52) = 25.02937 eV 4 --> 2 E X_5 W_3 + e( 53 - 56) = 25.74585 eV 4 --> A_1 X_1 W_1 + e( 53 - 56) = 25.74585 eV 4 --> A_2 X_4 W_2' + e( 53 - 56) = 25.74585 eV 4 --> E X_5 W_3 + e( 57 - 60) = 25.79706 eV 4 --> A_1 X_1 W_1 + e( 57 - 60) = 25.79706 eV 4 --> B_2 X_3 W_2 + e( 57 - 60) = 25.79706 eV 4 --> E X_5 W_3 + e( 61 - 64) = 27.32693 eV 4 --> A_1 X_1 W_1 + e( 61 - 64) = 27.32693 eV 4 --> B_2 X_3 W_2 + e( 61 - 64) = 27.32693 eV 4 --> E X_5 W_3 + e( 65 - 68) = 33.08649 eV 4 --> A_1 X_1 W_1 + e( 65 - 68) = 33.08649 eV 4 --> B_2 X_3 W_2 + e( 65 - 68) = 33.08649 eV 4 --> E X_5 W_3 + e( 69 - 70) = 33.57468 eV 2 --> A_1 X_1 W_1 + e( 69 - 70) = 33.57468 eV 2 --> B_2 X_3 W_2 + e( 71 - 74) = 34.31476 eV 4 --> A_2 X_4 W_2' + e( 71 - 74) = 34.31476 eV 4 --> B_1 X_2 W_1' + e( 71 - 74) = 34.31476 eV 4 --> E X_5 W_3 + e( 75 - 78) = 34.78069 eV 4 --> B_1 X_2 W_1' + e( 75 - 78) = 34.78069 eV 4 --> B_2 X_3 W_2 + e( 75 - 78) = 34.78069 eV 4 --> E X_5 W_3 + e( 79 - 80) = 35.58463 eV 2 --> A_1 X_1 W_1 + e( 79 - 80) = 35.58463 eV 2 --> B_2 X_3 W_2 + e( 81 - 84) = 38.16162 eV 4 --> A_1 X_1 W_1 + e( 81 - 84) = 38.16162 eV 4 --> B_2 X_3 W_2 + e( 81 - 84) = 38.16162 eV 4 --> E X_5 W_3 + e( 85 - 86) = 43.14780 eV 2 --> A_2 X_4 W_2' + e( 85 - 86) = 43.14780 eV 2 --> B_1 X_2 W_1' + e( 87 - 90) = 43.92831 eV 4 --> A_1 X_1 W_1 + e( 87 - 90) = 43.92831 eV 4 --> A_2 X_4 W_2' + e( 87 - 90) = 43.92831 eV 4 --> E X_5 W_3 + e( 91 - 94) = 46.07673 eV 4 --> 2 E X_5 W_3 + e( 95 - 98) = 46.70517 eV 4 --> A_1 X_1 W_1 + e( 95 - 98) = 46.70517 eV 4 --> B_2 X_3 W_2 + e( 95 - 98) = 46.70517 eV 4 --> E X_5 W_3 + e( 99 -100) = 49.15403 eV 2 --> A_1 X_1 W_1 + e( 99 -100) = 49.15403 eV 2 --> B_2 X_3 W_2 + e(101 -104) = 49.41588 eV 4 --> A_1 X_1 W_1 + e(101 -104) = 49.41588 eV 4 --> B_2 X_3 W_2 + e(101 -104) = 49.41588 eV 4 --> E X_5 W_3 + e(105 -108) = 54.56018 eV 4 --> 2 E X_5 W_3 + e(109 -112) = 55.06958 eV 4 --> A_1 X_1 W_1 + e(109 -112) = 55.06958 eV 4 --> B_2 X_3 W_2 + e(109 -112) = 55.06958 eV 4 --> E X_5 W_3 + e(113 -116) = 55.83011 eV 4 --> A_2 X_4 W_2' + e(113 -116) = 55.83011 eV 4 --> B_1 X_2 W_1' + e(113 -116) = 55.83011 eV 4 --> E X_5 W_3 + e(117 -120) = 56.09417 eV 4 --> A_1 X_1 W_1 + e(117 -120) = 56.09417 eV 4 --> B_2 X_3 W_2 + e(117 -120) = 56.09417 eV 4 --> E X_5 W_3 + e(121 -124) = 56.72732 eV 4 --> B_1 X_2 W_1' + e(121 -124) = 56.72732 eV 4 --> B_2 X_3 W_2 + e(121 -124) = 56.72732 eV 4 --> E X_5 W_3 + e(125 -128) = 59.00415 eV 4 --> A_1 X_1 W_1 + e(125 -128) = 59.00415 eV 4 --> A_2 X_4 W_2' + e(125 -128) = 59.00415 eV 4 --> E X_5 W_3 + e(129 -130) = 59.31204 eV 2 --> A_1 X_1 W_1 + e(129 -130) = 59.31204 eV 2 --> B_2 X_3 W_2 + e(131 -134) = 61.57845 eV 4 --> B_1 X_2 W_1' + e(131 -134) = 61.57845 eV 4 --> B_2 X_3 W_2 + e(131 -134) = 61.57845 eV 4 --> E X_5 W_3 + e(135 -136) = 64.21508 eV 2 --> A_1 X_1 W_1 + e(135 -136) = 64.21508 eV 2 --> B_2 X_3 W_2 + e(137 -140) = 64.78866 eV 4 --> A_2 X_4 W_2' + e(137 -140) = 64.78866 eV 4 --> B_1 X_2 W_1' + e(137 -140) = 64.78866 eV 4 --> E X_5 W_3 + e(141 -142) = 66.50080 eV 2 --> A_2 X_4 W_2' + e(141 -142) = 66.50080 eV 2 --> B_1 X_2 W_1' + e(143 -146) = 68.39634 eV 4 --> A_2 X_4 W_2' + e(143 -146) = 68.39634 eV 4 --> B_1 X_2 W_1' + e(143 -146) = 68.39634 eV 4 --> E X_5 W_3 + e(147 -150) = 68.70016 eV 4 --> A_1 X_1 W_1 + e(147 -150) = 68.70016 eV 4 --> B_2 X_3 W_2 + e(147 -150) = 68.70016 eV 4 --> E X_5 W_3 + e(151 -154) = 69.25265 eV 4 --> B_1 X_2 W_1' + e(151 -154) = 69.25265 eV 4 --> B_2 X_3 W_2 + e(151 -154) = 69.25265 eV 4 --> E X_5 W_3 + e(155 -158) = 69.65937 eV 4 --> A_1 X_1 W_1 + e(155 -158) = 69.65937 eV 4 --> B_2 X_3 W_2 + e(155 -158) = 69.65937 eV 4 --> E X_5 W_3 + e(159 -160) = 70.81127 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00833, 0.50000, 0.00000 ) + + point group C_2 (2) + there are 2 classes + the character table: + + E C2 +A 1.00 1.00 +B 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + C2 2 + + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.82888 eV 2 --> A + e( 1 - 2) = -5.82888 eV 2 --> B + e( 3 - 4) = -3.71635 eV 2 --> A + e( 3 - 4) = -3.71635 eV 2 --> B + e( 5 - 6) = -3.57493 eV 2 --> A + e( 5 - 6) = -3.57493 eV 2 --> B + e( 7 - 8) = 1.32592 eV 2 --> A + e( 7 - 8) = 1.32592 eV 2 --> B + e( 9 - 10) = 1.45950 eV 2 --> A + e( 9 - 10) = 1.45950 eV 2 --> B + e( 11 - 12) = 4.60671 eV 2 --> A + e( 11 - 12) = 4.60671 eV 2 --> B + e( 13 - 14) = 4.73936 eV 2 --> A + e( 13 - 14) = 4.73936 eV 2 --> B + e( 15 - 16) = 4.99015 eV 2 --> A + e( 15 - 16) = 4.99015 eV 2 --> B + e( 17 - 18) = 5.11714 eV 2 --> A + e( 17 - 18) = 5.11714 eV 2 --> B + e( 19 - 20) = 5.70818 eV 2 --> A + e( 19 - 20) = 5.70818 eV 2 --> B + e( 21 - 22) = 5.82986 eV 2 --> A + e( 21 - 22) = 5.82986 eV 2 --> B + e( 23 - 24) = 8.85816 eV 2 --> A + e( 23 - 24) = 8.85816 eV 2 --> B + e( 25 - 26) = 9.26134 eV 2 --> A + e( 25 - 26) = 9.26134 eV 2 --> B + e( 27 - 28) = 9.27297 eV 2 --> A + e( 27 - 28) = 9.27297 eV 2 --> B + e( 29 - 30) = 10.32838 eV 2 --> A + e( 29 - 30) = 10.32838 eV 2 --> B + e( 31 - 32) = 10.41670 eV 2 --> A + e( 31 - 32) = 10.41670 eV 2 --> B + e( 33 - 34) = 17.87188 eV 2 --> A + e( 33 - 34) = 17.87188 eV 2 --> B + e( 35 - 36) = 21.33392 eV 2 --> A + e( 35 - 36) = 21.33392 eV 2 --> B + e( 37 - 38) = 21.40689 eV 2 --> A + e( 37 - 38) = 21.40689 eV 2 --> B + e( 39 - 40) = 23.37313 eV 2 --> A + e( 39 - 40) = 23.37313 eV 2 --> B + e( 41 - 42) = 23.50967 eV 2 --> A + e( 41 - 42) = 23.50967 eV 2 --> B + e( 43 - 44) = 23.69142 eV 2 --> A + e( 43 - 44) = 23.69142 eV 2 --> B + e( 45 - 46) = 24.01810 eV 2 --> A + e( 45 - 46) = 24.01810 eV 2 --> B + e( 47 - 48) = 24.12687 eV 2 --> A + e( 47 - 48) = 24.12687 eV 2 --> B + e( 49 - 50) = 25.02727 eV 2 --> A + e( 49 - 50) = 25.02727 eV 2 --> B + e( 51 - 52) = 25.02933 eV 2 --> A + e( 51 - 52) = 25.02933 eV 2 --> B + e( 53 - 54) = 25.71911 eV 2 --> A + e( 53 - 54) = 25.71911 eV 2 --> B + e( 55 - 56) = 25.72327 eV 2 --> A + e( 55 - 56) = 25.72327 eV 2 --> B + e( 57 - 58) = 25.77524 eV 2 --> A + e( 57 - 58) = 25.77524 eV 2 --> B + e( 59 - 60) = 25.88015 eV 2 --> A + e( 59 - 60) = 25.88015 eV 2 --> B + e( 61 - 62) = 27.30522 eV 2 --> A + e( 61 - 62) = 27.30522 eV 2 --> B + e( 63 - 64) = 27.34366 eV 2 --> A + e( 63 - 64) = 27.34366 eV 2 --> B + e( 65 - 66) = 33.00000 eV 2 --> A + e( 65 - 66) = 33.00000 eV 2 --> B + e( 67 - 68) = 33.17200 eV 2 --> A + e( 67 - 68) = 33.17200 eV 2 --> B + e( 69 - 70) = 33.57581 eV 2 --> A + e( 69 - 70) = 33.57581 eV 2 --> B + e( 71 - 72) = 34.26950 eV 2 --> A + e( 71 - 72) = 34.26950 eV 2 --> B + e( 73 - 74) = 34.36533 eV 2 --> A + e( 73 - 74) = 34.36533 eV 2 --> B + e( 75 - 76) = 34.67766 eV 2 --> A + e( 75 - 76) = 34.67766 eV 2 --> B + e( 77 - 78) = 34.88157 eV 2 --> A + e( 77 - 78) = 34.88157 eV 2 --> B + e( 79 - 80) = 35.58397 eV 2 --> A + e( 79 - 80) = 35.58397 eV 2 --> B + e( 81 - 82) = 38.13963 eV 2 --> A + e( 81 - 82) = 38.13963 eV 2 --> B + e( 83 - 84) = 38.18539 eV 2 --> A + e( 83 - 84) = 38.18539 eV 2 --> B + e( 85 - 86) = 43.13801 eV 2 --> A + e( 85 - 86) = 43.13801 eV 2 --> B + e( 87 - 88) = 43.81076 eV 2 --> A + e( 87 - 88) = 43.81076 eV 2 --> B + e( 89 - 90) = 44.04385 eV 2 --> A + e( 89 - 90) = 44.04385 eV 2 --> B + e( 91 - 92) = 46.07467 eV 2 --> A + e( 91 - 92) = 46.07467 eV 2 --> B + e( 93 - 94) = 46.07780 eV 2 --> A + e( 93 - 94) = 46.07780 eV 2 --> B + e( 95 - 96) = 46.69873 eV 2 --> A + e( 95 - 96) = 46.69873 eV 2 --> B + e( 97 - 98) = 46.71216 eV 2 --> A + e( 97 - 98) = 46.71216 eV 2 --> B + e( 99 -100) = 49.16997 eV 2 --> A + e( 99 -100) = 49.16997 eV 2 --> B + e(101 -102) = 49.30926 eV 2 --> A + e(101 -102) = 49.30926 eV 2 --> B + e(103 -104) = 49.52304 eV 2 --> A + e(103 -104) = 49.52304 eV 2 --> B + e(105 -106) = 54.55762 eV 2 --> A + e(105 -106) = 54.55762 eV 2 --> B + e(107 -108) = 54.56086 eV 2 --> A + e(107 -108) = 54.56086 eV 2 --> B + e(109 -110) = 54.95526 eV 2 --> A + e(109 -110) = 54.95526 eV 2 --> B + e(111 -112) = 55.17780 eV 2 --> A + e(111 -112) = 55.17780 eV 2 --> B + e(113 -114) = 55.77950 eV 2 --> A + e(113 -114) = 55.77950 eV 2 --> B + e(115 -116) = 55.89138 eV 2 --> A + e(115 -116) = 55.89138 eV 2 --> B + e(117 -118) = 56.05759 eV 2 --> A + e(117 -118) = 56.05759 eV 2 --> B + e(119 -120) = 56.13046 eV 2 --> A + e(119 -120) = 56.13046 eV 2 --> B + e(121 -122) = 56.55131 eV 2 --> A + e(121 -122) = 56.55131 eV 2 --> B + e(123 -124) = 56.90438 eV 2 --> A + e(123 -124) = 56.90438 eV 2 --> B + e(125 -126) = 58.87626 eV 2 --> A + e(125 -126) = 58.87626 eV 2 --> B + e(127 -128) = 59.11689 eV 2 --> A + e(127 -128) = 59.11689 eV 2 --> B + e(129 -130) = 59.31073 eV 2 --> A + e(129 -130) = 59.31073 eV 2 --> B + e(131 -132) = 61.55888 eV 2 --> A + e(131 -132) = 61.55888 eV 2 --> B + e(133 -134) = 61.61646 eV 2 --> A + e(133 -134) = 61.61646 eV 2 --> B + e(135 -136) = 64.21603 eV 2 --> A + e(135 -136) = 64.21603 eV 2 --> B + e(137 -138) = 64.65872 eV 2 --> A + e(137 -138) = 64.65872 eV 2 --> B + e(139 -140) = 64.90222 eV 2 --> A + e(139 -140) = 64.90222 eV 2 --> B + e(141 -142) = 66.50421 eV 2 --> A + e(141 -142) = 66.50421 eV 2 --> B + e(143 -144) = 68.37340 eV 2 --> A + e(143 -144) = 68.37340 eV 2 --> B + e(145 -146) = 68.39436 eV 2 --> A + e(145 -146) = 68.39436 eV 2 --> B + e(147 -148) = 68.53313 eV 2 --> A + e(147 -148) = 68.53313 eV 2 --> B + e(149 -150) = 68.90745 eV 2 --> A + e(149 -150) = 68.90745 eV 2 --> B + e(151 -152) = 69.21517 eV 2 --> A + e(151 -152) = 69.21517 eV 2 --> B + e(153 -154) = 69.27219 eV 2 --> A + e(153 -154) = 69.27219 eV 2 --> B + e(155 -156) = 69.61304 eV 2 --> A + e(155 -156) = 69.61304 eV 2 --> B + e(157 -158) = 69.69960 eV 2 --> A + e(157 -158) = 69.69960 eV 2 --> B + e(159 -160) = 70.73830 eV 2 --> A + e(159 -160) = 70.73830 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.01667, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.82702 eV 2 --> A + e( 1 - 2) = -5.82702 eV 2 --> B + e( 3 - 4) = -3.78554 eV 2 --> A + e( 3 - 4) = -3.78554 eV 2 --> B + e( 5 - 6) = -3.50270 eV 2 --> A + e( 5 - 6) = -3.50270 eV 2 --> B + e( 7 - 8) = 1.25670 eV 2 --> A + e( 7 - 8) = 1.25670 eV 2 --> B + e( 9 - 10) = 1.52364 eV 2 --> A + e( 9 - 10) = 1.52364 eV 2 --> B + e( 11 - 12) = 4.54131 eV 2 --> A + e( 11 - 12) = 4.54131 eV 2 --> B + e( 13 - 14) = 4.80658 eV 2 --> A + e( 13 - 14) = 4.80658 eV 2 --> B + e( 15 - 16) = 4.93150 eV 2 --> A + e( 15 - 16) = 4.93150 eV 2 --> B + e( 17 - 18) = 5.18537 eV 2 --> A + e( 17 - 18) = 5.18537 eV 2 --> B + e( 19 - 20) = 5.64884 eV 2 --> A + e( 19 - 20) = 5.64884 eV 2 --> B + e( 21 - 22) = 5.89216 eV 2 --> A + e( 21 - 22) = 5.89216 eV 2 --> B + e( 23 - 24) = 8.82921 eV 2 --> A + e( 23 - 24) = 8.82921 eV 2 --> B + e( 25 - 26) = 9.25535 eV 2 --> A + e( 25 - 26) = 9.25535 eV 2 --> B + e( 27 - 28) = 9.29927 eV 2 --> A + e( 27 - 28) = 9.29927 eV 2 --> B + e( 29 - 30) = 10.27966 eV 2 --> A + e( 29 - 30) = 10.27966 eV 2 --> B + e( 31 - 32) = 10.45630 eV 2 --> A + e( 31 - 32) = 10.45630 eV 2 --> B + e( 33 - 34) = 17.88049 eV 2 --> A + e( 33 - 34) = 17.88049 eV 2 --> B + e( 35 - 36) = 21.30255 eV 2 --> A + e( 35 - 36) = 21.30255 eV 2 --> B + e( 37 - 38) = 21.44836 eV 2 --> A + e( 37 - 38) = 21.44836 eV 2 --> B + e( 39 - 40) = 23.29667 eV 2 --> A + e( 39 - 40) = 23.29667 eV 2 --> B + e( 41 - 42) = 23.56997 eV 2 --> A + e( 41 - 42) = 23.56997 eV 2 --> B + e( 43 - 44) = 23.69698 eV 2 --> A + e( 43 - 44) = 23.69698 eV 2 --> B + e( 45 - 46) = 23.95557 eV 2 --> A + e( 45 - 46) = 23.95557 eV 2 --> B + e( 47 - 48) = 24.17292 eV 2 --> A + e( 47 - 48) = 24.17292 eV 2 --> B + e( 49 - 50) = 25.02097 eV 2 --> A + e( 49 - 50) = 25.02097 eV 2 --> B + e( 51 - 52) = 25.02920 eV 2 --> A + e( 51 - 52) = 25.02920 eV 2 --> B + e( 53 - 54) = 25.64646 eV 2 --> A + e( 53 - 54) = 25.64646 eV 2 --> B + e( 55 - 56) = 25.70688 eV 2 --> A + e( 55 - 56) = 25.70688 eV 2 --> B + e( 57 - 58) = 25.81165 eV 2 --> A + e( 57 - 58) = 25.81165 eV 2 --> B + e( 59 - 60) = 25.96808 eV 2 --> A + e( 59 - 60) = 25.96808 eV 2 --> B + e( 61 - 62) = 27.27847 eV 2 --> A + e( 61 - 62) = 27.27847 eV 2 --> B + e( 63 - 64) = 27.35549 eV 2 --> A + e( 63 - 64) = 27.35549 eV 2 --> B + e( 65 - 66) = 32.91264 eV 2 --> A + e( 65 - 66) = 32.91264 eV 2 --> B + e( 67 - 68) = 33.25641 eV 2 --> A + e( 67 - 68) = 33.25641 eV 2 --> B + e( 69 - 70) = 33.57921 eV 2 --> A + e( 69 - 70) = 33.57921 eV 2 --> B + e( 71 - 72) = 34.22961 eV 2 --> A + e( 71 - 72) = 34.22961 eV 2 --> B + e( 73 - 74) = 34.42107 eV 2 --> A + e( 73 - 74) = 34.42107 eV 2 --> B + e( 75 - 76) = 34.57258 eV 2 --> A + e( 75 - 76) = 34.57258 eV 2 --> B + e( 77 - 78) = 34.97847 eV 2 --> A + e( 77 - 78) = 34.97847 eV 2 --> B + e( 79 - 80) = 35.58200 eV 2 --> A + e( 79 - 80) = 35.58200 eV 2 --> B + e( 81 - 82) = 38.11951 eV 2 --> A + e( 81 - 82) = 38.11951 eV 2 --> B + e( 83 - 84) = 38.21085 eV 2 --> A + e( 83 - 84) = 38.21085 eV 2 --> B + e( 85 - 86) = 43.10884 eV 2 --> A + e( 85 - 86) = 43.10884 eV 2 --> B + e( 87 - 88) = 43.69081 eV 2 --> A + e( 87 - 88) = 43.69081 eV 2 --> B + e( 89 - 90) = 44.15734 eV 2 --> A + e( 89 - 90) = 44.15734 eV 2 --> B + e( 91 - 92) = 46.06878 eV 2 --> A + e( 91 - 92) = 46.06878 eV 2 --> B + e( 93 - 94) = 46.08099 eV 2 --> A + e( 93 - 94) = 46.08099 eV 2 --> B + e( 95 - 96) = 46.69286 eV 2 --> A + e( 95 - 96) = 46.69286 eV 2 --> B + e( 97 - 98) = 46.71969 eV 2 --> A + e( 97 - 98) = 46.71969 eV 2 --> B + e( 99 -100) = 49.20323 eV 2 --> A + e( 99 -100) = 49.20323 eV 2 --> B + e(101 -102) = 49.21729 eV 2 --> A + e(101 -102) = 49.21729 eV 2 --> B + e(103 -104) = 49.63064 eV 2 --> A + e(103 -104) = 49.63064 eV 2 --> B + e(105 -106) = 54.54993 eV 2 --> A + e(105 -106) = 54.54993 eV 2 --> B + e(107 -108) = 54.56290 eV 2 --> A + e(107 -108) = 54.56290 eV 2 --> B + e(109 -110) = 54.83926 eV 2 --> A + e(109 -110) = 54.83926 eV 2 --> B + e(111 -112) = 55.27062 eV 2 --> A + e(111 -112) = 55.27062 eV 2 --> B + e(113 -114) = 55.74882 eV 2 --> A + e(113 -114) = 55.74882 eV 2 --> B + e(115 -116) = 55.95895 eV 2 --> A + e(115 -116) = 55.95895 eV 2 --> B + e(117 -118) = 56.02069 eV 2 --> A + e(117 -118) = 56.02069 eV 2 --> B + e(119 -120) = 56.16647 eV 2 --> A + e(119 -120) = 56.16647 eV 2 --> B + e(121 -122) = 56.37662 eV 2 --> A + e(121 -122) = 56.37662 eV 2 --> B + e(123 -124) = 57.08190 eV 2 --> A + e(123 -124) = 57.08190 eV 2 --> B + e(125 -126) = 58.73697 eV 2 --> A + e(125 -126) = 58.73697 eV 2 --> B + e(127 -128) = 59.21042 eV 2 --> A + e(127 -128) = 59.21042 eV 2 --> B + e(129 -130) = 59.30680 eV 2 --> A + e(129 -130) = 59.30680 eV 2 --> B + e(131 -132) = 61.56079 eV 2 --> A + e(131 -132) = 61.56079 eV 2 --> B + e(133 -134) = 61.66942 eV 2 --> A + e(133 -134) = 61.66942 eV 2 --> B + e(135 -136) = 64.21886 eV 2 --> A + e(135 -136) = 64.21886 eV 2 --> B + e(137 -138) = 64.51167 eV 2 --> A + e(137 -138) = 64.51167 eV 2 --> B + e(139 -140) = 65.00044 eV 2 --> A + e(139 -140) = 65.00044 eV 2 --> B + e(141 -142) = 66.51441 eV 2 --> A + e(141 -142) = 66.51441 eV 2 --> B + e(143 -144) = 68.23048 eV 2 --> A + e(143 -144) = 68.23048 eV 2 --> B + e(145 -146) = 68.39819 eV 2 --> A + e(145 -146) = 68.39819 eV 2 --> B + e(147 -148) = 68.50340 eV 2 --> A + e(147 -148) = 68.50340 eV 2 --> B + e(149 -150) = 69.12177 eV 2 --> A + e(149 -150) = 69.12177 eV 2 --> B + e(151 -152) = 69.16389 eV 2 --> A + e(151 -152) = 69.16389 eV 2 --> B + e(153 -154) = 69.27020 eV 2 --> A + e(153 -154) = 69.27020 eV 2 --> B + e(155 -156) = 69.56059 eV 2 --> A + e(155 -156) = 69.56059 eV 2 --> B + e(157 -158) = 69.73377 eV 2 --> A + e(157 -158) = 69.73377 eV 2 --> B + e(159 -160) = 70.68782 eV 2 --> A + e(159 -160) = 70.68782 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02500, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.82391 eV 2 --> A + e( 1 - 2) = -5.82391 eV 2 --> B + e( 3 - 4) = -3.85368 eV 2 --> A + e( 3 - 4) = -3.85368 eV 2 --> B + e( 5 - 6) = -3.42949 eV 2 --> A + e( 5 - 6) = -3.42949 eV 2 --> B + e( 7 - 8) = 1.18584 eV 2 --> A + e( 7 - 8) = 1.18584 eV 2 --> B + e( 9 - 10) = 1.58648 eV 2 --> A + e( 9 - 10) = 1.58648 eV 2 --> B + e( 11 - 12) = 4.47653 eV 2 --> A + e( 11 - 12) = 4.47653 eV 2 --> B + e( 13 - 14) = 4.87439 eV 2 --> A + e( 13 - 14) = 4.87439 eV 2 --> B + e( 15 - 16) = 4.87614 eV 2 --> A + e( 15 - 16) = 4.87614 eV 2 --> B + e( 17 - 18) = 5.25667 eV 2 --> A + e( 17 - 18) = 5.25667 eV 2 --> B + e( 19 - 20) = 5.59055 eV 2 --> A + e( 19 - 20) = 5.59055 eV 2 --> B + e( 21 - 22) = 5.95538 eV 2 --> A + e( 21 - 22) = 5.95538 eV 2 --> B + e( 23 - 24) = 8.78710 eV 2 --> A + e( 23 - 24) = 8.78710 eV 2 --> B + e( 25 - 26) = 9.24541 eV 2 --> A + e( 25 - 26) = 9.24541 eV 2 --> B + e( 27 - 28) = 9.33698 eV 2 --> A + e( 27 - 28) = 9.33698 eV 2 --> B + e( 29 - 30) = 10.22792 eV 2 --> A + e( 29 - 30) = 10.22792 eV 2 --> B + e( 31 - 32) = 10.49288 eV 2 --> A + e( 31 - 32) = 10.49288 eV 2 --> B + e( 33 - 34) = 17.89483 eV 2 --> A + e( 33 - 34) = 17.89483 eV 2 --> B + e( 35 - 36) = 21.27467 eV 2 --> A + e( 35 - 36) = 21.27467 eV 2 --> B + e( 37 - 38) = 21.49307 eV 2 --> A + e( 37 - 38) = 21.49307 eV 2 --> B + e( 39 - 40) = 23.21474 eV 2 --> A + e( 39 - 40) = 23.21474 eV 2 --> B + e( 41 - 42) = 23.62522 eV 2 --> A + e( 41 - 42) = 23.62522 eV 2 --> B + e( 43 - 44) = 23.70624 eV 2 --> A + e( 43 - 44) = 23.70624 eV 2 --> B + e( 45 - 46) = 23.88909 eV 2 --> A + e( 45 - 46) = 23.88909 eV 2 --> B + e( 47 - 48) = 24.21317 eV 2 --> A + e( 47 - 48) = 24.21317 eV 2 --> B + e( 49 - 50) = 25.01049 eV 2 --> A + e( 49 - 50) = 25.01049 eV 2 --> B + e( 51 - 52) = 25.02898 eV 2 --> A + e( 51 - 52) = 25.02898 eV 2 --> B + e( 53 - 54) = 25.57921 eV 2 --> A + e( 53 - 54) = 25.57921 eV 2 --> B + e( 55 - 56) = 25.69682 eV 2 --> A + e( 55 - 56) = 25.69682 eV 2 --> B + e( 57 - 58) = 25.85513 eV 2 --> A + e( 57 - 58) = 25.85513 eV 2 --> B + e( 59 - 60) = 26.06052 eV 2 --> A + e( 59 - 60) = 26.06052 eV 2 --> B + e( 61 - 62) = 27.24669 eV 2 --> A + e( 61 - 62) = 27.24669 eV 2 --> B + e( 63 - 64) = 27.36255 eV 2 --> A + e( 63 - 64) = 27.36255 eV 2 --> B + e( 65 - 66) = 32.82457 eV 2 --> A + e( 65 - 66) = 32.82457 eV 2 --> B + e( 67 - 68) = 33.33962 eV 2 --> A + e( 67 - 68) = 33.33962 eV 2 --> B + e( 69 - 70) = 33.58485 eV 2 --> A + e( 69 - 70) = 33.58485 eV 2 --> B + e( 71 - 72) = 34.19508 eV 2 --> A + e( 71 - 72) = 34.19508 eV 2 --> B + e( 73 - 74) = 34.46557 eV 2 --> A + e( 73 - 74) = 34.46557 eV 2 --> B + e( 75 - 76) = 34.48180 eV 2 --> A + e( 75 - 76) = 34.48180 eV 2 --> B + e( 77 - 78) = 35.07465 eV 2 --> A + e( 77 - 78) = 35.07465 eV 2 --> B + e( 79 - 80) = 35.57873 eV 2 --> A + e( 79 - 80) = 35.57873 eV 2 --> B + e( 81 - 82) = 38.10140 eV 2 --> A + e( 81 - 82) = 38.10140 eV 2 --> B + e( 83 - 84) = 38.23795 eV 2 --> A + e( 83 - 84) = 38.23795 eV 2 --> B + e( 85 - 86) = 43.06084 eV 2 --> A + e( 85 - 86) = 43.06084 eV 2 --> B + e( 87 - 88) = 43.56942 eV 2 --> A + e( 87 - 88) = 43.56942 eV 2 --> B + e( 89 - 90) = 44.26874 eV 2 --> A + e( 89 - 90) = 44.26874 eV 2 --> B + e( 91 - 92) = 46.05997 eV 2 --> A + e( 91 - 92) = 46.05997 eV 2 --> B + e( 93 - 94) = 46.08628 eV 2 --> A + e( 93 - 94) = 46.08628 eV 2 --> B + e( 95 - 96) = 46.68752 eV 2 --> A + e( 95 - 96) = 46.68752 eV 2 --> B + e( 97 - 98) = 46.72772 eV 2 --> A + e( 97 - 98) = 46.72772 eV 2 --> B + e( 99 -100) = 49.09787 eV 2 --> A + e( 99 -100) = 49.09787 eV 2 --> B + e(101 -102) = 49.29453 eV 2 --> A + e(101 -102) = 49.29453 eV 2 --> B + e(103 -104) = 49.73861 eV 2 --> A + e(103 -104) = 49.73861 eV 2 --> B + e(105 -106) = 54.53720 eV 2 --> A + e(105 -106) = 54.53720 eV 2 --> B + e(107 -108) = 54.56629 eV 2 --> A + e(107 -108) = 54.56629 eV 2 --> B + e(109 -110) = 54.72377 eV 2 --> A + e(109 -110) = 54.72377 eV 2 --> B + e(111 -112) = 55.33137 eV 2 --> A + e(111 -112) = 55.33137 eV 2 --> B + e(113 -114) = 55.75468 eV 2 --> A + e(113 -114) = 55.75468 eV 2 --> B + e(115 -116) = 55.98346 eV 2 --> A + e(115 -116) = 55.98346 eV 2 --> B + e(117 -118) = 56.03066 eV 2 --> A + e(117 -118) = 56.03066 eV 2 --> B + e(119 -120) = 56.20225 eV 2 --> A + e(119 -120) = 56.20225 eV 2 --> B + e(121 -122) = 56.20404 eV 2 --> A + e(121 -122) = 56.20404 eV 2 --> B + e(123 -124) = 57.25905 eV 2 --> A + e(123 -124) = 57.25905 eV 2 --> B + e(125 -126) = 58.58979 eV 2 --> A + e(125 -126) = 58.58979 eV 2 --> B + e(127 -128) = 59.28190 eV 2 --> A + e(127 -128) = 59.28190 eV 2 --> B + e(129 -130) = 59.30025 eV 2 --> A + e(129 -130) = 59.30025 eV 2 --> B + e(131 -132) = 61.58866 eV 2 --> A + e(131 -132) = 61.58866 eV 2 --> B + e(133 -134) = 61.73428 eV 2 --> A + e(133 -134) = 61.73428 eV 2 --> B + e(135 -136) = 64.22359 eV 2 --> A + e(135 -136) = 64.22359 eV 2 --> B + e(137 -138) = 64.34717 eV 2 --> A + e(137 -138) = 64.34717 eV 2 --> B + e(139 -140) = 65.08461 eV 2 --> A + e(139 -140) = 65.08461 eV 2 --> B + e(141 -142) = 66.53134 eV 2 --> A + e(141 -142) = 66.53134 eV 2 --> B + e(143 -144) = 68.04114 eV 2 --> A + e(143 -144) = 68.04114 eV 2 --> B + e(145 -146) = 68.41149 eV 2 --> A + e(145 -146) = 68.41149 eV 2 --> B + e(147 -148) = 68.53884 eV 2 --> A + e(147 -148) = 68.53884 eV 2 --> B + e(149 -150) = 69.10269 eV 2 --> A + e(149 -150) = 69.10269 eV 2 --> B + e(151 -152) = 69.24477 eV 2 --> A + e(151 -152) = 69.24477 eV 2 --> B + e(153 -154) = 69.33640 eV 2 --> A + e(153 -154) = 69.33640 eV 2 --> B + e(155 -156) = 69.50198 eV 2 --> A + e(155 -156) = 69.50198 eV 2 --> B + e(157 -158) = 69.76192 eV 2 --> A + e(157 -158) = 69.76192 eV 2 --> B + e(159 -160) = 70.66179 eV 2 --> A + e(159 -160) = 70.66179 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.03333, 0.50000, -0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.81955 eV 2 --> A + e( 1 - 2) = -5.81955 eV 2 --> B + e( 3 - 4) = -3.92079 eV 2 --> A + e( 3 - 4) = -3.92079 eV 2 --> B + e( 5 - 6) = -3.35530 eV 2 --> A + e( 5 - 6) = -3.35530 eV 2 --> B + e( 7 - 8) = 1.11332 eV 2 --> A + e( 7 - 8) = 1.11332 eV 2 --> B + e( 9 - 10) = 1.64780 eV 2 --> A + e( 9 - 10) = 1.64780 eV 2 --> B + e( 11 - 12) = 4.41238 eV 2 --> A + e( 11 - 12) = 4.41238 eV 2 --> B + e( 13 - 14) = 4.82388 eV 2 --> A + e( 13 - 14) = 4.82388 eV 2 --> B + e( 15 - 16) = 4.94245 eV 2 --> A + e( 15 - 16) = 4.94245 eV 2 --> B + e( 17 - 18) = 5.33095 eV 2 --> A + e( 17 - 18) = 5.33095 eV 2 --> B + e( 19 - 20) = 5.53332 eV 2 --> A + e( 19 - 20) = 5.53332 eV 2 --> B + e( 21 - 22) = 6.01927 eV 2 --> A + e( 21 - 22) = 6.01927 eV 2 --> B + e( 23 - 24) = 8.73640 eV 2 --> A + e( 23 - 24) = 8.73640 eV 2 --> B + e( 25 - 26) = 9.23155 eV 2 --> A + e( 25 - 26) = 9.23155 eV 2 --> B + e( 27 - 28) = 9.38153 eV 2 --> A + e( 27 - 28) = 9.38153 eV 2 --> B + e( 29 - 30) = 10.17317 eV 2 --> A + e( 29 - 30) = 10.17317 eV 2 --> B + e( 31 - 32) = 10.52634 eV 2 --> A + e( 31 - 32) = 10.52634 eV 2 --> B + e( 33 - 34) = 17.91483 eV 2 --> A + e( 33 - 34) = 17.91483 eV 2 --> B + e( 35 - 36) = 21.25030 eV 2 --> A + e( 35 - 36) = 21.25030 eV 2 --> B + e( 37 - 38) = 21.54032 eV 2 --> A + e( 37 - 38) = 21.54032 eV 2 --> B + e( 39 - 40) = 23.12733 eV 2 --> A + e( 39 - 40) = 23.12733 eV 2 --> B + e( 41 - 42) = 23.67571 eV 2 --> A + e( 41 - 42) = 23.67571 eV 2 --> B + e( 43 - 44) = 23.71917 eV 2 --> A + e( 43 - 44) = 23.71917 eV 2 --> B + e( 45 - 46) = 23.81865 eV 2 --> A + e( 45 - 46) = 23.81865 eV 2 --> B + e( 47 - 48) = 24.24509 eV 2 --> A + e( 47 - 48) = 24.24509 eV 2 --> B + e( 49 - 50) = 24.99586 eV 2 --> A + e( 49 - 50) = 24.99586 eV 2 --> B + e( 51 - 52) = 25.02868 eV 2 --> A + e( 51 - 52) = 25.02868 eV 2 --> B + e( 53 - 54) = 25.51664 eV 2 --> A + e( 53 - 54) = 25.51664 eV 2 --> B + e( 55 - 56) = 25.69228 eV 2 --> A + e( 55 - 56) = 25.69228 eV 2 --> B + e( 57 - 58) = 25.90542 eV 2 --> A + e( 57 - 58) = 25.90542 eV 2 --> B + e( 59 - 60) = 26.15703 eV 2 --> A + e( 59 - 60) = 26.15703 eV 2 --> B + e( 61 - 62) = 27.20946 eV 2 --> A + e( 61 - 62) = 27.20946 eV 2 --> B + e( 63 - 64) = 27.36496 eV 2 --> A + e( 63 - 64) = 27.36496 eV 2 --> B + e( 65 - 66) = 32.73594 eV 2 --> A + e( 65 - 66) = 32.73594 eV 2 --> B + e( 67 - 68) = 33.42002 eV 2 --> A + e( 67 - 68) = 33.42002 eV 2 --> B + e( 69 - 70) = 33.59268 eV 2 --> A + e( 69 - 70) = 33.59268 eV 2 --> B + e( 71 - 72) = 34.16587 eV 2 --> A + e( 71 - 72) = 34.16587 eV 2 --> B + e( 73 - 74) = 34.35499 eV 2 --> A + e( 73 - 74) = 34.35499 eV 2 --> B + e( 75 - 76) = 34.54727 eV 2 --> A + e( 75 - 76) = 34.54727 eV 2 --> B + e( 77 - 78) = 35.16818 eV 2 --> A + e( 77 - 78) = 35.16818 eV 2 --> B + e( 79 - 80) = 35.57414 eV 2 --> A + e( 79 - 80) = 35.57414 eV 2 --> B + e( 81 - 82) = 38.08430 eV 2 --> A + e( 81 - 82) = 38.08430 eV 2 --> B + e( 83 - 84) = 38.26666 eV 2 --> A + e( 83 - 84) = 38.26666 eV 2 --> B + e( 85 - 86) = 42.99494 eV 2 --> A + e( 85 - 86) = 42.99494 eV 2 --> B + e( 87 - 88) = 43.44607 eV 2 --> A + e( 87 - 88) = 43.44607 eV 2 --> B + e( 89 - 90) = 44.37772 eV 2 --> A + e( 89 - 90) = 44.37772 eV 2 --> B + e( 91 - 92) = 46.04946 eV 2 --> A + e( 91 - 92) = 46.04946 eV 2 --> B + e( 93 - 94) = 46.09366 eV 2 --> A + e( 93 - 94) = 46.09366 eV 2 --> B + e( 95 - 96) = 46.68268 eV 2 --> A + e( 95 - 96) = 46.68268 eV 2 --> B + e( 97 - 98) = 46.73594 eV 2 --> A + e( 97 - 98) = 46.73594 eV 2 --> B + e( 99 -100) = 48.99308 eV 2 --> A + e( 99 -100) = 48.99308 eV 2 --> B + e(101 -102) = 49.39955 eV 2 --> A + e(101 -102) = 49.39955 eV 2 --> B + e(103 -104) = 49.84688 eV 2 --> A + e(103 -104) = 49.84688 eV 2 --> B + e(105 -106) = 54.51953 eV 2 --> A + e(105 -106) = 54.51953 eV 2 --> B + e(107 -108) = 54.57105 eV 2 --> A + e(107 -108) = 54.57105 eV 2 --> B + e(109 -110) = 54.60972 eV 2 --> A + e(109 -110) = 54.60972 eV 2 --> B + e(111 -112) = 55.34735 eV 2 --> A + e(111 -112) = 55.34735 eV 2 --> B + e(113 -114) = 55.80978 eV 2 --> A + e(113 -114) = 55.80978 eV 2 --> B + e(115 -116) = 55.94584 eV 2 --> A + e(115 -116) = 55.94584 eV 2 --> B + e(117 -118) = 56.03369 eV 2 --> A + e(117 -118) = 56.03369 eV 2 --> B + e(119 -120) = 56.10491 eV 2 --> A + e(119 -120) = 56.10491 eV 2 --> B + e(121 -122) = 56.23785 eV 2 --> A + e(121 -122) = 56.23785 eV 2 --> B + e(123 -124) = 57.43360 eV 2 --> A + e(123 -124) = 57.43360 eV 2 --> B + e(125 -126) = 58.43775 eV 2 --> A + e(125 -126) = 58.43775 eV 2 --> B + e(127 -128) = 59.29109 eV 2 --> A + e(127 -128) = 59.29109 eV 2 --> B + e(129 -130) = 59.32906 eV 2 --> A + e(129 -130) = 59.32906 eV 2 --> B + e(131 -132) = 61.64386 eV 2 --> A + e(131 -132) = 61.64386 eV 2 --> B + e(133 -134) = 61.80599 eV 2 --> A + e(133 -134) = 61.80599 eV 2 --> B + e(135 -136) = 64.16491 eV 2 --> A + e(135 -136) = 64.16491 eV 2 --> B + e(137 -138) = 64.23020 eV 2 --> A + e(137 -138) = 64.23020 eV 2 --> B + e(139 -140) = 65.15621 eV 2 --> A + e(139 -140) = 65.15621 eV 2 --> B + e(141 -142) = 66.55492 eV 2 --> A + e(141 -142) = 66.55492 eV 2 --> B + e(143 -144) = 67.85094 eV 2 --> A + e(143 -144) = 67.85094 eV 2 --> B + e(145 -146) = 68.43461 eV 2 --> A + e(145 -146) = 68.43461 eV 2 --> B + e(147 -148) = 68.59389 eV 2 --> A + e(147 -148) = 68.59389 eV 2 --> B + e(149 -150) = 69.03437 eV 2 --> A + e(149 -150) = 69.03437 eV 2 --> B + e(151 -152) = 69.19628 eV 2 --> A + e(151 -152) = 69.19628 eV 2 --> B + e(153 -154) = 69.43721 eV 2 --> A + e(153 -154) = 69.43721 eV 2 --> B + e(155 -156) = 69.54750 eV 2 --> A + e(155 -156) = 69.54750 eV 2 --> B + e(157 -158) = 69.78298 eV 2 --> A + e(157 -158) = 69.78298 eV 2 --> B + e(159 -160) = 70.65891 eV 2 --> A + e(159 -160) = 70.65891 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.04167, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.81396 eV 2 --> A + e( 1 - 2) = -5.81396 eV 2 --> B + e( 3 - 4) = -3.98662 eV 2 --> A + e( 3 - 4) = -3.98662 eV 2 --> B + e( 5 - 6) = -3.28025 eV 2 --> A + e( 5 - 6) = -3.28025 eV 2 --> B + e( 7 - 8) = 1.03922 eV 2 --> A + e( 7 - 8) = 1.03922 eV 2 --> B + e( 9 - 10) = 1.70768 eV 2 --> A + e( 9 - 10) = 1.70768 eV 2 --> B + e( 11 - 12) = 4.34876 eV 2 --> A + e( 11 - 12) = 4.34876 eV 2 --> B + e( 13 - 14) = 4.77514 eV 2 --> A + e( 13 - 14) = 4.77514 eV 2 --> B + e( 15 - 16) = 5.01073 eV 2 --> A + e( 15 - 16) = 5.01073 eV 2 --> B + e( 17 - 18) = 5.40814 eV 2 --> A + e( 17 - 18) = 5.40814 eV 2 --> B + e( 19 - 20) = 5.47694 eV 2 --> A + e( 19 - 20) = 5.47694 eV 2 --> B + e( 21 - 22) = 6.08379 eV 2 --> A + e( 21 - 22) = 6.08379 eV 2 --> B + e( 23 - 24) = 8.68010 eV 2 --> A + e( 23 - 24) = 8.68010 eV 2 --> B + e( 25 - 26) = 9.21383 eV 2 --> A + e( 25 - 26) = 9.21383 eV 2 --> B + e( 27 - 28) = 9.42992 eV 2 --> A + e( 27 - 28) = 9.42992 eV 2 --> B + e( 29 - 30) = 10.11497 eV 2 --> A + e( 29 - 30) = 10.11497 eV 2 --> B + e( 31 - 32) = 10.55693 eV 2 --> A + e( 31 - 32) = 10.55693 eV 2 --> B + e( 33 - 34) = 17.94043 eV 2 --> A + e( 33 - 34) = 17.94043 eV 2 --> B + e( 35 - 36) = 21.22929 eV 2 --> A + e( 35 - 36) = 21.22929 eV 2 --> B + e( 37 - 38) = 21.59106 eV 2 --> A + e( 37 - 38) = 21.59106 eV 2 --> B + e( 39 - 40) = 23.03509 eV 2 --> A + e( 39 - 40) = 23.03509 eV 2 --> B + e( 41 - 42) = 23.72108 eV 2 --> A + e( 41 - 42) = 23.72108 eV 2 --> B + e( 43 - 44) = 23.73577 eV 2 --> A + e( 43 - 44) = 23.73577 eV 2 --> B + e( 45 - 46) = 23.74485 eV 2 --> A + e( 45 - 46) = 23.74485 eV 2 --> B + e( 47 - 48) = 24.27390 eV 2 --> A + e( 47 - 48) = 24.27390 eV 2 --> B + e( 49 - 50) = 24.97713 eV 2 --> A + e( 49 - 50) = 24.97713 eV 2 --> B + e( 51 - 52) = 25.02830 eV 2 --> A + e( 51 - 52) = 25.02830 eV 2 --> B + e( 53 - 54) = 25.46016 eV 2 --> A + e( 53 - 54) = 25.46016 eV 2 --> B + e( 55 - 56) = 25.69290 eV 2 --> A + e( 55 - 56) = 25.69290 eV 2 --> B + e( 57 - 58) = 25.96262 eV 2 --> A + e( 57 - 58) = 25.96262 eV 2 --> B + e( 59 - 60) = 26.25650 eV 2 --> A + e( 59 - 60) = 26.25650 eV 2 --> B + e( 61 - 62) = 27.16701 eV 2 --> A + e( 61 - 62) = 27.16701 eV 2 --> B + e( 63 - 64) = 27.36203 eV 2 --> A + e( 63 - 64) = 27.36203 eV 2 --> B + e( 65 - 66) = 32.64669 eV 2 --> A + e( 65 - 66) = 32.64669 eV 2 --> B + e( 67 - 68) = 33.50099 eV 2 --> A + e( 67 - 68) = 33.50099 eV 2 --> B + e( 69 - 70) = 33.60266 eV 2 --> A + e( 69 - 70) = 33.60266 eV 2 --> B + e( 71 - 72) = 34.14181 eV 2 --> A + e( 71 - 72) = 34.14181 eV 2 --> B + e( 73 - 74) = 34.24453 eV 2 --> A + e( 73 - 74) = 34.24453 eV 2 --> B + e( 75 - 76) = 34.61708 eV 2 --> A + e( 75 - 76) = 34.61708 eV 2 --> B + e( 77 - 78) = 35.25925 eV 2 --> A + e( 77 - 78) = 35.25925 eV 2 --> B + e( 79 - 80) = 35.56825 eV 2 --> A + e( 79 - 80) = 35.56825 eV 2 --> B + e( 81 - 82) = 38.07046 eV 2 --> A + e( 81 - 82) = 38.07046 eV 2 --> B + e( 83 - 84) = 38.29693 eV 2 --> A + e( 83 - 84) = 38.29693 eV 2 --> B + e( 85 - 86) = 42.91235 eV 2 --> A + e( 85 - 86) = 42.91235 eV 2 --> B + e( 87 - 88) = 43.32101 eV 2 --> A + e( 87 - 88) = 43.32101 eV 2 --> B + e( 89 - 90) = 44.48482 eV 2 --> A + e( 89 - 90) = 44.48482 eV 2 --> B + e( 91 - 92) = 46.03862 eV 2 --> A + e( 91 - 92) = 46.03862 eV 2 --> B + e( 93 - 94) = 46.10310 eV 2 --> A + e( 93 - 94) = 46.10310 eV 2 --> B + e( 95 - 96) = 46.67829 eV 2 --> A + e( 95 - 96) = 46.67829 eV 2 --> B + e( 97 - 98) = 46.74436 eV 2 --> A + e( 97 - 98) = 46.74436 eV 2 --> B + e( 99 -100) = 48.88922 eV 2 --> A + e( 99 -100) = 48.88922 eV 2 --> B + e(101 -102) = 49.52977 eV 2 --> A + e(101 -102) = 49.52977 eV 2 --> B + e(103 -104) = 49.95530 eV 2 --> A + e(103 -104) = 49.95530 eV 2 --> B + e(105 -106) = 54.49708 eV 2 --> A + e(105 -106) = 54.49708 eV 2 --> B + e(107 -108) = 54.49850 eV 2 --> A + e(107 -108) = 54.49850 eV 2 --> B + e(109 -110) = 54.57718 eV 2 --> A + e(109 -110) = 54.57718 eV 2 --> B + e(111 -112) = 55.32672 eV 2 --> A + e(111 -112) = 55.32672 eV 2 --> B + e(113 -114) = 55.86581 eV 2 --> A + e(113 -114) = 55.86581 eV 2 --> B + e(115 -116) = 55.90439 eV 2 --> A + e(115 -116) = 55.90439 eV 2 --> B + e(117 -118) = 55.90729 eV 2 --> A + e(117 -118) = 55.90729 eV 2 --> B + e(119 -120) = 56.18234 eV 2 --> A + e(119 -120) = 56.18234 eV 2 --> B + e(121 -122) = 56.27227 eV 2 --> A + e(121 -122) = 56.27227 eV 2 --> B + e(123 -124) = 57.60436 eV 2 --> A + e(123 -124) = 57.60436 eV 2 --> B + e(125 -126) = 58.28590 eV 2 --> A + e(125 -126) = 58.28590 eV 2 --> B + e(127 -128) = 59.27932 eV 2 --> A + e(127 -128) = 59.27932 eV 2 --> B + e(129 -130) = 59.35151 eV 2 --> A + e(129 -130) = 59.35151 eV 2 --> B + e(131 -132) = 61.72673 eV 2 --> A + e(131 -132) = 61.72673 eV 2 --> B + e(133 -134) = 61.88780 eV 2 --> A + e(133 -134) = 61.88780 eV 2 --> B + e(135 -136) = 63.96582 eV 2 --> A + e(135 -136) = 63.96582 eV 2 --> B + e(137 -138) = 64.23871 eV 2 --> A + e(137 -138) = 64.23871 eV 2 --> B + e(139 -140) = 65.21642 eV 2 --> A + e(139 -140) = 65.21642 eV 2 --> B + e(141 -142) = 66.58499 eV 2 --> A + e(141 -142) = 66.58499 eV 2 --> B + e(143 -144) = 67.66698 eV 2 --> A + e(143 -144) = 67.66698 eV 2 --> B + e(145 -146) = 68.46678 eV 2 --> A + e(145 -146) = 68.46678 eV 2 --> B + e(147 -148) = 68.66225 eV 2 --> A + e(147 -148) = 68.66225 eV 2 --> B + e(149 -150) = 68.96275 eV 2 --> A + e(149 -150) = 68.96275 eV 2 --> B + e(151 -152) = 69.12774 eV 2 --> A + e(151 -152) = 69.12774 eV 2 --> B + e(153 -154) = 69.36594 eV 2 --> A + e(153 -154) = 69.36594 eV 2 --> B + e(155 -156) = 69.75089 eV 2 --> A + e(155 -156) = 69.75089 eV 2 --> B + e(157 -158) = 69.79905 eV 2 --> A + e(157 -158) = 69.79905 eV 2 --> B + e(159 -160) = 70.67603 eV 2 --> A + e(159 -160) = 70.67603 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05000, 0.50000, -0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.80712 eV 2 --> A + e( 1 - 2) = -5.80712 eV 2 --> B + e( 3 - 4) = -4.05161 eV 2 --> A + e( 3 - 4) = -4.05161 eV 2 --> B + e( 5 - 6) = -3.20431 eV 2 --> A + e( 5 - 6) = -3.20431 eV 2 --> B + e( 7 - 8) = 0.96354 eV 2 --> A + e( 7 - 8) = 0.96354 eV 2 --> B + e( 9 - 10) = 1.76615 eV 2 --> A + e( 9 - 10) = 1.76615 eV 2 --> B + e( 11 - 12) = 4.28573 eV 2 --> A + e( 11 - 12) = 4.28573 eV 2 --> B + e( 13 - 14) = 4.72953 eV 2 --> A + e( 13 - 14) = 4.72953 eV 2 --> B + e( 15 - 16) = 5.08022 eV 2 --> A + e( 15 - 16) = 5.08022 eV 2 --> B + e( 17 - 18) = 5.42176 eV 2 --> A + e( 17 - 18) = 5.42176 eV 2 --> B + e( 19 - 20) = 5.48807 eV 2 --> A + e( 19 - 20) = 5.48807 eV 2 --> B + e( 21 - 22) = 6.14962 eV 2 --> A + e( 21 - 22) = 6.14962 eV 2 --> B + e( 23 - 24) = 8.61998 eV 2 --> A + e( 23 - 24) = 8.61998 eV 2 --> B + e( 25 - 26) = 9.19234 eV 2 --> A + e( 25 - 26) = 9.19234 eV 2 --> B + e( 27 - 28) = 9.48038 eV 2 --> A + e( 27 - 28) = 9.48038 eV 2 --> B + e( 29 - 30) = 10.05414 eV 2 --> A + e( 29 - 30) = 10.05414 eV 2 --> B + e( 31 - 32) = 10.58458 eV 2 --> A + e( 31 - 32) = 10.58458 eV 2 --> B + e( 33 - 34) = 17.97155 eV 2 --> A + e( 33 - 34) = 17.97155 eV 2 --> B + e( 35 - 36) = 21.21165 eV 2 --> A + e( 35 - 36) = 21.21165 eV 2 --> B + e( 37 - 38) = 21.64489 eV 2 --> A + e( 37 - 38) = 21.64489 eV 2 --> B + e( 39 - 40) = 22.93776 eV 2 --> A + e( 39 - 40) = 22.93776 eV 2 --> B + e( 41 - 42) = 23.66698 eV 2 --> A + e( 41 - 42) = 23.66698 eV 2 --> B + e( 43 - 44) = 23.75601 eV 2 --> A + e( 43 - 44) = 23.75601 eV 2 --> B + e( 45 - 46) = 23.76268 eV 2 --> A + e( 45 - 46) = 23.76268 eV 2 --> B + e( 47 - 48) = 24.29679 eV 2 --> A + e( 47 - 48) = 24.29679 eV 2 --> B + e( 49 - 50) = 24.95437 eV 2 --> A + e( 49 - 50) = 24.95437 eV 2 --> B + e( 51 - 52) = 25.02784 eV 2 --> A + e( 51 - 52) = 25.02784 eV 2 --> B + e( 53 - 54) = 25.40864 eV 2 --> A + e( 53 - 54) = 25.40864 eV 2 --> B + e( 55 - 56) = 25.69813 eV 2 --> A + e( 55 - 56) = 25.69813 eV 2 --> B + e( 57 - 58) = 26.02513 eV 2 --> A + e( 57 - 58) = 26.02513 eV 2 --> B + e( 59 - 60) = 26.35863 eV 2 --> A + e( 59 - 60) = 26.35863 eV 2 --> B + e( 61 - 62) = 27.12046 eV 2 --> A + e( 61 - 62) = 27.12046 eV 2 --> B + e( 63 - 64) = 27.35565 eV 2 --> A + e( 63 - 64) = 27.35565 eV 2 --> B + e( 65 - 66) = 32.55691 eV 2 --> A + e( 65 - 66) = 32.55691 eV 2 --> B + e( 67 - 68) = 33.58009 eV 2 --> A + e( 67 - 68) = 33.58009 eV 2 --> B + e( 69 - 70) = 33.61471 eV 2 --> A + e( 69 - 70) = 33.61471 eV 2 --> B + e( 71 - 72) = 34.12275 eV 2 --> A + e( 71 - 72) = 34.12275 eV 2 --> B + e( 73 - 74) = 34.13203 eV 2 --> A + e( 73 - 74) = 34.13203 eV 2 --> B + e( 75 - 76) = 34.69097 eV 2 --> A + e( 75 - 76) = 34.69097 eV 2 --> B + e( 77 - 78) = 35.34600 eV 2 --> A + e( 77 - 78) = 35.34600 eV 2 --> B + e( 79 - 80) = 35.56105 eV 2 --> A + e( 79 - 80) = 35.56105 eV 2 --> B + e( 81 - 82) = 38.05936 eV 2 --> A + e( 81 - 82) = 38.05936 eV 2 --> B + e( 83 - 84) = 38.32620 eV 2 --> A + e( 83 - 84) = 38.32620 eV 2 --> B + e( 85 - 86) = 42.81449 eV 2 --> A + e( 85 - 86) = 42.81449 eV 2 --> B + e( 87 - 88) = 43.19414 eV 2 --> A + e( 87 - 88) = 43.19414 eV 2 --> B + e( 89 - 90) = 44.58951 eV 2 --> A + e( 89 - 90) = 44.58951 eV 2 --> B + e( 91 - 92) = 46.02873 eV 2 --> A + e( 91 - 92) = 46.02873 eV 2 --> B + e( 93 - 94) = 46.11453 eV 2 --> A + e( 93 - 94) = 46.11453 eV 2 --> B + e( 95 - 96) = 46.67399 eV 2 --> A + e( 95 - 96) = 46.67399 eV 2 --> B + e( 97 - 98) = 46.75345 eV 2 --> A + e( 97 - 98) = 46.75345 eV 2 --> B + e( 99 -100) = 48.78632 eV 2 --> A + e( 99 -100) = 48.78632 eV 2 --> B + e(101 -102) = 49.68247 eV 2 --> A + e(101 -102) = 49.68247 eV 2 --> B + e(103 -104) = 50.06374 eV 2 --> A + e(103 -104) = 50.06374 eV 2 --> B + e(105 -106) = 54.39043 eV 2 --> A + e(105 -106) = 54.39043 eV 2 --> B + e(107 -108) = 54.47002 eV 2 --> A + e(107 -108) = 54.47002 eV 2 --> B + e(109 -110) = 54.58469 eV 2 --> A + e(109 -110) = 54.58469 eV 2 --> B + e(111 -112) = 55.28918 eV 2 --> A + e(111 -112) = 55.28918 eV 2 --> B + e(113 -114) = 55.70039 eV 2 --> A + e(113 -114) = 55.70039 eV 2 --> B + e(115 -116) = 55.86912 eV 2 --> A + e(115 -116) = 55.86912 eV 2 --> B + e(117 -118) = 56.02141 eV 2 --> A + e(117 -118) = 56.02141 eV 2 --> B + e(119 -120) = 56.26100 eV 2 --> A + e(119 -120) = 56.26100 eV 2 --> B + e(121 -122) = 56.30717 eV 2 --> A + e(121 -122) = 56.30717 eV 2 --> B + e(123 -124) = 57.75921 eV 2 --> A + e(123 -124) = 57.75921 eV 2 --> B + e(125 -126) = 58.14554 eV 2 --> A + e(125 -126) = 58.14554 eV 2 --> B + e(127 -128) = 59.26494 eV 2 --> A + e(127 -128) = 59.26494 eV 2 --> B + e(129 -130) = 59.35014 eV 2 --> A + e(129 -130) = 59.35014 eV 2 --> B + e(131 -132) = 61.83488 eV 2 --> A + e(131 -132) = 61.83488 eV 2 --> B + e(133 -134) = 61.97440 eV 2 --> A + e(133 -134) = 61.97440 eV 2 --> B + e(135 -136) = 63.75036 eV 2 --> A + e(135 -136) = 63.75036 eV 2 --> B + e(137 -138) = 64.24912 eV 2 --> A + e(137 -138) = 64.24912 eV 2 --> B + e(139 -140) = 65.26766 eV 2 --> A + e(139 -140) = 65.26766 eV 2 --> B + e(141 -142) = 66.62140 eV 2 --> A + e(141 -142) = 66.62140 eV 2 --> B + e(143 -144) = 67.49247 eV 2 --> A + e(143 -144) = 67.49247 eV 2 --> B + e(145 -146) = 68.50746 eV 2 --> A + e(145 -146) = 68.50746 eV 2 --> B + e(147 -148) = 68.74241 eV 2 --> A + e(147 -148) = 68.74241 eV 2 --> B + e(149 -150) = 68.88887 eV 2 --> A + e(149 -150) = 68.88887 eV 2 --> B + e(151 -152) = 69.04275 eV 2 --> A + e(151 -152) = 69.04275 eV 2 --> B + e(153 -154) = 69.28784 eV 2 --> A + e(153 -154) = 69.28784 eV 2 --> B + e(155 -156) = 69.80939 eV 2 --> A + e(155 -156) = 69.80939 eV 2 --> B + e(157 -158) = 69.94453 eV 2 --> A + e(157 -158) = 69.94453 eV 2 --> B + e(159 -160) = 70.70856 eV 2 --> A + e(159 -160) = 70.70856 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05833, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.79904 eV 2 --> A + e( 1 - 2) = -5.79904 eV 2 --> B + e( 3 - 4) = -4.11553 eV 2 --> A + e( 3 - 4) = -4.11553 eV 2 --> B + e( 5 - 6) = -3.12728 eV 2 --> A + e( 5 - 6) = -3.12728 eV 2 --> B + e( 7 - 8) = 0.88633 eV 2 --> A + e( 7 - 8) = 0.88633 eV 2 --> B + e( 9 - 10) = 1.82334 eV 2 --> A + e( 9 - 10) = 1.82334 eV 2 --> B + e( 11 - 12) = 4.22350 eV 2 --> A + e( 11 - 12) = 4.22350 eV 2 --> B + e( 13 - 14) = 4.68741 eV 2 --> A + e( 13 - 14) = 4.68741 eV 2 --> B + e( 15 - 16) = 5.15029 eV 2 --> A + e( 15 - 16) = 5.15029 eV 2 --> B + e( 17 - 18) = 5.36788 eV 2 --> A + e( 17 - 18) = 5.36788 eV 2 --> B + e( 19 - 20) = 5.57074 eV 2 --> A + e( 19 - 20) = 5.57074 eV 2 --> B + e( 21 - 22) = 6.21671 eV 2 --> A + e( 21 - 22) = 6.21671 eV 2 --> B + e( 23 - 24) = 8.55779 eV 2 --> A + e( 23 - 24) = 8.55779 eV 2 --> B + e( 25 - 26) = 9.16723 eV 2 --> A + e( 25 - 26) = 9.16723 eV 2 --> B + e( 27 - 28) = 9.53249 eV 2 --> A + e( 27 - 28) = 9.53249 eV 2 --> B + e( 29 - 30) = 9.99054 eV 2 --> A + e( 29 - 30) = 9.99054 eV 2 --> B + e( 31 - 32) = 10.60959 eV 2 --> A + e( 31 - 32) = 10.60959 eV 2 --> B + e( 33 - 34) = 18.00810 eV 2 --> A + e( 33 - 34) = 18.00810 eV 2 --> B + e( 35 - 36) = 21.19802 eV 2 --> A + e( 35 - 36) = 21.19802 eV 2 --> B + e( 37 - 38) = 21.70166 eV 2 --> A + e( 37 - 38) = 21.70166 eV 2 --> B + e( 39 - 40) = 22.83588 eV 2 --> A + e( 39 - 40) = 22.83588 eV 2 --> B + e( 41 - 42) = 23.58802 eV 2 --> A + e( 41 - 42) = 23.58802 eV 2 --> B + e( 43 - 44) = 23.77985 eV 2 --> A + e( 43 - 44) = 23.77985 eV 2 --> B + e( 45 - 46) = 23.80086 eV 2 --> A + e( 45 - 46) = 23.80086 eV 2 --> B + e( 47 - 48) = 24.31552 eV 2 --> A + e( 47 - 48) = 24.31552 eV 2 --> B + e( 49 - 50) = 24.92969 eV 2 --> A + e( 49 - 50) = 24.92969 eV 2 --> B + e( 51 - 52) = 25.02742 eV 2 --> A + e( 51 - 52) = 25.02742 eV 2 --> B + e( 53 - 54) = 25.36332 eV 2 --> A + e( 53 - 54) = 25.36332 eV 2 --> B + e( 55 - 56) = 25.70753 eV 2 --> A + e( 55 - 56) = 25.70753 eV 2 --> B + e( 57 - 58) = 26.09428 eV 2 --> A + e( 57 - 58) = 26.09428 eV 2 --> B + e( 59 - 60) = 26.46427 eV 2 --> A + e( 59 - 60) = 26.46427 eV 2 --> B + e( 61 - 62) = 27.07051 eV 2 --> A + e( 61 - 62) = 27.07051 eV 2 --> B + e( 63 - 64) = 27.34529 eV 2 --> A + e( 63 - 64) = 27.34529 eV 2 --> B + e( 65 - 66) = 32.46776 eV 2 --> A + e( 65 - 66) = 32.46776 eV 2 --> B + e( 67 - 68) = 33.62876 eV 2 --> A + e( 67 - 68) = 33.62876 eV 2 --> B + e( 69 - 70) = 33.65778 eV 2 --> A + e( 69 - 70) = 33.65778 eV 2 --> B + e( 71 - 72) = 34.01861 eV 2 --> A + e( 71 - 72) = 34.01861 eV 2 --> B + e( 73 - 74) = 34.10847 eV 2 --> A + e( 73 - 74) = 34.10847 eV 2 --> B + e( 75 - 76) = 34.76868 eV 2 --> A + e( 75 - 76) = 34.76868 eV 2 --> B + e( 77 - 78) = 35.43152 eV 2 --> A + e( 77 - 78) = 35.43152 eV 2 --> B + e( 79 - 80) = 35.55255 eV 2 --> A + e( 79 - 80) = 35.55255 eV 2 --> B + e( 81 - 82) = 38.05212 eV 2 --> A + e( 81 - 82) = 38.05212 eV 2 --> B + e( 83 - 84) = 38.35975 eV 2 --> A + e( 83 - 84) = 38.35975 eV 2 --> B + e( 85 - 86) = 42.70297 eV 2 --> A + e( 85 - 86) = 42.70297 eV 2 --> B + e( 87 - 88) = 43.06566 eV 2 --> A + e( 87 - 88) = 43.06566 eV 2 --> B + e( 89 - 90) = 44.69219 eV 2 --> A + e( 89 - 90) = 44.69219 eV 2 --> B + e( 91 - 92) = 46.02121 eV 2 --> A + e( 91 - 92) = 46.02121 eV 2 --> B + e( 93 - 94) = 46.12793 eV 2 --> A + e( 93 - 94) = 46.12793 eV 2 --> B + e( 95 - 96) = 46.67029 eV 2 --> A + e( 95 - 96) = 46.67029 eV 2 --> B + e( 97 - 98) = 46.76290 eV 2 --> A + e( 97 - 98) = 46.76290 eV 2 --> B + e( 99 -100) = 48.68440 eV 2 --> A + e( 99 -100) = 48.68440 eV 2 --> B + e(101 -102) = 49.85509 eV 2 --> A + e(101 -102) = 49.85509 eV 2 --> B + e(103 -104) = 50.17243 eV 2 --> A + e(103 -104) = 50.17243 eV 2 --> B + e(105 -106) = 54.28591 eV 2 --> A + e(105 -106) = 54.28591 eV 2 --> B + e(107 -108) = 54.43860 eV 2 --> A + e(107 -108) = 54.43860 eV 2 --> B + e(109 -110) = 54.59367 eV 2 --> A + e(109 -110) = 54.59367 eV 2 --> B + e(111 -112) = 55.24492 eV 2 --> A + e(111 -112) = 55.24492 eV 2 --> B + e(113 -114) = 55.53811 eV 2 --> A + e(113 -114) = 55.53811 eV 2 --> B + e(115 -116) = 55.83079 eV 2 --> A + e(115 -116) = 55.83079 eV 2 --> B + e(117 -118) = 56.15001 eV 2 --> A + e(117 -118) = 56.15001 eV 2 --> B + e(119 -120) = 56.34106 eV 2 --> A + e(119 -120) = 56.34106 eV 2 --> B + e(121 -122) = 56.34263 eV 2 --> A + e(121 -122) = 56.34263 eV 2 --> B + e(123 -124) = 57.83274 eV 2 --> A + e(123 -124) = 57.83274 eV 2 --> B + e(125 -126) = 58.08391 eV 2 --> A + e(125 -126) = 58.08391 eV 2 --> B + e(127 -128) = 59.24795 eV 2 --> A + e(127 -128) = 59.24795 eV 2 --> B + e(129 -130) = 59.32847 eV 2 --> A + e(129 -130) = 59.32847 eV 2 --> B + e(131 -132) = 61.96772 eV 2 --> A + e(131 -132) = 61.96772 eV 2 --> B + e(133 -134) = 62.06725 eV 2 --> A + e(133 -134) = 62.06725 eV 2 --> B + e(135 -136) = 63.51998 eV 2 --> A + e(135 -136) = 63.51998 eV 2 --> B + e(137 -138) = 64.26144 eV 2 --> A + e(137 -138) = 64.26144 eV 2 --> B + e(139 -140) = 65.31139 eV 2 --> A + e(139 -140) = 65.31139 eV 2 --> B + e(141 -142) = 66.66394 eV 2 --> A + e(141 -142) = 66.66394 eV 2 --> B + e(143 -144) = 67.32718 eV 2 --> A + e(143 -144) = 67.32718 eV 2 --> B + e(145 -146) = 68.55553 eV 2 --> A + e(145 -146) = 68.55553 eV 2 --> B + e(147 -148) = 68.81571 eV 2 --> A + e(147 -148) = 68.81571 eV 2 --> B + e(149 -150) = 68.83323 eV 2 --> A + e(149 -150) = 68.83323 eV 2 --> B + e(151 -152) = 68.94570 eV 2 --> A + e(151 -152) = 68.94570 eV 2 --> B + e(153 -154) = 69.20439 eV 2 --> A + e(153 -154) = 69.20439 eV 2 --> B + e(155 -156) = 69.81451 eV 2 --> A + e(155 -156) = 69.81451 eV 2 --> B + e(157 -158) = 70.12432 eV 2 --> A + e(157 -158) = 70.12432 eV 2 --> B + e(159 -160) = 70.75242 eV 2 --> A + e(159 -160) = 70.75242 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.06667, 0.50000, -0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.78971 eV 2 --> A + e( 1 - 2) = -5.78971 eV 2 --> B + e( 3 - 4) = -4.17837 eV 2 --> A + e( 3 - 4) = -4.17837 eV 2 --> B + e( 5 - 6) = -3.04933 eV 2 --> A + e( 5 - 6) = -3.04933 eV 2 --> B + e( 7 - 8) = 0.80762 eV 2 --> A + e( 7 - 8) = 0.80762 eV 2 --> B + e( 9 - 10) = 1.87929 eV 2 --> A + e( 9 - 10) = 1.87929 eV 2 --> B + e( 11 - 12) = 4.16201 eV 2 --> A + e( 11 - 12) = 4.16201 eV 2 --> B + e( 13 - 14) = 4.64856 eV 2 --> A + e( 13 - 14) = 4.64856 eV 2 --> B + e( 15 - 16) = 5.22049 eV 2 --> A + e( 15 - 16) = 5.22049 eV 2 --> B + e( 17 - 18) = 5.31557 eV 2 --> A + e( 17 - 18) = 5.31557 eV 2 --> B + e( 19 - 20) = 5.65597 eV 2 --> A + e( 19 - 20) = 5.65597 eV 2 --> B + e( 21 - 22) = 6.28390 eV 2 --> A + e( 21 - 22) = 6.28390 eV 2 --> B + e( 23 - 24) = 8.49286 eV 2 --> A + e( 23 - 24) = 8.49286 eV 2 --> B + e( 25 - 26) = 9.13847 eV 2 --> A + e( 25 - 26) = 9.13847 eV 2 --> B + e( 27 - 28) = 9.58428 eV 2 --> A + e( 27 - 28) = 9.58428 eV 2 --> B + e( 29 - 30) = 9.92514 eV 2 --> A + e( 29 - 30) = 9.92514 eV 2 --> B + e( 31 - 32) = 10.63129 eV 2 --> A + e( 31 - 32) = 10.63129 eV 2 --> B + e( 33 - 34) = 18.04997 eV 2 --> A + e( 33 - 34) = 18.04997 eV 2 --> B + e( 35 - 36) = 21.18800 eV 2 --> A + e( 35 - 36) = 21.18800 eV 2 --> B + e( 37 - 38) = 21.76059 eV 2 --> A + e( 37 - 38) = 21.76059 eV 2 --> B + e( 39 - 40) = 22.72938 eV 2 --> A + e( 39 - 40) = 22.72938 eV 2 --> B + e( 41 - 42) = 23.50721 eV 2 --> A + e( 41 - 42) = 23.50721 eV 2 --> B + e( 43 - 44) = 23.80725 eV 2 --> A + e( 43 - 44) = 23.80725 eV 2 --> B + e( 45 - 46) = 23.83567 eV 2 --> A + e( 45 - 46) = 23.83567 eV 2 --> B + e( 47 - 48) = 24.32986 eV 2 --> A + e( 47 - 48) = 24.32986 eV 2 --> B + e( 49 - 50) = 24.89906 eV 2 --> A + e( 49 - 50) = 24.89906 eV 2 --> B + e( 51 - 52) = 25.02682 eV 2 --> A + e( 51 - 52) = 25.02682 eV 2 --> B + e( 53 - 54) = 25.32082 eV 2 --> A + e( 53 - 54) = 25.32082 eV 2 --> B + e( 55 - 56) = 25.72066 eV 2 --> A + e( 55 - 56) = 25.72066 eV 2 --> B + e( 57 - 58) = 26.16861 eV 2 --> A + e( 57 - 58) = 26.16861 eV 2 --> B + e( 59 - 60) = 26.57338 eV 2 --> A + e( 59 - 60) = 26.57338 eV 2 --> B + e( 61 - 62) = 27.01435 eV 2 --> A + e( 61 - 62) = 27.01435 eV 2 --> B + e( 63 - 64) = 27.33115 eV 2 --> A + e( 63 - 64) = 27.33115 eV 2 --> B + e( 65 - 66) = 32.37893 eV 2 --> A + e( 65 - 66) = 32.37893 eV 2 --> B + e( 67 - 68) = 33.64469 eV 2 --> A + e( 67 - 68) = 33.64469 eV 2 --> B + e( 69 - 70) = 33.73218 eV 2 --> A + e( 69 - 70) = 33.73218 eV 2 --> B + e( 71 - 72) = 33.90391 eV 2 --> A + e( 71 - 72) = 33.90391 eV 2 --> B + e( 73 - 74) = 34.09843 eV 2 --> A + e( 73 - 74) = 34.09843 eV 2 --> B + e( 75 - 76) = 34.84982 eV 2 --> A + e( 75 - 76) = 34.84982 eV 2 --> B + e( 77 - 78) = 35.51412 eV 2 --> A + e( 77 - 78) = 35.51412 eV 2 --> B + e( 79 - 80) = 35.54275 eV 2 --> A + e( 79 - 80) = 35.54275 eV 2 --> B + e( 81 - 82) = 38.04572 eV 2 --> A + e( 81 - 82) = 38.04572 eV 2 --> B + e( 83 - 84) = 38.39505 eV 2 --> A + e( 83 - 84) = 38.39505 eV 2 --> B + e( 85 - 86) = 42.57944 eV 2 --> A + e( 85 - 86) = 42.57944 eV 2 --> B + e( 87 - 88) = 42.93559 eV 2 --> A + e( 87 - 88) = 42.93559 eV 2 --> B + e( 89 - 90) = 44.79260 eV 2 --> A + e( 89 - 90) = 44.79260 eV 2 --> B + e( 91 - 92) = 46.01611 eV 2 --> A + e( 91 - 92) = 46.01611 eV 2 --> B + e( 93 - 94) = 46.14321 eV 2 --> A + e( 93 - 94) = 46.14321 eV 2 --> B + e( 95 - 96) = 46.66704 eV 2 --> A + e( 95 - 96) = 46.66704 eV 2 --> B + e( 97 - 98) = 46.77196 eV 2 --> A + e( 97 - 98) = 46.77196 eV 2 --> B + e( 99 -100) = 48.58332 eV 2 --> A + e( 99 -100) = 48.58332 eV 2 --> B + e(101 -102) = 50.04504 eV 2 --> A + e(101 -102) = 50.04504 eV 2 --> B + e(103 -104) = 50.28114 eV 2 --> A + e(103 -104) = 50.28114 eV 2 --> B + e(105 -106) = 54.18483 eV 2 --> A + e(105 -106) = 54.18483 eV 2 --> B + e(107 -108) = 54.40305 eV 2 --> A + e(107 -108) = 54.40305 eV 2 --> B + e(109 -110) = 54.60400 eV 2 --> A + e(109 -110) = 54.60400 eV 2 --> B + e(111 -112) = 55.19847 eV 2 --> A + e(111 -112) = 55.19847 eV 2 --> B + e(113 -114) = 55.37883 eV 2 --> A + e(113 -114) = 55.37883 eV 2 --> B + e(115 -116) = 55.79200 eV 2 --> A + e(115 -116) = 55.79200 eV 2 --> B + e(117 -118) = 56.28519 eV 2 --> A + e(117 -118) = 56.28519 eV 2 --> B + e(119 -120) = 56.37822 eV 2 --> A + e(119 -120) = 56.37822 eV 2 --> B + e(121 -122) = 56.42200 eV 2 --> A + e(121 -122) = 56.42200 eV 2 --> B + e(123 -124) = 57.73777 eV 2 --> A + e(123 -124) = 57.73777 eV 2 --> B + e(125 -126) = 58.18778 eV 2 --> A + e(125 -126) = 58.18778 eV 2 --> B + e(127 -128) = 59.22837 eV 2 --> A + e(127 -128) = 59.22837 eV 2 --> B + e(129 -130) = 59.28942 eV 2 --> A + e(129 -130) = 59.28942 eV 2 --> B + e(131 -132) = 62.12086 eV 2 --> A + e(131 -132) = 62.12086 eV 2 --> B + e(133 -134) = 62.16441 eV 2 --> A + e(133 -134) = 62.16441 eV 2 --> B + e(135 -136) = 63.27479 eV 2 --> A + e(135 -136) = 63.27479 eV 2 --> B + e(137 -138) = 64.27564 eV 2 --> A + e(137 -138) = 64.27564 eV 2 --> B + e(139 -140) = 65.34988 eV 2 --> A + e(139 -140) = 65.34988 eV 2 --> B + e(141 -142) = 66.71237 eV 2 --> A + e(141 -142) = 66.71237 eV 2 --> B + e(143 -144) = 67.16917 eV 2 --> A + e(143 -144) = 67.16917 eV 2 --> B + e(145 -146) = 68.61063 eV 2 --> A + e(145 -146) = 68.61063 eV 2 --> B + e(147 -148) = 68.74416 eV 2 --> A + e(147 -148) = 68.74416 eV 2 --> B + e(149 -150) = 68.83985 eV 2 --> A + e(149 -150) = 68.83985 eV 2 --> B + e(151 -152) = 68.93385 eV 2 --> A + e(151 -152) = 68.93385 eV 2 --> B + e(153 -154) = 69.11569 eV 2 --> A + e(153 -154) = 69.11569 eV 2 --> B + e(155 -156) = 69.81240 eV 2 --> A + e(155 -156) = 69.81240 eV 2 --> B + e(157 -158) = 70.28748 eV 2 --> A + e(157 -158) = 70.28748 eV 2 --> B + e(159 -160) = 70.80359 eV 2 --> A + e(159 -160) = 70.80359 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07500, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.77915 eV 2 --> A + e( 1 - 2) = -5.77915 eV 2 --> B + e( 3 - 4) = -4.24011 eV 2 --> A + e( 3 - 4) = -4.24011 eV 2 --> B + e( 5 - 6) = -2.97049 eV 2 --> A + e( 5 - 6) = -2.97049 eV 2 --> B + e( 7 - 8) = 0.72747 eV 2 --> A + e( 7 - 8) = 0.72747 eV 2 --> B + e( 9 - 10) = 1.93409 eV 2 --> A + e( 9 - 10) = 1.93409 eV 2 --> B + e( 11 - 12) = 4.10108 eV 2 --> A + e( 11 - 12) = 4.10108 eV 2 --> B + e( 13 - 14) = 4.61294 eV 2 --> A + e( 13 - 14) = 4.61294 eV 2 --> B + e( 15 - 16) = 5.26405 eV 2 --> A + e( 15 - 16) = 5.26405 eV 2 --> B + e( 17 - 18) = 5.29155 eV 2 --> A + e( 17 - 18) = 5.29155 eV 2 --> B + e( 19 - 20) = 5.74364 eV 2 --> A + e( 19 - 20) = 5.74364 eV 2 --> B + e( 21 - 22) = 6.35208 eV 2 --> A + e( 21 - 22) = 6.35208 eV 2 --> B + e( 23 - 24) = 8.42627 eV 2 --> A + e( 23 - 24) = 8.42627 eV 2 --> B + e( 25 - 26) = 9.10624 eV 2 --> A + e( 25 - 26) = 9.10624 eV 2 --> B + e( 27 - 28) = 9.63601 eV 2 --> A + e( 27 - 28) = 9.63601 eV 2 --> B + e( 29 - 30) = 9.85586 eV 2 --> A + e( 29 - 30) = 9.85586 eV 2 --> B + e( 31 - 32) = 10.65032 eV 2 --> A + e( 31 - 32) = 10.65032 eV 2 --> B + e( 33 - 34) = 18.09702 eV 2 --> A + e( 33 - 34) = 18.09702 eV 2 --> B + e( 35 - 36) = 21.18157 eV 2 --> A + e( 35 - 36) = 21.18157 eV 2 --> B + e( 37 - 38) = 21.82263 eV 2 --> A + e( 37 - 38) = 21.82263 eV 2 --> B + e( 39 - 40) = 22.61939 eV 2 --> A + e( 39 - 40) = 22.61939 eV 2 --> B + e( 41 - 42) = 23.42498 eV 2 --> A + e( 41 - 42) = 23.42498 eV 2 --> B + e( 43 - 44) = 23.83817 eV 2 --> A + e( 43 - 44) = 23.83817 eV 2 --> B + e( 45 - 46) = 23.86738 eV 2 --> A + e( 45 - 46) = 23.86738 eV 2 --> B + e( 47 - 48) = 24.34028 eV 2 --> A + e( 47 - 48) = 24.34028 eV 2 --> B + e( 49 - 50) = 24.86465 eV 2 --> A + e( 49 - 50) = 24.86465 eV 2 --> B + e( 51 - 52) = 25.02615 eV 2 --> A + e( 51 - 52) = 25.02615 eV 2 --> B + e( 53 - 54) = 25.28301 eV 2 --> A + e( 53 - 54) = 25.28301 eV 2 --> B + e( 55 - 56) = 25.73714 eV 2 --> A + e( 55 - 56) = 25.73714 eV 2 --> B + e( 57 - 58) = 26.24751 eV 2 --> A + e( 57 - 58) = 26.24751 eV 2 --> B + e( 59 - 60) = 26.68228 eV 2 --> A + e( 59 - 60) = 26.68228 eV 2 --> B + e( 61 - 62) = 26.95429 eV 2 --> A + e( 61 - 62) = 26.95429 eV 2 --> B + e( 63 - 64) = 27.31340 eV 2 --> A + e( 63 - 64) = 27.31340 eV 2 --> B + e( 65 - 66) = 32.29065 eV 2 --> A + e( 65 - 66) = 32.29065 eV 2 --> B + e( 67 - 68) = 33.66241 eV 2 --> A + e( 67 - 68) = 33.66241 eV 2 --> B + e( 69 - 70) = 33.78808 eV 2 --> A + e( 69 - 70) = 33.78808 eV 2 --> B + e( 71 - 72) = 33.80667 eV 2 --> A + e( 71 - 72) = 33.80667 eV 2 --> B + e( 73 - 74) = 34.09264 eV 2 --> A + e( 73 - 74) = 34.09264 eV 2 --> B + e( 75 - 76) = 34.93362 eV 2 --> A + e( 75 - 76) = 34.93362 eV 2 --> B + e( 77 - 78) = 35.53165 eV 2 --> A + e( 77 - 78) = 35.53165 eV 2 --> B + e( 79 - 80) = 35.59368 eV 2 --> A + e( 79 - 80) = 35.59368 eV 2 --> B + e( 81 - 82) = 38.04356 eV 2 --> A + e( 81 - 82) = 38.04356 eV 2 --> B + e( 83 - 84) = 38.43217 eV 2 --> A + e( 83 - 84) = 38.43217 eV 2 --> B + e( 85 - 86) = 42.44557 eV 2 --> A + e( 85 - 86) = 42.44557 eV 2 --> B + e( 87 - 88) = 42.80401 eV 2 --> A + e( 87 - 88) = 42.80401 eV 2 --> B + e( 89 - 90) = 44.89070 eV 2 --> A + e( 89 - 90) = 44.89070 eV 2 --> B + e( 91 - 92) = 46.01436 eV 2 --> A + e( 91 - 92) = 46.01436 eV 2 --> B + e( 93 - 94) = 46.16030 eV 2 --> A + e( 93 - 94) = 46.16030 eV 2 --> B + e( 95 - 96) = 46.66364 eV 2 --> A + e( 95 - 96) = 46.66364 eV 2 --> B + e( 97 - 98) = 46.78121 eV 2 --> A + e( 97 - 98) = 46.78121 eV 2 --> B + e( 99 -100) = 48.48351 eV 2 --> A + e( 99 -100) = 48.48351 eV 2 --> B + e(101 -102) = 50.25017 eV 2 --> A + e(101 -102) = 50.25017 eV 2 --> B + e(103 -104) = 50.38977 eV 2 --> A + e(103 -104) = 50.38977 eV 2 --> B + e(105 -106) = 54.08838 eV 2 --> A + e(105 -106) = 54.08838 eV 2 --> B + e(107 -108) = 54.36369 eV 2 --> A + e(107 -108) = 54.36369 eV 2 --> B + e(109 -110) = 54.61577 eV 2 --> A + e(109 -110) = 54.61577 eV 2 --> B + e(111 -112) = 55.15225 eV 2 --> A + e(111 -112) = 55.15225 eV 2 --> B + e(113 -114) = 55.22268 eV 2 --> A + e(113 -114) = 55.22268 eV 2 --> B + e(115 -116) = 55.75300 eV 2 --> A + e(115 -116) = 55.75300 eV 2 --> B + e(117 -118) = 56.41402 eV 2 --> A + e(117 -118) = 56.41402 eV 2 --> B + e(119 -120) = 56.42449 eV 2 --> A + e(119 -120) = 56.42449 eV 2 --> B + e(121 -122) = 56.50406 eV 2 --> A + e(121 -122) = 56.50406 eV 2 --> B + e(123 -124) = 57.59205 eV 2 --> A + e(123 -124) = 57.59205 eV 2 --> B + e(125 -126) = 58.33926 eV 2 --> A + e(125 -126) = 58.33926 eV 2 --> B + e(127 -128) = 59.20620 eV 2 --> A + e(127 -128) = 59.20620 eV 2 --> B + e(129 -130) = 59.23629 eV 2 --> A + e(129 -130) = 59.23629 eV 2 --> B + e(131 -132) = 62.26545 eV 2 --> A + e(131 -132) = 62.26545 eV 2 --> B + e(133 -134) = 62.29095 eV 2 --> A + e(133 -134) = 62.29095 eV 2 --> B + e(135 -136) = 63.01680 eV 2 --> A + e(135 -136) = 63.01680 eV 2 --> B + e(137 -138) = 64.29175 eV 2 --> A + e(137 -138) = 64.29175 eV 2 --> B + e(139 -140) = 65.38285 eV 2 --> A + e(139 -140) = 65.38285 eV 2 --> B + e(141 -142) = 66.76644 eV 2 --> A + e(141 -142) = 66.76644 eV 2 --> B + e(143 -144) = 67.02069 eV 2 --> A + e(143 -144) = 67.02069 eV 2 --> B + e(145 -146) = 68.66959 eV 2 --> A + e(145 -146) = 68.66959 eV 2 --> B + e(147 -148) = 68.67551 eV 2 --> A + e(147 -148) = 68.67551 eV 2 --> B + e(149 -150) = 68.72794 eV 2 --> A + e(149 -150) = 68.72794 eV 2 --> B + e(151 -152) = 69.01976 eV 2 --> A + e(151 -152) = 69.01976 eV 2 --> B + e(153 -154) = 69.04386 eV 2 --> A + e(153 -154) = 69.04386 eV 2 --> B + e(155 -156) = 69.80564 eV 2 --> A + e(155 -156) = 69.80564 eV 2 --> B + e(157 -158) = 70.42932 eV 2 --> A + e(157 -158) = 70.42932 eV 2 --> B + e(159 -160) = 70.85893 eV 2 --> A + e(159 -160) = 70.85893 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.08333, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.76738 eV 2 --> A + e( 1 - 2) = -5.76738 eV 2 --> B + e( 3 - 4) = -4.30053 eV 2 --> A + e( 3 - 4) = -4.30053 eV 2 --> B + e( 5 - 6) = -2.89075 eV 2 --> A + e( 5 - 6) = -2.89075 eV 2 --> B + e( 7 - 8) = 0.64595 eV 2 --> A + e( 7 - 8) = 0.64595 eV 2 --> B + e( 9 - 10) = 1.98782 eV 2 --> A + e( 9 - 10) = 1.98782 eV 2 --> B + e( 11 - 12) = 4.04079 eV 2 --> A + e( 11 - 12) = 4.04079 eV 2 --> B + e( 13 - 14) = 4.58053 eV 2 --> A + e( 13 - 14) = 4.58053 eV 2 --> B + e( 15 - 16) = 5.21374 eV 2 --> A + e( 15 - 16) = 5.21374 eV 2 --> B + e( 17 - 18) = 5.36319 eV 2 --> A + e( 17 - 18) = 5.36319 eV 2 --> B + e( 19 - 20) = 5.83362 eV 2 --> A + e( 19 - 20) = 5.83362 eV 2 --> B + e( 21 - 22) = 6.42158 eV 2 --> A + e( 21 - 22) = 6.42158 eV 2 --> B + e( 23 - 24) = 8.35831 eV 2 --> A + e( 23 - 24) = 8.35831 eV 2 --> B + e( 25 - 26) = 9.07012 eV 2 --> A + e( 25 - 26) = 9.07012 eV 2 --> B + e( 27 - 28) = 9.68705 eV 2 --> A + e( 27 - 28) = 9.68705 eV 2 --> B + e( 29 - 30) = 9.78384 eV 2 --> A + e( 29 - 30) = 9.78384 eV 2 --> B + e( 31 - 32) = 10.66771 eV 2 --> A + e( 31 - 32) = 10.66771 eV 2 --> B + e( 33 - 34) = 18.14947 eV 2 --> A + e( 33 - 34) = 18.14947 eV 2 --> B + e( 35 - 36) = 21.17874 eV 2 --> A + e( 35 - 36) = 21.17874 eV 2 --> B + e( 37 - 38) = 21.88716 eV 2 --> A + e( 37 - 38) = 21.88716 eV 2 --> B + e( 39 - 40) = 22.50622 eV 2 --> A + e( 39 - 40) = 22.50622 eV 2 --> B + e( 41 - 42) = 23.34174 eV 2 --> A + e( 41 - 42) = 23.34174 eV 2 --> B + e( 43 - 44) = 23.87278 eV 2 --> A + e( 43 - 44) = 23.87278 eV 2 --> B + e( 45 - 46) = 23.89634 eV 2 --> A + e( 45 - 46) = 23.89634 eV 2 --> B + e( 47 - 48) = 24.34729 eV 2 --> A + e( 47 - 48) = 24.34729 eV 2 --> B + e( 49 - 50) = 24.82620 eV 2 --> A + e( 49 - 50) = 24.82620 eV 2 --> B + e( 51 - 52) = 25.02420 eV 2 --> A + e( 51 - 52) = 25.02420 eV 2 --> B + e( 53 - 54) = 25.25052 eV 2 --> A + e( 53 - 54) = 25.25052 eV 2 --> B + e( 55 - 56) = 25.75665 eV 2 --> A + e( 55 - 56) = 25.75665 eV 2 --> B + e( 57 - 58) = 26.33035 eV 2 --> A + e( 57 - 58) = 26.33035 eV 2 --> B + e( 59 - 60) = 26.79188 eV 2 --> A + e( 59 - 60) = 26.79188 eV 2 --> B + e( 61 - 62) = 26.89020 eV 2 --> A + e( 61 - 62) = 26.89020 eV 2 --> B + e( 63 - 64) = 27.29231 eV 2 --> A + e( 63 - 64) = 27.29231 eV 2 --> B + e( 65 - 66) = 32.20328 eV 2 --> A + e( 65 - 66) = 32.20328 eV 2 --> B + e( 67 - 68) = 33.67128 eV 2 --> A + e( 67 - 68) = 33.67128 eV 2 --> B + e( 69 - 70) = 33.68242 eV 2 --> A + e( 69 - 70) = 33.68242 eV 2 --> B + e( 71 - 72) = 33.88156 eV 2 --> A + e( 71 - 72) = 33.88156 eV 2 --> B + e( 73 - 74) = 34.09063 eV 2 --> A + e( 73 - 74) = 34.09063 eV 2 --> B + e( 75 - 76) = 35.01971 eV 2 --> A + e( 75 - 76) = 35.01971 eV 2 --> B + e( 77 - 78) = 35.51974 eV 2 --> A + e( 77 - 78) = 35.51974 eV 2 --> B + e( 79 - 80) = 35.67010 eV 2 --> A + e( 79 - 80) = 35.67010 eV 2 --> B + e( 81 - 82) = 38.04490 eV 2 --> A + e( 81 - 82) = 38.04490 eV 2 --> B + e( 83 - 84) = 38.47124 eV 2 --> A + e( 83 - 84) = 38.47124 eV 2 --> B + e( 85 - 86) = 42.30295 eV 2 --> A + e( 85 - 86) = 42.30295 eV 2 --> B + e( 87 - 88) = 42.67102 eV 2 --> A + e( 87 - 88) = 42.67102 eV 2 --> B + e( 89 - 90) = 44.98645 eV 2 --> A + e( 89 - 90) = 44.98645 eV 2 --> B + e( 91 - 92) = 46.01619 eV 2 --> A + e( 91 - 92) = 46.01619 eV 2 --> B + e( 93 - 94) = 46.17805 eV 2 --> A + e( 93 - 94) = 46.17805 eV 2 --> B + e( 95 - 96) = 46.66021 eV 2 --> A + e( 95 - 96) = 46.66021 eV 2 --> B + e( 97 - 98) = 46.79057 eV 2 --> A + e( 97 - 98) = 46.79057 eV 2 --> B + e( 99 -100) = 48.38486 eV 2 --> A + e( 99 -100) = 48.38486 eV 2 --> B + e(101 -102) = 50.46835 eV 2 --> A + e(101 -102) = 50.46835 eV 2 --> B + e(103 -104) = 50.49827 eV 2 --> A + e(103 -104) = 50.49827 eV 2 --> B + e(105 -106) = 53.99683 eV 2 --> A + e(105 -106) = 53.99683 eV 2 --> B + e(107 -108) = 54.31860 eV 2 --> A + e(107 -108) = 54.31860 eV 2 --> B + e(109 -110) = 54.62889 eV 2 --> A + e(109 -110) = 54.62889 eV 2 --> B + e(111 -112) = 55.06972 eV 2 --> A + e(111 -112) = 55.06972 eV 2 --> B + e(113 -114) = 55.10763 eV 2 --> A + e(113 -114) = 55.10763 eV 2 --> B + e(115 -116) = 55.71378 eV 2 --> A + e(115 -116) = 55.71378 eV 2 --> B + e(117 -118) = 56.45017 eV 2 --> A + e(117 -118) = 56.45017 eV 2 --> B + e(119 -120) = 56.56654 eV 2 --> A + e(119 -120) = 56.56654 eV 2 --> B + e(121 -122) = 56.58703 eV 2 --> A + e(121 -122) = 56.58703 eV 2 --> B + e(123 -124) = 57.43840 eV 2 --> A + e(123 -124) = 57.43840 eV 2 --> B + e(125 -126) = 58.49517 eV 2 --> A + e(125 -126) = 58.49517 eV 2 --> B + e(127 -128) = 59.17206 eV 2 --> A + e(127 -128) = 59.17206 eV 2 --> B + e(129 -130) = 59.18252 eV 2 --> A + e(129 -130) = 59.18252 eV 2 --> B + e(131 -132) = 62.37023 eV 2 --> A + e(131 -132) = 62.37023 eV 2 --> B + e(133 -134) = 62.47500 eV 2 --> A + e(133 -134) = 62.47500 eV 2 --> B + e(135 -136) = 62.74836 eV 2 --> A + e(135 -136) = 62.74836 eV 2 --> B + e(137 -138) = 64.31044 eV 2 --> A + e(137 -138) = 64.31044 eV 2 --> B + e(139 -140) = 65.41254 eV 2 --> A + e(139 -140) = 65.41254 eV 2 --> B + e(141 -142) = 66.82570 eV 2 --> A + e(141 -142) = 66.82570 eV 2 --> B + e(143 -144) = 66.88057 eV 2 --> A + e(143 -144) = 66.88057 eV 2 --> B + e(145 -146) = 68.61092 eV 2 --> A + e(145 -146) = 68.61092 eV 2 --> B + e(147 -148) = 68.61206 eV 2 --> A + e(147 -148) = 68.61206 eV 2 --> B + e(149 -150) = 68.73186 eV 2 --> A + e(149 -150) = 68.73186 eV 2 --> B + e(151 -152) = 68.91753 eV 2 --> A + e(151 -152) = 68.91753 eV 2 --> B + e(153 -154) = 69.16261 eV 2 --> A + e(153 -154) = 69.16261 eV 2 --> B + e(155 -156) = 69.79409 eV 2 --> A + e(155 -156) = 69.79409 eV 2 --> B + e(157 -158) = 70.54761 eV 2 --> A + e(157 -158) = 70.54761 eV 2 --> B + e(159 -160) = 70.91598 eV 2 --> A + e(159 -160) = 70.91598 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.09167, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.75449 eV 2 --> A + e( 1 - 2) = -5.75449 eV 2 --> B + e( 3 - 4) = -4.36008 eV 2 --> A + e( 3 - 4) = -4.36008 eV 2 --> B + e( 5 - 6) = -2.81016 eV 2 --> A + e( 5 - 6) = -2.81016 eV 2 --> B + e( 7 - 8) = 0.56314 eV 2 --> A + e( 7 - 8) = 0.56314 eV 2 --> B + e( 9 - 10) = 2.04057 eV 2 --> A + e( 9 - 10) = 2.04057 eV 2 --> B + e( 11 - 12) = 3.98116 eV 2 --> A + e( 11 - 12) = 3.98116 eV 2 --> B + e( 13 - 14) = 4.55126 eV 2 --> A + e( 13 - 14) = 4.55126 eV 2 --> B + e( 15 - 16) = 5.16467 eV 2 --> A + e( 15 - 16) = 5.16467 eV 2 --> B + e( 17 - 18) = 5.43522 eV 2 --> A + e( 17 - 18) = 5.43522 eV 2 --> B + e( 19 - 20) = 5.92578 eV 2 --> A + e( 19 - 20) = 5.92578 eV 2 --> B + e( 21 - 22) = 6.49114 eV 2 --> A + e( 21 - 22) = 6.49114 eV 2 --> B + e( 23 - 24) = 8.28891 eV 2 --> A + e( 23 - 24) = 8.28891 eV 2 --> B + e( 25 - 26) = 9.03070 eV 2 --> A + e( 25 - 26) = 9.03070 eV 2 --> B + e( 27 - 28) = 9.70914 eV 2 --> A + e( 27 - 28) = 9.70914 eV 2 --> B + e( 29 - 30) = 9.73669 eV 2 --> A + e( 29 - 30) = 9.73669 eV 2 --> B + e( 31 - 32) = 10.68123 eV 2 --> A + e( 31 - 32) = 10.68123 eV 2 --> B + e( 33 - 34) = 18.20595 eV 2 --> A + e( 33 - 34) = 18.20595 eV 2 --> B + e( 35 - 36) = 21.17949 eV 2 --> A + e( 35 - 36) = 21.17949 eV 2 --> B + e( 37 - 38) = 21.95405 eV 2 --> A + e( 37 - 38) = 21.95405 eV 2 --> B + e( 39 - 40) = 22.38974 eV 2 --> A + e( 39 - 40) = 22.38974 eV 2 --> B + e( 41 - 42) = 23.25781 eV 2 --> A + e( 41 - 42) = 23.25781 eV 2 --> B + e( 43 - 44) = 23.91011 eV 2 --> A + e( 43 - 44) = 23.91011 eV 2 --> B + e( 45 - 46) = 23.92285 eV 2 --> A + e( 45 - 46) = 23.92285 eV 2 --> B + e( 47 - 48) = 24.35133 eV 2 --> A + e( 47 - 48) = 24.35133 eV 2 --> B + e( 49 - 50) = 24.78368 eV 2 --> A + e( 49 - 50) = 24.78368 eV 2 --> B + e( 51 - 52) = 25.02224 eV 2 --> A + e( 51 - 52) = 25.02224 eV 2 --> B + e( 53 - 54) = 25.22025 eV 2 --> A + e( 53 - 54) = 25.22025 eV 2 --> B + e( 55 - 56) = 25.77887 eV 2 --> A + e( 55 - 56) = 25.77887 eV 2 --> B + e( 57 - 58) = 26.41652 eV 2 --> A + e( 57 - 58) = 26.41652 eV 2 --> B + e( 59 - 60) = 26.82226 eV 2 --> A + e( 59 - 60) = 26.82226 eV 2 --> B + e( 61 - 62) = 26.90157 eV 2 --> A + e( 61 - 62) = 26.90157 eV 2 --> B + e( 63 - 64) = 27.26813 eV 2 --> A + e( 63 - 64) = 27.26813 eV 2 --> B + e( 65 - 66) = 32.11719 eV 2 --> A + e( 65 - 66) = 32.11719 eV 2 --> B + e( 67 - 68) = 33.55368 eV 2 --> A + e( 67 - 68) = 33.55368 eV 2 --> B + e( 69 - 70) = 33.70234 eV 2 --> A + e( 69 - 70) = 33.70234 eV 2 --> B + e( 71 - 72) = 33.95280 eV 2 --> A + e( 71 - 72) = 33.95280 eV 2 --> B + e( 73 - 74) = 34.09179 eV 2 --> A + e( 73 - 74) = 34.09179 eV 2 --> B + e( 75 - 76) = 35.10757 eV 2 --> A + e( 75 - 76) = 35.10757 eV 2 --> B + e( 77 - 78) = 35.50479 eV 2 --> A + e( 77 - 78) = 35.50479 eV 2 --> B + e( 79 - 80) = 35.74327 eV 2 --> A + e( 79 - 80) = 35.74327 eV 2 --> B + e( 81 - 82) = 38.05002 eV 2 --> A + e( 81 - 82) = 38.05002 eV 2 --> B + e( 83 - 84) = 38.51242 eV 2 --> A + e( 83 - 84) = 38.51242 eV 2 --> B + e( 85 - 86) = 42.15311 eV 2 --> A + e( 85 - 86) = 42.15311 eV 2 --> B + e( 87 - 88) = 42.53673 eV 2 --> A + e( 87 - 88) = 42.53673 eV 2 --> B + e( 89 - 90) = 45.07981 eV 2 --> A + e( 89 - 90) = 45.07981 eV 2 --> B + e( 91 - 92) = 46.02175 eV 2 --> A + e( 91 - 92) = 46.02175 eV 2 --> B + e( 93 - 94) = 46.19747 eV 2 --> A + e( 93 - 94) = 46.19747 eV 2 --> B + e( 95 - 96) = 46.65662 eV 2 --> A + e( 95 - 96) = 46.65662 eV 2 --> B + e( 97 - 98) = 46.79927 eV 2 --> A + e( 97 - 98) = 46.79927 eV 2 --> B + e( 99 -100) = 48.28743 eV 2 --> A + e( 99 -100) = 48.28743 eV 2 --> B + e(101 -102) = 50.60657 eV 2 --> A + e(101 -102) = 50.60657 eV 2 --> B + e(103 -104) = 50.69784 eV 2 --> A + e(103 -104) = 50.69784 eV 2 --> B + e(105 -106) = 53.90953 eV 2 --> A + e(105 -106) = 53.90953 eV 2 --> B + e(107 -108) = 54.27043 eV 2 --> A + e(107 -108) = 54.27043 eV 2 --> B + e(109 -110) = 54.64346 eV 2 --> A + e(109 -110) = 54.64346 eV 2 --> B + e(111 -112) = 54.92002 eV 2 --> A + e(111 -112) = 54.92002 eV 2 --> B + e(113 -114) = 55.06543 eV 2 --> A + e(113 -114) = 55.06543 eV 2 --> B + e(115 -116) = 55.67437 eV 2 --> A + e(115 -116) = 55.67437 eV 2 --> B + e(117 -118) = 56.48678 eV 2 --> A + e(117 -118) = 56.48678 eV 2 --> B + e(119 -120) = 56.67032 eV 2 --> A + e(119 -120) = 56.67032 eV 2 --> B + e(121 -122) = 56.71048 eV 2 --> A + e(121 -122) = 56.71048 eV 2 --> B + e(123 -124) = 57.28402 eV 2 --> A + e(123 -124) = 57.28402 eV 2 --> B + e(125 -126) = 58.64773 eV 2 --> A + e(125 -126) = 58.64773 eV 2 --> B + e(127 -128) = 59.09924 eV 2 --> A + e(127 -128) = 59.09924 eV 2 --> B + e(129 -130) = 59.15378 eV 2 --> A + e(129 -130) = 59.15378 eV 2 --> B + e(131 -132) = 62.46856 eV 2 --> A + e(131 -132) = 62.46856 eV 2 --> B + e(133 -134) = 62.47881 eV 2 --> A + e(133 -134) = 62.47881 eV 2 --> B + e(135 -136) = 62.67046 eV 2 --> A + e(135 -136) = 62.67046 eV 2 --> B + e(137 -138) = 64.32972 eV 2 --> A + e(137 -138) = 64.32972 eV 2 --> B + e(139 -140) = 65.44014 eV 2 --> A + e(139 -140) = 65.44014 eV 2 --> B + e(141 -142) = 66.74767 eV 2 --> A + e(141 -142) = 66.74767 eV 2 --> B + e(143 -144) = 66.88986 eV 2 --> A + e(143 -144) = 66.88986 eV 2 --> B + e(145 -146) = 68.49379 eV 2 --> A + e(145 -146) = 68.49379 eV 2 --> B + e(147 -148) = 68.55140 eV 2 --> A + e(147 -148) = 68.55140 eV 2 --> B + e(149 -150) = 68.79588 eV 2 --> A + e(149 -150) = 68.79588 eV 2 --> B + e(151 -152) = 68.80896 eV 2 --> A + e(151 -152) = 68.80896 eV 2 --> B + e(153 -154) = 69.28940 eV 2 --> A + e(153 -154) = 69.28940 eV 2 --> B + e(155 -156) = 69.77642 eV 2 --> A + e(155 -156) = 69.77642 eV 2 --> B + e(157 -158) = 70.64018 eV 2 --> A + e(157 -158) = 70.64018 eV 2 --> B + e(159 -160) = 70.97281 eV 2 --> A + e(159 -160) = 70.97281 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.74022 eV 2 --> A + e( 1 - 2) = -5.74022 eV 2 --> B + e( 3 - 4) = -4.41851 eV 2 --> A + e( 3 - 4) = -4.41851 eV 2 --> B + e( 5 - 6) = -2.72871 eV 2 --> A + e( 5 - 6) = -2.72871 eV 2 --> B + e( 7 - 8) = 0.47910 eV 2 --> A + e( 7 - 8) = 0.47910 eV 2 --> B + e( 9 - 10) = 2.09242 eV 2 --> A + e( 9 - 10) = 2.09242 eV 2 --> B + e( 11 - 12) = 3.92218 eV 2 --> A + e( 11 - 12) = 3.92218 eV 2 --> B + e( 13 - 14) = 4.52509 eV 2 --> A + e( 13 - 14) = 4.52509 eV 2 --> B + e( 15 - 16) = 5.11687 eV 2 --> A + e( 15 - 16) = 5.11687 eV 2 --> B + e( 17 - 18) = 5.50771 eV 2 --> A + e( 17 - 18) = 5.50771 eV 2 --> B + e( 19 - 20) = 6.01998 eV 2 --> A + e( 19 - 20) = 6.01998 eV 2 --> B + e( 21 - 22) = 6.56135 eV 2 --> A + e( 21 - 22) = 6.56135 eV 2 --> B + e( 23 - 24) = 8.21880 eV 2 --> A + e( 23 - 24) = 8.21880 eV 2 --> B + e( 25 - 26) = 8.98887 eV 2 --> A + e( 25 - 26) = 8.98887 eV 2 --> B + e( 27 - 28) = 9.63183 eV 2 --> A + e( 27 - 28) = 9.63183 eV 2 --> B + e( 29 - 30) = 9.78681 eV 2 --> A + e( 29 - 30) = 9.78681 eV 2 --> B + e( 31 - 32) = 10.69209 eV 2 --> A + e( 31 - 32) = 10.69209 eV 2 --> B + e( 33 - 34) = 18.26771 eV 2 --> A + e( 33 - 34) = 18.26771 eV 2 --> B + e( 35 - 36) = 21.18380 eV 2 --> A + e( 35 - 36) = 21.18380 eV 2 --> B + e( 37 - 38) = 22.02318 eV 2 --> A + e( 37 - 38) = 22.02318 eV 2 --> B + e( 39 - 40) = 22.27060 eV 2 --> A + e( 39 - 40) = 22.27060 eV 2 --> B + e( 41 - 42) = 23.17353 eV 2 --> A + e( 41 - 42) = 23.17353 eV 2 --> B + e( 43 - 44) = 23.94720 eV 2 --> A + e( 43 - 44) = 23.94720 eV 2 --> B + e( 45 - 46) = 23.95115 eV 2 --> A + e( 45 - 46) = 23.95115 eV 2 --> B + e( 47 - 48) = 24.35284 eV 2 --> A + e( 47 - 48) = 24.35284 eV 2 --> B + e( 49 - 50) = 24.73869 eV 2 --> A + e( 49 - 50) = 24.73869 eV 2 --> B + e( 51 - 52) = 25.02142 eV 2 --> A + e( 51 - 52) = 25.02142 eV 2 --> B + e( 53 - 54) = 25.19328 eV 2 --> A + e( 53 - 54) = 25.19328 eV 2 --> B + e( 55 - 56) = 25.80356 eV 2 --> A + e( 55 - 56) = 25.80356 eV 2 --> B + e( 57 - 58) = 26.50545 eV 2 --> A + e( 57 - 58) = 26.50545 eV 2 --> B + e( 59 - 60) = 26.75078 eV 2 --> A + e( 59 - 60) = 26.75078 eV 2 --> B + e( 61 - 62) = 27.01066 eV 2 --> A + e( 61 - 62) = 27.01066 eV 2 --> B + e( 63 - 64) = 27.24111 eV 2 --> A + e( 63 - 64) = 27.24111 eV 2 --> B + e( 65 - 66) = 32.03277 eV 2 --> A + e( 65 - 66) = 32.03277 eV 2 --> B + e( 67 - 68) = 33.43545 eV 2 --> A + e( 67 - 68) = 33.43545 eV 2 --> B + e( 69 - 70) = 33.72453 eV 2 --> A + e( 69 - 70) = 33.72453 eV 2 --> B + e( 71 - 72) = 34.02239 eV 2 --> A + e( 71 - 72) = 34.02239 eV 2 --> B + e( 73 - 74) = 34.09574 eV 2 --> A + e( 73 - 74) = 34.09574 eV 2 --> B + e( 75 - 76) = 35.19663 eV 2 --> A + e( 75 - 76) = 35.19663 eV 2 --> B + e( 77 - 78) = 35.48968 eV 2 --> A + e( 77 - 78) = 35.48968 eV 2 --> B + e( 79 - 80) = 35.81307 eV 2 --> A + e( 79 - 80) = 35.81307 eV 2 --> B + e( 81 - 82) = 38.05923 eV 2 --> A + e( 81 - 82) = 38.05923 eV 2 --> B + e( 83 - 84) = 38.55589 eV 2 --> A + e( 83 - 84) = 38.55589 eV 2 --> B + e( 85 - 86) = 41.99754 eV 2 --> A + e( 85 - 86) = 41.99754 eV 2 --> B + e( 87 - 88) = 42.40124 eV 2 --> A + e( 87 - 88) = 42.40124 eV 2 --> B + e( 89 - 90) = 45.17073 eV 2 --> A + e( 89 - 90) = 45.17073 eV 2 --> B + e( 91 - 92) = 46.03130 eV 2 --> A + e( 91 - 92) = 46.03130 eV 2 --> B + e( 93 - 94) = 46.21940 eV 2 --> A + e( 93 - 94) = 46.21940 eV 2 --> B + e( 95 - 96) = 46.65272 eV 2 --> A + e( 95 - 96) = 46.65272 eV 2 --> B + e( 97 - 98) = 46.80746 eV 2 --> A + e( 97 - 98) = 46.80746 eV 2 --> B + e( 99 -100) = 48.19129 eV 2 --> A + e( 99 -100) = 48.19129 eV 2 --> B + e(101 -102) = 50.71461 eV 2 --> A + e(101 -102) = 50.71461 eV 2 --> B + e(103 -104) = 50.93775 eV 2 --> A + e(103 -104) = 50.93775 eV 2 --> B + e(105 -106) = 53.82718 eV 2 --> A + e(105 -106) = 53.82718 eV 2 --> B + e(107 -108) = 54.22177 eV 2 --> A + e(107 -108) = 54.22177 eV 2 --> B + e(109 -110) = 54.65983 eV 2 --> A + e(109 -110) = 54.65983 eV 2 --> B + e(111 -112) = 54.77358 eV 2 --> A + e(111 -112) = 54.77358 eV 2 --> B + e(113 -114) = 55.02622 eV 2 --> A + e(113 -114) = 55.02622 eV 2 --> B + e(115 -116) = 55.63478 eV 2 --> A + e(115 -116) = 55.63478 eV 2 --> B + e(117 -118) = 56.52399 eV 2 --> A + e(117 -118) = 56.52399 eV 2 --> B + e(119 -120) = 56.75399 eV 2 --> A + e(119 -120) = 56.75399 eV 2 --> B + e(121 -122) = 56.85570 eV 2 --> A + e(121 -122) = 56.85570 eV 2 --> B + e(123 -124) = 57.13112 eV 2 --> A + e(123 -124) = 57.13112 eV 2 --> B + e(125 -126) = 58.79398 eV 2 --> A + e(125 -126) = 58.79398 eV 2 --> B + e(127 -128) = 59.01990 eV 2 --> A + e(127 -128) = 59.01990 eV 2 --> B + e(129 -130) = 59.12382 eV 2 --> A + e(129 -130) = 59.12382 eV 2 --> B + e(131 -132) = 62.17986 eV 2 --> A + e(131 -132) = 62.17986 eV 2 --> B + e(133 -134) = 62.59141 eV 2 --> A + e(133 -134) = 62.59141 eV 2 --> B + e(135 -136) = 62.87523 eV 2 --> A + e(135 -136) = 62.87523 eV 2 --> B + e(137 -138) = 64.35155 eV 2 --> A + e(137 -138) = 64.35155 eV 2 --> B + e(139 -140) = 65.46669 eV 2 --> A + e(139 -140) = 65.46669 eV 2 --> B + e(141 -142) = 66.62167 eV 2 --> A + e(141 -142) = 66.62167 eV 2 --> B + e(143 -144) = 66.95894 eV 2 --> A + e(143 -144) = 66.95894 eV 2 --> B + e(145 -146) = 68.37431 eV 2 --> A + e(145 -146) = 68.37431 eV 2 --> B + e(147 -148) = 68.49784 eV 2 --> A + e(147 -148) = 68.49784 eV 2 --> B + e(149 -150) = 68.69402 eV 2 --> A + e(149 -150) = 68.69402 eV 2 --> B + e(151 -152) = 68.85987 eV 2 --> A + e(151 -152) = 68.85987 eV 2 --> B + e(153 -154) = 69.42382 eV 2 --> A + e(153 -154) = 69.42382 eV 2 --> B + e(155 -156) = 69.75346 eV 2 --> A + e(155 -156) = 69.75346 eV 2 --> B + e(157 -158) = 70.70598 eV 2 --> A + e(157 -158) = 70.70598 eV 2 --> B + e(159 -160) = 71.02790 eV 2 --> A + e(159 -160) = 71.02790 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10833, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.72471 eV 2 --> A + e( 1 - 2) = -5.72471 eV 2 --> B + e( 3 - 4) = -4.47582 eV 2 --> A + e( 3 - 4) = -4.47582 eV 2 --> B + e( 5 - 6) = -2.64643 eV 2 --> A + e( 5 - 6) = -2.64643 eV 2 --> B + e( 7 - 8) = 0.39392 eV 2 --> A + e( 7 - 8) = 0.39392 eV 2 --> B + e( 9 - 10) = 2.14347 eV 2 --> A + e( 9 - 10) = 2.14347 eV 2 --> B + e( 11 - 12) = 3.86395 eV 2 --> A + e( 11 - 12) = 3.86395 eV 2 --> B + e( 13 - 14) = 4.50195 eV 2 --> A + e( 13 - 14) = 4.50195 eV 2 --> B + e( 15 - 16) = 5.07042 eV 2 --> A + e( 15 - 16) = 5.07042 eV 2 --> B + e( 17 - 18) = 5.58065 eV 2 --> A + e( 17 - 18) = 5.58065 eV 2 --> B + e( 19 - 20) = 6.11609 eV 2 --> A + e( 19 - 20) = 6.11609 eV 2 --> B + e( 21 - 22) = 6.63215 eV 2 --> A + e( 21 - 22) = 6.63215 eV 2 --> B + e( 23 - 24) = 8.14713 eV 2 --> A + e( 23 - 24) = 8.14713 eV 2 --> B + e( 25 - 26) = 8.94405 eV 2 --> A + e( 25 - 26) = 8.94405 eV 2 --> B + e( 27 - 28) = 9.55235 eV 2 --> A + e( 27 - 28) = 9.55235 eV 2 --> B + e( 29 - 30) = 9.83609 eV 2 --> A + e( 29 - 30) = 9.83609 eV 2 --> B + e( 31 - 32) = 10.70035 eV 2 --> A + e( 31 - 32) = 10.70035 eV 2 --> B + e( 33 - 34) = 18.33405 eV 2 --> A + e( 33 - 34) = 18.33405 eV 2 --> B + e( 35 - 36) = 21.19204 eV 2 --> A + e( 35 - 36) = 21.19204 eV 2 --> B + e( 37 - 38) = 22.09441 eV 2 --> A + e( 37 - 38) = 22.09441 eV 2 --> B + e( 39 - 40) = 22.14916 eV 2 --> A + e( 39 - 40) = 22.14916 eV 2 --> B + e( 41 - 42) = 23.08914 eV 2 --> A + e( 41 - 42) = 23.08914 eV 2 --> B + e( 43 - 44) = 23.97041 eV 2 --> A + e( 43 - 44) = 23.97041 eV 2 --> B + e( 45 - 46) = 23.99434 eV 2 --> A + e( 45 - 46) = 23.99434 eV 2 --> B + e( 47 - 48) = 24.35220 eV 2 --> A + e( 47 - 48) = 24.35220 eV 2 --> B + e( 49 - 50) = 24.68979 eV 2 --> A + e( 49 - 50) = 24.68979 eV 2 --> B + e( 51 - 52) = 25.02044 eV 2 --> A + e( 51 - 52) = 25.02044 eV 2 --> B + e( 53 - 54) = 25.16931 eV 2 --> A + e( 53 - 54) = 25.16931 eV 2 --> B + e( 55 - 56) = 25.83047 eV 2 --> A + e( 55 - 56) = 25.83047 eV 2 --> B + e( 57 - 58) = 26.59657 eV 2 --> A + e( 57 - 58) = 26.59657 eV 2 --> B + e( 59 - 60) = 26.67604 eV 2 --> A + e( 59 - 60) = 26.67604 eV 2 --> B + e( 61 - 62) = 27.11908 eV 2 --> A + e( 61 - 62) = 27.11908 eV 2 --> B + e( 63 - 64) = 27.21163 eV 2 --> A + e( 63 - 64) = 27.21163 eV 2 --> B + e( 65 - 66) = 31.95170 eV 2 --> A + e( 65 - 66) = 31.95170 eV 2 --> B + e( 67 - 68) = 33.31679 eV 2 --> A + e( 67 - 68) = 33.31679 eV 2 --> B + e( 69 - 70) = 33.74570 eV 2 --> A + e( 69 - 70) = 33.74570 eV 2 --> B + e( 71 - 72) = 34.09030 eV 2 --> A + e( 71 - 72) = 34.09030 eV 2 --> B + e( 73 - 74) = 34.10199 eV 2 --> A + e( 73 - 74) = 34.10199 eV 2 --> B + e( 75 - 76) = 35.28684 eV 2 --> A + e( 75 - 76) = 35.28684 eV 2 --> B + e( 77 - 78) = 35.47327 eV 2 --> A + e( 77 - 78) = 35.47327 eV 2 --> B + e( 79 - 80) = 35.87940 eV 2 --> A + e( 79 - 80) = 35.87940 eV 2 --> B + e( 81 - 82) = 38.07284 eV 2 --> A + e( 81 - 82) = 38.07284 eV 2 --> B + e( 83 - 84) = 38.60319 eV 2 --> A + e( 83 - 84) = 38.60319 eV 2 --> B + e( 85 - 86) = 41.83748 eV 2 --> A + e( 85 - 86) = 41.83748 eV 2 --> B + e( 87 - 88) = 42.26470 eV 2 --> A + e( 87 - 88) = 42.26470 eV 2 --> B + e( 89 - 90) = 45.25917 eV 2 --> A + e( 89 - 90) = 45.25917 eV 2 --> B + e( 91 - 92) = 46.04456 eV 2 --> A + e( 91 - 92) = 46.04456 eV 2 --> B + e( 93 - 94) = 46.24274 eV 2 --> A + e( 93 - 94) = 46.24274 eV 2 --> B + e( 95 - 96) = 46.64842 eV 2 --> A + e( 95 - 96) = 46.64842 eV 2 --> B + e( 97 - 98) = 46.81495 eV 2 --> A + e( 97 - 98) = 46.81495 eV 2 --> B + e( 99 -100) = 48.09649 eV 2 --> A + e( 99 -100) = 48.09649 eV 2 --> B + e(101 -102) = 50.82253 eV 2 --> A + e(101 -102) = 50.82253 eV 2 --> B + e(103 -104) = 51.18635 eV 2 --> A + e(103 -104) = 51.18635 eV 2 --> B + e(105 -106) = 53.75002 eV 2 --> A + e(105 -106) = 53.75002 eV 2 --> B + e(107 -108) = 54.17070 eV 2 --> A + e(107 -108) = 54.17070 eV 2 --> B + e(109 -110) = 54.63042 eV 2 --> A + e(109 -110) = 54.63042 eV 2 --> B + e(111 -112) = 54.67785 eV 2 --> A + e(111 -112) = 54.67785 eV 2 --> B + e(113 -114) = 54.99154 eV 2 --> A + e(113 -114) = 54.99154 eV 2 --> B + e(115 -116) = 55.59507 eV 2 --> A + e(115 -116) = 55.59507 eV 2 --> B + e(117 -118) = 56.56200 eV 2 --> A + e(117 -118) = 56.56200 eV 2 --> B + e(119 -120) = 56.83788 eV 2 --> A + e(119 -120) = 56.83788 eV 2 --> B + e(121 -122) = 56.98074 eV 2 --> A + e(121 -122) = 56.98074 eV 2 --> B + e(123 -124) = 57.00194 eV 2 --> A + e(123 -124) = 57.00194 eV 2 --> B + e(125 -126) = 58.93198 eV 2 --> A + e(125 -126) = 58.93198 eV 2 --> B + e(127 -128) = 58.93567 eV 2 --> A + e(127 -128) = 58.93567 eV 2 --> B + e(129 -130) = 59.09134 eV 2 --> A + e(129 -130) = 59.09134 eV 2 --> B + e(131 -132) = 61.88349 eV 2 --> A + e(131 -132) = 61.88349 eV 2 --> B + e(133 -134) = 62.70843 eV 2 --> A + e(133 -134) = 62.70843 eV 2 --> B + e(135 -136) = 63.08762 eV 2 --> A + e(135 -136) = 63.08762 eV 2 --> B + e(137 -138) = 64.37408 eV 2 --> A + e(137 -138) = 64.37408 eV 2 --> B + e(139 -140) = 65.49335 eV 2 --> A + e(139 -140) = 65.49335 eV 2 --> B + e(141 -142) = 66.50199 eV 2 --> A + e(141 -142) = 66.50199 eV 2 --> B + e(143 -144) = 67.03239 eV 2 --> A + e(143 -144) = 67.03239 eV 2 --> B + e(145 -146) = 68.25455 eV 2 --> A + e(145 -146) = 68.25455 eV 2 --> B + e(147 -148) = 68.45107 eV 2 --> A + e(147 -148) = 68.45107 eV 2 --> B + e(149 -150) = 68.57310 eV 2 --> A + e(149 -150) = 68.57310 eV 2 --> B + e(151 -152) = 68.92213 eV 2 --> A + e(151 -152) = 68.92213 eV 2 --> B + e(153 -154) = 69.56539 eV 2 --> A + e(153 -154) = 69.56539 eV 2 --> B + e(155 -156) = 69.72533 eV 2 --> A + e(155 -156) = 69.72533 eV 2 --> B + e(157 -158) = 70.74637 eV 2 --> A + e(157 -158) = 70.74637 eV 2 --> B + e(159 -160) = 71.08005 eV 2 --> A + e(159 -160) = 71.08005 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.11667, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.70797 eV 2 --> A + e( 1 - 2) = -5.70797 eV 2 --> B + e( 3 - 4) = -4.53201 eV 2 --> A + e( 3 - 4) = -4.53201 eV 2 --> B + e( 5 - 6) = -2.56335 eV 2 --> A + e( 5 - 6) = -2.56335 eV 2 --> B + e( 7 - 8) = 0.30798 eV 2 --> A + e( 7 - 8) = 0.30798 eV 2 --> B + e( 9 - 10) = 2.19379 eV 2 --> A + e( 9 - 10) = 2.19379 eV 2 --> B + e( 11 - 12) = 3.80626 eV 2 --> A + e( 11 - 12) = 3.80626 eV 2 --> B + e( 13 - 14) = 4.48180 eV 2 --> A + e( 13 - 14) = 4.48180 eV 2 --> B + e( 15 - 16) = 5.02522 eV 2 --> A + e( 15 - 16) = 5.02522 eV 2 --> B + e( 17 - 18) = 5.65385 eV 2 --> A + e( 17 - 18) = 5.65385 eV 2 --> B + e( 19 - 20) = 6.21437 eV 2 --> A + e( 19 - 20) = 6.21437 eV 2 --> B + e( 21 - 22) = 6.70330 eV 2 --> A + e( 21 - 22) = 6.70330 eV 2 --> B + e( 23 - 24) = 8.07538 eV 2 --> A + e( 23 - 24) = 8.07538 eV 2 --> B + e( 25 - 26) = 8.89654 eV 2 --> A + e( 25 - 26) = 8.89654 eV 2 --> B + e( 27 - 28) = 9.47008 eV 2 --> A + e( 27 - 28) = 9.47008 eV 2 --> B + e( 29 - 30) = 9.88454 eV 2 --> A + e( 29 - 30) = 9.88454 eV 2 --> B + e( 31 - 32) = 10.70458 eV 2 --> A + e( 31 - 32) = 10.70458 eV 2 --> B + e( 33 - 34) = 18.40485 eV 2 --> A + e( 33 - 34) = 18.40485 eV 2 --> B + e( 35 - 36) = 21.20335 eV 2 --> A + e( 35 - 36) = 21.20335 eV 2 --> B + e( 37 - 38) = 22.02573 eV 2 --> A + e( 37 - 38) = 22.02573 eV 2 --> B + e( 39 - 40) = 22.16710 eV 2 --> A + e( 39 - 40) = 22.16710 eV 2 --> B + e( 41 - 42) = 23.00498 eV 2 --> A + e( 41 - 42) = 23.00498 eV 2 --> B + e( 43 - 44) = 23.99115 eV 2 --> A + e( 43 - 44) = 23.99115 eV 2 --> B + e( 45 - 46) = 24.04159 eV 2 --> A + e( 45 - 46) = 24.04159 eV 2 --> B + e( 47 - 48) = 24.35021 eV 2 --> A + e( 47 - 48) = 24.35021 eV 2 --> B + e( 49 - 50) = 24.63858 eV 2 --> A + e( 49 - 50) = 24.63858 eV 2 --> B + e( 51 - 52) = 25.01956 eV 2 --> A + e( 51 - 52) = 25.01956 eV 2 --> B + e( 53 - 54) = 25.14751 eV 2 --> A + e( 53 - 54) = 25.14751 eV 2 --> B + e( 55 - 56) = 25.86003 eV 2 --> A + e( 55 - 56) = 25.86003 eV 2 --> B + e( 57 - 58) = 26.59834 eV 2 --> A + e( 57 - 58) = 26.59834 eV 2 --> B + e( 59 - 60) = 26.68962 eV 2 --> A + e( 59 - 60) = 26.68962 eV 2 --> B + e( 61 - 62) = 27.17963 eV 2 --> A + e( 61 - 62) = 27.17963 eV 2 --> B + e( 63 - 64) = 27.22490 eV 2 --> A + e( 63 - 64) = 27.22490 eV 2 --> B + e( 65 - 66) = 31.87209 eV 2 --> A + e( 65 - 66) = 31.87209 eV 2 --> B + e( 67 - 68) = 33.19891 eV 2 --> A + e( 67 - 68) = 33.19891 eV 2 --> B + e( 69 - 70) = 33.77010 eV 2 --> A + e( 69 - 70) = 33.77010 eV 2 --> B + e( 71 - 72) = 34.10995 eV 2 --> A + e( 71 - 72) = 34.10995 eV 2 --> B + e( 73 - 74) = 34.15649 eV 2 --> A + e( 73 - 74) = 34.15649 eV 2 --> B + e( 75 - 76) = 35.37658 eV 2 --> A + e( 75 - 76) = 35.37658 eV 2 --> B + e( 77 - 78) = 35.45557 eV 2 --> A + e( 77 - 78) = 35.45557 eV 2 --> B + e( 79 - 80) = 35.94349 eV 2 --> A + e( 79 - 80) = 35.94349 eV 2 --> B + e( 81 - 82) = 38.09114 eV 2 --> A + e( 81 - 82) = 38.09114 eV 2 --> B + e( 83 - 84) = 38.65180 eV 2 --> A + e( 83 - 84) = 38.65180 eV 2 --> B + e( 85 - 86) = 41.67409 eV 2 --> A + e( 85 - 86) = 41.67409 eV 2 --> B + e( 87 - 88) = 42.12749 eV 2 --> A + e( 87 - 88) = 42.12749 eV 2 --> B + e( 89 - 90) = 45.34629 eV 2 --> A + e( 89 - 90) = 45.34629 eV 2 --> B + e( 91 - 92) = 46.06156 eV 2 --> A + e( 91 - 92) = 46.06156 eV 2 --> B + e( 93 - 94) = 46.26739 eV 2 --> A + e( 93 - 94) = 46.26739 eV 2 --> B + e( 95 - 96) = 46.64344 eV 2 --> A + e( 95 - 96) = 46.64344 eV 2 --> B + e( 97 - 98) = 46.82152 eV 2 --> A + e( 97 - 98) = 46.82152 eV 2 --> B + e( 99 -100) = 48.00305 eV 2 --> A + e( 99 -100) = 48.00305 eV 2 --> B + e(101 -102) = 50.92992 eV 2 --> A + e(101 -102) = 50.92992 eV 2 --> B + e(103 -104) = 51.44267 eV 2 --> A + e(103 -104) = 51.44267 eV 2 --> B + e(105 -106) = 53.67823 eV 2 --> A + e(105 -106) = 53.67823 eV 2 --> B + e(107 -108) = 54.11763 eV 2 --> A + e(107 -108) = 54.11763 eV 2 --> B + e(109 -110) = 54.49052 eV 2 --> A + e(109 -110) = 54.49052 eV 2 --> B + e(111 -112) = 54.69768 eV 2 --> A + e(111 -112) = 54.69768 eV 2 --> B + e(113 -114) = 54.95952 eV 2 --> A + e(113 -114) = 54.95952 eV 2 --> B + e(115 -116) = 55.55525 eV 2 --> A + e(115 -116) = 55.55525 eV 2 --> B + e(117 -118) = 56.60085 eV 2 --> A + e(117 -118) = 56.60085 eV 2 --> B + e(119 -120) = 56.83359 eV 2 --> A + e(119 -120) = 56.83359 eV 2 --> B + e(121 -122) = 56.92186 eV 2 --> A + e(121 -122) = 56.92186 eV 2 --> B + e(123 -124) = 57.14838 eV 2 --> A + e(123 -124) = 57.14838 eV 2 --> B + e(125 -126) = 58.84799 eV 2 --> A + e(125 -126) = 58.84799 eV 2 --> B + e(127 -128) = 59.05634 eV 2 --> A + e(127 -128) = 59.05634 eV 2 --> B + e(129 -130) = 59.06015 eV 2 --> A + e(129 -130) = 59.06015 eV 2 --> B + e(131 -132) = 61.57890 eV 2 --> A + e(131 -132) = 61.57890 eV 2 --> B + e(133 -134) = 62.83045 eV 2 --> A + e(133 -134) = 62.83045 eV 2 --> B + e(135 -136) = 63.30634 eV 2 --> A + e(135 -136) = 63.30634 eV 2 --> B + e(137 -138) = 64.39974 eV 2 --> A + e(137 -138) = 64.39974 eV 2 --> B + e(139 -140) = 65.52034 eV 2 --> A + e(139 -140) = 65.52034 eV 2 --> B + e(141 -142) = 66.38803 eV 2 --> A + e(141 -142) = 66.38803 eV 2 --> B + e(143 -144) = 67.10987 eV 2 --> A + e(143 -144) = 67.10987 eV 2 --> B + e(145 -146) = 68.13550 eV 2 --> A + e(145 -146) = 68.13550 eV 2 --> B + e(147 -148) = 68.41257 eV 2 --> A + e(147 -148) = 68.41257 eV 2 --> B + e(149 -150) = 68.44524 eV 2 --> A + e(149 -150) = 68.44524 eV 2 --> B + e(151 -152) = 68.97965 eV 2 --> A + e(151 -152) = 68.97965 eV 2 --> B + e(153 -154) = 69.69202 eV 2 --> A + e(153 -154) = 69.69202 eV 2 --> B + e(155 -156) = 69.71367 eV 2 --> A + e(155 -156) = 69.71367 eV 2 --> B + e(157 -158) = 70.76115 eV 2 --> A + e(157 -158) = 70.76115 eV 2 --> B + e(159 -160) = 71.12954 eV 2 --> A + e(159 -160) = 71.12954 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12500, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.69011 eV 2 --> A + e( 1 - 2) = -5.69011 eV 2 --> B + e( 3 - 4) = -4.58694 eV 2 --> A + e( 3 - 4) = -4.58694 eV 2 --> B + e( 5 - 6) = -2.47948 eV 2 --> A + e( 5 - 6) = -2.47948 eV 2 --> B + e( 7 - 8) = 0.22075 eV 2 --> A + e( 7 - 8) = 0.22075 eV 2 --> B + e( 9 - 10) = 2.24349 eV 2 --> A + e( 9 - 10) = 2.24349 eV 2 --> B + e( 11 - 12) = 3.74920 eV 2 --> A + e( 11 - 12) = 3.74920 eV 2 --> B + e( 13 - 14) = 4.46453 eV 2 --> A + e( 13 - 14) = 4.46453 eV 2 --> B + e( 15 - 16) = 4.98138 eV 2 --> A + e( 15 - 16) = 4.98138 eV 2 --> B + e( 17 - 18) = 5.72763 eV 2 --> A + e( 17 - 18) = 5.72763 eV 2 --> B + e( 19 - 20) = 6.31386 eV 2 --> A + e( 19 - 20) = 6.31386 eV 2 --> B + e( 21 - 22) = 6.77519 eV 2 --> A + e( 21 - 22) = 6.77519 eV 2 --> B + e( 23 - 24) = 8.00241 eV 2 --> A + e( 23 - 24) = 8.00241 eV 2 --> B + e( 25 - 26) = 8.84567 eV 2 --> A + e( 25 - 26) = 8.84567 eV 2 --> B + e( 27 - 28) = 9.38546 eV 2 --> A + e( 27 - 28) = 9.38546 eV 2 --> B + e( 29 - 30) = 9.93190 eV 2 --> A + e( 29 - 30) = 9.93190 eV 2 --> B + e( 31 - 32) = 10.70803 eV 2 --> A + e( 31 - 32) = 10.70803 eV 2 --> B + e( 33 - 34) = 18.47991 eV 2 --> A + e( 33 - 34) = 18.47991 eV 2 --> B + e( 35 - 36) = 21.21811 eV 2 --> A + e( 35 - 36) = 21.21811 eV 2 --> B + e( 37 - 38) = 21.90091 eV 2 --> A + e( 37 - 38) = 21.90091 eV 2 --> B + e( 39 - 40) = 22.24279 eV 2 --> A + e( 39 - 40) = 22.24279 eV 2 --> B + e( 41 - 42) = 22.92113 eV 2 --> A + e( 41 - 42) = 22.92113 eV 2 --> B + e( 43 - 44) = 24.01041 eV 2 --> A + e( 43 - 44) = 24.01041 eV 2 --> B + e( 45 - 46) = 24.09124 eV 2 --> A + e( 45 - 46) = 24.09124 eV 2 --> B + e( 47 - 48) = 24.34625 eV 2 --> A + e( 47 - 48) = 24.34625 eV 2 --> B + e( 49 - 50) = 24.58460 eV 2 --> A + e( 49 - 50) = 24.58460 eV 2 --> B + e( 51 - 52) = 25.01866 eV 2 --> A + e( 51 - 52) = 25.01866 eV 2 --> B + e( 53 - 54) = 25.13003 eV 2 --> A + e( 53 - 54) = 25.13003 eV 2 --> B + e( 55 - 56) = 25.89080 eV 2 --> A + e( 55 - 56) = 25.89080 eV 2 --> B + e( 57 - 58) = 26.51822 eV 2 --> A + e( 57 - 58) = 26.51822 eV 2 --> B + e( 59 - 60) = 26.78354 eV 2 --> A + e( 59 - 60) = 26.78354 eV 2 --> B + e( 61 - 62) = 27.14549 eV 2 --> A + e( 61 - 62) = 27.14549 eV 2 --> B + e( 63 - 64) = 27.32797 eV 2 --> A + e( 63 - 64) = 27.32797 eV 2 --> B + e( 65 - 66) = 31.79574 eV 2 --> A + e( 65 - 66) = 31.79574 eV 2 --> B + e( 67 - 68) = 33.08000 eV 2 --> A + e( 67 - 68) = 33.08000 eV 2 --> B + e( 69 - 70) = 33.79478 eV 2 --> A + e( 69 - 70) = 33.79478 eV 2 --> B + e( 71 - 72) = 34.11947 eV 2 --> A + e( 71 - 72) = 34.11947 eV 2 --> B + e( 73 - 74) = 34.22185 eV 2 --> A + e( 73 - 74) = 34.22185 eV 2 --> B + e( 75 - 76) = 35.43580 eV 2 --> A + e( 75 - 76) = 35.43580 eV 2 --> B + e( 77 - 78) = 35.46570 eV 2 --> A + e( 77 - 78) = 35.46570 eV 2 --> B + e( 79 - 80) = 36.00250 eV 2 --> A + e( 79 - 80) = 36.00250 eV 2 --> B + e( 81 - 82) = 38.11617 eV 2 --> A + e( 81 - 82) = 38.11617 eV 2 --> B + e( 83 - 84) = 38.70337 eV 2 --> A + e( 83 - 84) = 38.70337 eV 2 --> B + e( 85 - 86) = 41.50835 eV 2 --> A + e( 85 - 86) = 41.50835 eV 2 --> B + e( 87 - 88) = 41.98924 eV 2 --> A + e( 87 - 88) = 41.98924 eV 2 --> B + e( 89 - 90) = 45.42962 eV 2 --> A + e( 89 - 90) = 45.42962 eV 2 --> B + e( 91 - 92) = 46.08201 eV 2 --> A + e( 91 - 92) = 46.08201 eV 2 --> B + e( 93 - 94) = 46.29257 eV 2 --> A + e( 93 - 94) = 46.29257 eV 2 --> B + e( 95 - 96) = 46.63766 eV 2 --> A + e( 95 - 96) = 46.63766 eV 2 --> B + e( 97 - 98) = 46.82717 eV 2 --> A + e( 97 - 98) = 46.82717 eV 2 --> B + e( 99 -100) = 47.91118 eV 2 --> A + e( 99 -100) = 47.91118 eV 2 --> B + e(101 -102) = 51.03691 eV 2 --> A + e(101 -102) = 51.03691 eV 2 --> B + e(103 -104) = 51.70532 eV 2 --> A + e(103 -104) = 51.70532 eV 2 --> B + e(105 -106) = 53.61202 eV 2 --> A + e(105 -106) = 53.61202 eV 2 --> B + e(107 -108) = 54.06272 eV 2 --> A + e(107 -108) = 54.06272 eV 2 --> B + e(109 -110) = 54.35381 eV 2 --> A + e(109 -110) = 54.35381 eV 2 --> B + e(111 -112) = 54.71882 eV 2 --> A + e(111 -112) = 54.71882 eV 2 --> B + e(113 -114) = 54.93160 eV 2 --> A + e(113 -114) = 54.93160 eV 2 --> B + e(115 -116) = 55.51580 eV 2 --> A + e(115 -116) = 55.51580 eV 2 --> B + e(117 -118) = 56.64075 eV 2 --> A + e(117 -118) = 56.64075 eV 2 --> B + e(119 -120) = 56.69007 eV 2 --> A + e(119 -120) = 56.69007 eV 2 --> B + e(121 -122) = 57.00687 eV 2 --> A + e(121 -122) = 57.00687 eV 2 --> B + e(123 -124) = 57.29484 eV 2 --> A + e(123 -124) = 57.29484 eV 2 --> B + e(125 -126) = 58.75772 eV 2 --> A + e(125 -126) = 58.75772 eV 2 --> B + e(127 -128) = 59.01882 eV 2 --> A + e(127 -128) = 59.01882 eV 2 --> B + e(129 -130) = 59.17702 eV 2 --> A + e(129 -130) = 59.17702 eV 2 --> B + e(131 -132) = 61.27081 eV 2 --> A + e(131 -132) = 61.27081 eV 2 --> B + e(133 -134) = 62.95782 eV 2 --> A + e(133 -134) = 62.95782 eV 2 --> B + e(135 -136) = 63.53000 eV 2 --> A + e(135 -136) = 63.53000 eV 2 --> B + e(137 -138) = 64.42691 eV 2 --> A + e(137 -138) = 64.42691 eV 2 --> B + e(139 -140) = 65.54855 eV 2 --> A + e(139 -140) = 65.54855 eV 2 --> B + e(141 -142) = 66.27940 eV 2 --> A + e(141 -142) = 66.27940 eV 2 --> B + e(143 -144) = 67.19093 eV 2 --> A + e(143 -144) = 67.19093 eV 2 --> B + e(145 -146) = 68.01722 eV 2 --> A + e(145 -146) = 68.01722 eV 2 --> B + e(147 -148) = 68.31088 eV 2 --> A + e(147 -148) = 68.31088 eV 2 --> B + e(149 -150) = 68.38144 eV 2 --> A + e(149 -150) = 68.38144 eV 2 --> B + e(151 -152) = 69.02972 eV 2 --> A + e(151 -152) = 69.02972 eV 2 --> B + e(153 -154) = 69.65491 eV 2 --> A + e(153 -154) = 69.65491 eV 2 --> B + e(155 -156) = 69.86837 eV 2 --> A + e(155 -156) = 69.86837 eV 2 --> B + e(157 -158) = 70.75502 eV 2 --> A + e(157 -158) = 70.75502 eV 2 --> B + e(159 -160) = 71.17295 eV 2 --> A + e(159 -160) = 71.17295 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13333, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.67090 eV 2 --> A + e( 1 - 2) = -5.67090 eV 2 --> B + e( 3 - 4) = -4.64086 eV 2 --> A + e( 3 - 4) = -4.64086 eV 2 --> B + e( 5 - 6) = -2.39485 eV 2 --> A + e( 5 - 6) = -2.39485 eV 2 --> B + e( 7 - 8) = 0.13266 eV 2 --> A + e( 7 - 8) = 0.13266 eV 2 --> B + e( 9 - 10) = 2.29265 eV 2 --> A + e( 9 - 10) = 2.29265 eV 2 --> B + e( 11 - 12) = 3.69278 eV 2 --> A + e( 11 - 12) = 3.69278 eV 2 --> B + e( 13 - 14) = 4.45021 eV 2 --> A + e( 13 - 14) = 4.45021 eV 2 --> B + e( 15 - 16) = 4.93890 eV 2 --> A + e( 15 - 16) = 4.93890 eV 2 --> B + e( 17 - 18) = 5.80178 eV 2 --> A + e( 17 - 18) = 5.80178 eV 2 --> B + e( 19 - 20) = 6.41505 eV 2 --> A + e( 19 - 20) = 6.41505 eV 2 --> B + e( 21 - 22) = 6.84754 eV 2 --> A + e( 21 - 22) = 6.84754 eV 2 --> B + e( 23 - 24) = 7.92933 eV 2 --> A + e( 23 - 24) = 7.92933 eV 2 --> B + e( 25 - 26) = 8.79308 eV 2 --> A + e( 25 - 26) = 8.79308 eV 2 --> B + e( 27 - 28) = 9.29858 eV 2 --> A + e( 27 - 28) = 9.29858 eV 2 --> B + e( 29 - 30) = 9.97840 eV 2 --> A + e( 29 - 30) = 9.97840 eV 2 --> B + e( 31 - 32) = 10.70881 eV 2 --> A + e( 31 - 32) = 10.70881 eV 2 --> B + e( 33 - 34) = 18.55908 eV 2 --> A + e( 33 - 34) = 18.55908 eV 2 --> B + e( 35 - 36) = 21.23627 eV 2 --> A + e( 35 - 36) = 21.23627 eV 2 --> B + e( 37 - 38) = 21.77462 eV 2 --> A + e( 37 - 38) = 21.77462 eV 2 --> B + e( 39 - 40) = 22.31943 eV 2 --> A + e( 39 - 40) = 22.31943 eV 2 --> B + e( 41 - 42) = 22.83785 eV 2 --> A + e( 41 - 42) = 22.83785 eV 2 --> B + e( 43 - 44) = 24.02838 eV 2 --> A + e( 43 - 44) = 24.02838 eV 2 --> B + e( 45 - 46) = 24.14376 eV 2 --> A + e( 45 - 46) = 24.14376 eV 2 --> B + e( 47 - 48) = 24.34104 eV 2 --> A + e( 47 - 48) = 24.34104 eV 2 --> B + e( 49 - 50) = 24.52837 eV 2 --> A + e( 49 - 50) = 24.52837 eV 2 --> B + e( 51 - 52) = 25.01777 eV 2 --> A + e( 51 - 52) = 25.01777 eV 2 --> B + e( 53 - 54) = 25.11343 eV 2 --> A + e( 53 - 54) = 25.11343 eV 2 --> B + e( 55 - 56) = 25.92506 eV 2 --> A + e( 55 - 56) = 25.92506 eV 2 --> B + e( 57 - 58) = 26.43547 eV 2 --> A + e( 57 - 58) = 26.43547 eV 2 --> B + e( 59 - 60) = 26.87851 eV 2 --> A + e( 59 - 60) = 26.87851 eV 2 --> B + e( 61 - 62) = 27.10943 eV 2 --> A + e( 61 - 62) = 27.10943 eV 2 --> B + e( 63 - 64) = 27.42747 eV 2 --> A + e( 63 - 64) = 27.42747 eV 2 --> B + e( 65 - 66) = 31.72332 eV 2 --> A + e( 65 - 66) = 31.72332 eV 2 --> B + e( 67 - 68) = 32.96177 eV 2 --> A + e( 67 - 68) = 32.96177 eV 2 --> B + e( 69 - 70) = 33.82076 eV 2 --> A + e( 69 - 70) = 33.82076 eV 2 --> B + e( 71 - 72) = 34.12964 eV 2 --> A + e( 71 - 72) = 34.12964 eV 2 --> B + e( 73 - 74) = 34.28467 eV 2 --> A + e( 73 - 74) = 34.28467 eV 2 --> B + e( 75 - 76) = 35.41551 eV 2 --> A + e( 75 - 76) = 35.41551 eV 2 --> B + e( 77 - 78) = 35.55358 eV 2 --> A + e( 77 - 78) = 35.55358 eV 2 --> B + e( 79 - 80) = 36.06046 eV 2 --> A + e( 79 - 80) = 36.06046 eV 2 --> B + e( 81 - 82) = 38.14478 eV 2 --> A + e( 81 - 82) = 38.14478 eV 2 --> B + e( 83 - 84) = 38.75816 eV 2 --> A + e( 83 - 84) = 38.75816 eV 2 --> B + e( 85 - 86) = 41.34133 eV 2 --> A + e( 85 - 86) = 41.34133 eV 2 --> B + e( 87 - 88) = 41.85075 eV 2 --> A + e( 87 - 88) = 41.85075 eV 2 --> B + e( 89 - 90) = 45.51058 eV 2 --> A + e( 89 - 90) = 45.51058 eV 2 --> B + e( 91 - 92) = 46.10600 eV 2 --> A + e( 91 - 92) = 46.10600 eV 2 --> B + e( 93 - 94) = 46.31939 eV 2 --> A + e( 93 - 94) = 46.31939 eV 2 --> B + e( 95 - 96) = 46.63092 eV 2 --> A + e( 95 - 96) = 46.63092 eV 2 --> B + e( 97 - 98) = 46.83160 eV 2 --> A + e( 97 - 98) = 46.83160 eV 2 --> B + e( 99 -100) = 47.82077 eV 2 --> A + e( 99 -100) = 47.82077 eV 2 --> B + e(101 -102) = 51.14349 eV 2 --> A + e(101 -102) = 51.14349 eV 2 --> B + e(103 -104) = 51.97384 eV 2 --> A + e(103 -104) = 51.97384 eV 2 --> B + e(105 -106) = 53.55157 eV 2 --> A + e(105 -106) = 53.55157 eV 2 --> B + e(107 -108) = 54.00691 eV 2 --> A + e(107 -108) = 54.00691 eV 2 --> B + e(109 -110) = 54.22036 eV 2 --> A + e(109 -110) = 54.22036 eV 2 --> B + e(111 -112) = 54.74274 eV 2 --> A + e(111 -112) = 54.74274 eV 2 --> B + e(113 -114) = 54.90805 eV 2 --> A + e(113 -114) = 54.90805 eV 2 --> B + e(115 -116) = 55.47584 eV 2 --> A + e(115 -116) = 55.47584 eV 2 --> B + e(117 -118) = 56.55059 eV 2 --> A + e(117 -118) = 56.55059 eV 2 --> B + e(119 -120) = 56.68185 eV 2 --> A + e(119 -120) = 56.68185 eV 2 --> B + e(121 -122) = 57.09064 eV 2 --> A + e(121 -122) = 57.09064 eV 2 --> B + e(123 -124) = 57.44096 eV 2 --> A + e(123 -124) = 57.44096 eV 2 --> B + e(125 -126) = 58.66643 eV 2 --> A + e(125 -126) = 58.66643 eV 2 --> B + e(127 -128) = 58.97890 eV 2 --> A + e(127 -128) = 58.97890 eV 2 --> B + e(129 -130) = 59.28143 eV 2 --> A + e(129 -130) = 59.28143 eV 2 --> B + e(131 -132) = 60.95783 eV 2 --> A + e(131 -132) = 60.95783 eV 2 --> B + e(133 -134) = 63.09128 eV 2 --> A + e(133 -134) = 63.09128 eV 2 --> B + e(135 -136) = 63.75774 eV 2 --> A + e(135 -136) = 63.75774 eV 2 --> B + e(137 -138) = 64.45646 eV 2 --> A + e(137 -138) = 64.45646 eV 2 --> B + e(139 -140) = 65.57852 eV 2 --> A + e(139 -140) = 65.57852 eV 2 --> B + e(141 -142) = 66.17559 eV 2 --> A + e(141 -142) = 66.17559 eV 2 --> B + e(143 -144) = 67.27536 eV 2 --> A + e(143 -144) = 67.27536 eV 2 --> B + e(145 -146) = 67.90053 eV 2 --> A + e(145 -146) = 67.90053 eV 2 --> B + e(147 -148) = 68.17000 eV 2 --> A + e(147 -148) = 68.17000 eV 2 --> B + e(149 -150) = 68.35919 eV 2 --> A + e(149 -150) = 68.35919 eV 2 --> B + e(151 -152) = 69.06867 eV 2 --> A + e(151 -152) = 69.06867 eV 2 --> B + e(153 -154) = 69.61205 eV 2 --> A + e(153 -154) = 69.61205 eV 2 --> B + e(155 -156) = 70.02892 eV 2 --> A + e(155 -156) = 70.02892 eV 2 --> B + e(157 -158) = 70.73322 eV 2 --> A + e(157 -158) = 70.73322 eV 2 --> B + e(159 -160) = 71.21162 eV 2 --> A + e(159 -160) = 71.21162 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14167, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.65046 eV 2 --> A + e( 1 - 2) = -5.65046 eV 2 --> B + e( 3 - 4) = -4.69364 eV 2 --> A + e( 3 - 4) = -4.69364 eV 2 --> B + e( 5 - 6) = -2.30949 eV 2 --> A + e( 5 - 6) = -2.30949 eV 2 --> B + e( 7 - 8) = 0.04374 eV 2 --> A + e( 7 - 8) = 0.04374 eV 2 --> B + e( 9 - 10) = 2.34109 eV 2 --> A + e( 9 - 10) = 2.34109 eV 2 --> B + e( 11 - 12) = 3.63760 eV 2 --> A + e( 11 - 12) = 3.63760 eV 2 --> B + e( 13 - 14) = 4.43844 eV 2 --> A + e( 13 - 14) = 4.43844 eV 2 --> B + e( 15 - 16) = 4.89851 eV 2 --> A + e( 15 - 16) = 4.89851 eV 2 --> B + e( 17 - 18) = 5.87630 eV 2 --> A + e( 17 - 18) = 5.87630 eV 2 --> B + e( 19 - 20) = 6.51684 eV 2 --> A + e( 19 - 20) = 6.51684 eV 2 --> B + e( 21 - 22) = 6.92032 eV 2 --> A + e( 21 - 22) = 6.92032 eV 2 --> B + e( 23 - 24) = 7.85568 eV 2 --> A + e( 23 - 24) = 7.85568 eV 2 --> B + e( 25 - 26) = 8.73818 eV 2 --> A + e( 25 - 26) = 8.73818 eV 2 --> B + e( 27 - 28) = 9.20957 eV 2 --> A + e( 27 - 28) = 9.20957 eV 2 --> B + e( 29 - 30) = 10.02384 eV 2 --> A + e( 29 - 30) = 10.02384 eV 2 --> B + e( 31 - 32) = 10.70724 eV 2 --> A + e( 31 - 32) = 10.70724 eV 2 --> B + e( 33 - 34) = 18.64218 eV 2 --> A + e( 33 - 34) = 18.64218 eV 2 --> B + e( 35 - 36) = 21.25780 eV 2 --> A + e( 35 - 36) = 21.25780 eV 2 --> B + e( 37 - 38) = 21.64733 eV 2 --> A + e( 37 - 38) = 21.64733 eV 2 --> B + e( 39 - 40) = 22.39759 eV 2 --> A + e( 39 - 40) = 22.39759 eV 2 --> B + e( 41 - 42) = 22.75521 eV 2 --> A + e( 41 - 42) = 22.75521 eV 2 --> B + e( 43 - 44) = 24.04524 eV 2 --> A + e( 43 - 44) = 24.04524 eV 2 --> B + e( 45 - 46) = 24.19771 eV 2 --> A + e( 45 - 46) = 24.19771 eV 2 --> B + e( 47 - 48) = 24.33380 eV 2 --> A + e( 47 - 48) = 24.33380 eV 2 --> B + e( 49 - 50) = 24.47094 eV 2 --> A + e( 49 - 50) = 24.47094 eV 2 --> B + e( 51 - 52) = 25.01689 eV 2 --> A + e( 51 - 52) = 25.01689 eV 2 --> B + e( 53 - 54) = 25.09881 eV 2 --> A + e( 53 - 54) = 25.09881 eV 2 --> B + e( 55 - 56) = 25.95885 eV 2 --> A + e( 55 - 56) = 25.95885 eV 2 --> B + e( 57 - 58) = 26.35065 eV 2 --> A + e( 57 - 58) = 26.35065 eV 2 --> B + e( 59 - 60) = 26.97306 eV 2 --> A + e( 59 - 60) = 26.97306 eV 2 --> B + e( 61 - 62) = 27.07244 eV 2 --> A + e( 61 - 62) = 27.07244 eV 2 --> B + e( 63 - 64) = 27.52258 eV 2 --> A + e( 63 - 64) = 27.52258 eV 2 --> B + e( 65 - 66) = 31.65652 eV 2 --> A + e( 65 - 66) = 31.65652 eV 2 --> B + e( 67 - 68) = 32.84215 eV 2 --> A + e( 67 - 68) = 32.84215 eV 2 --> B + e( 69 - 70) = 33.84727 eV 2 --> A + e( 69 - 70) = 33.84727 eV 2 --> B + e( 71 - 72) = 34.14010 eV 2 --> A + e( 71 - 72) = 34.14010 eV 2 --> B + e( 73 - 74) = 34.34581 eV 2 --> A + e( 73 - 74) = 34.34581 eV 2 --> B + e( 75 - 76) = 35.39392 eV 2 --> A + e( 75 - 76) = 35.39392 eV 2 --> B + e( 77 - 78) = 35.63979 eV 2 --> A + e( 77 - 78) = 35.63979 eV 2 --> B + e( 79 - 80) = 36.11109 eV 2 --> A + e( 79 - 80) = 36.11109 eV 2 --> B + e( 81 - 82) = 38.17903 eV 2 --> A + e( 81 - 82) = 38.17903 eV 2 --> B + e( 83 - 84) = 38.81647 eV 2 --> A + e( 83 - 84) = 38.81647 eV 2 --> B + e( 85 - 86) = 41.17380 eV 2 --> A + e( 85 - 86) = 41.17380 eV 2 --> B + e( 87 - 88) = 41.71102 eV 2 --> A + e( 87 - 88) = 41.71102 eV 2 --> B + e( 89 - 90) = 45.58792 eV 2 --> A + e( 89 - 90) = 45.58792 eV 2 --> B + e( 91 - 92) = 46.13329 eV 2 --> A + e( 91 - 92) = 46.13329 eV 2 --> B + e( 93 - 94) = 46.34708 eV 2 --> A + e( 93 - 94) = 46.34708 eV 2 --> B + e( 95 - 96) = 46.62310 eV 2 --> A + e( 95 - 96) = 46.62310 eV 2 --> B + e( 97 - 98) = 46.83467 eV 2 --> A + e( 97 - 98) = 46.83467 eV 2 --> B + e( 99 -100) = 47.73194 eV 2 --> A + e( 99 -100) = 47.73194 eV 2 --> B + e(101 -102) = 51.24964 eV 2 --> A + e(101 -102) = 51.24964 eV 2 --> B + e(103 -104) = 52.24701 eV 2 --> A + e(103 -104) = 52.24701 eV 2 --> B + e(105 -106) = 53.49702 eV 2 --> A + e(105 -106) = 53.49702 eV 2 --> B + e(107 -108) = 53.95036 eV 2 --> A + e(107 -108) = 53.95036 eV 2 --> B + e(109 -110) = 54.08981 eV 2 --> A + e(109 -110) = 54.08981 eV 2 --> B + e(111 -112) = 54.76914 eV 2 --> A + e(111 -112) = 54.76914 eV 2 --> B + e(113 -114) = 54.88948 eV 2 --> A + e(113 -114) = 54.88948 eV 2 --> B + e(115 -116) = 55.43585 eV 2 --> A + e(115 -116) = 55.43585 eV 2 --> B + e(117 -118) = 56.41503 eV 2 --> A + e(117 -118) = 56.41503 eV 2 --> B + e(119 -120) = 56.72550 eV 2 --> A + e(119 -120) = 56.72550 eV 2 --> B + e(121 -122) = 57.17412 eV 2 --> A + e(121 -122) = 57.17412 eV 2 --> B + e(123 -124) = 57.58689 eV 2 --> A + e(123 -124) = 57.58689 eV 2 --> B + e(125 -126) = 58.57340 eV 2 --> A + e(125 -126) = 58.57340 eV 2 --> B + e(127 -128) = 58.93657 eV 2 --> A + e(127 -128) = 58.93657 eV 2 --> B + e(129 -130) = 59.37194 eV 2 --> A + e(129 -130) = 59.37194 eV 2 --> B + e(131 -132) = 60.64109 eV 2 --> A + e(131 -132) = 60.64109 eV 2 --> B + e(133 -134) = 63.23121 eV 2 --> A + e(133 -134) = 63.23121 eV 2 --> B + e(135 -136) = 63.98806 eV 2 --> A + e(135 -136) = 63.98806 eV 2 --> B + e(137 -138) = 64.48795 eV 2 --> A + e(137 -138) = 64.48795 eV 2 --> B + e(139 -140) = 65.61071 eV 2 --> A + e(139 -140) = 65.61071 eV 2 --> B + e(141 -142) = 66.07621 eV 2 --> A + e(141 -142) = 66.07621 eV 2 --> B + e(143 -144) = 67.36273 eV 2 --> A + e(143 -144) = 67.36273 eV 2 --> B + e(145 -146) = 67.78564 eV 2 --> A + e(145 -146) = 67.78564 eV 2 --> B + e(147 -148) = 68.02272 eV 2 --> A + e(147 -148) = 68.02272 eV 2 --> B + e(149 -150) = 68.34526 eV 2 --> A + e(149 -150) = 68.34526 eV 2 --> B + e(151 -152) = 69.09209 eV 2 --> A + e(151 -152) = 69.09209 eV 2 --> B + e(153 -154) = 69.56455 eV 2 --> A + e(153 -154) = 69.56455 eV 2 --> B + e(155 -156) = 70.19506 eV 2 --> A + e(155 -156) = 70.19506 eV 2 --> B + e(157 -158) = 70.70346 eV 2 --> A + e(157 -158) = 70.70346 eV 2 --> B + e(159 -160) = 71.04600 eV 2 --> A + e(159 -160) = 71.04600 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.62878 eV 2 --> A + e( 1 - 2) = -5.62878 eV 2 --> B + e( 3 - 4) = -4.74527 eV 2 --> A + e( 3 - 4) = -4.74527 eV 2 --> B + e( 5 - 6) = -2.22341 eV 2 --> A + e( 5 - 6) = -2.22341 eV 2 --> B + e( 7 - 8) = -0.04562 eV 2 --> A + e( 7 - 8) = -0.04562 eV 2 --> B + e( 9 - 10) = 2.38950 eV 2 --> A + e( 9 - 10) = 2.38950 eV 2 --> B + e( 11 - 12) = 3.58241 eV 2 --> A + e( 11 - 12) = 3.58241 eV 2 --> B + e( 13 - 14) = 4.42989 eV 2 --> A + e( 13 - 14) = 4.42989 eV 2 --> B + e( 15 - 16) = 4.85884 eV 2 --> A + e( 15 - 16) = 4.85884 eV 2 --> B + e( 17 - 18) = 5.95116 eV 2 --> A + e( 17 - 18) = 5.95116 eV 2 --> B + e( 19 - 20) = 6.62087 eV 2 --> A + e( 19 - 20) = 6.62087 eV 2 --> B + e( 21 - 22) = 6.99347 eV 2 --> A + e( 21 - 22) = 6.99347 eV 2 --> B + e( 23 - 24) = 7.78152 eV 2 --> A + e( 23 - 24) = 7.78152 eV 2 --> B + e( 25 - 26) = 8.68113 eV 2 --> A + e( 25 - 26) = 8.68113 eV 2 --> B + e( 27 - 28) = 9.11849 eV 2 --> A + e( 27 - 28) = 9.11849 eV 2 --> B + e( 29 - 30) = 10.06819 eV 2 --> A + e( 29 - 30) = 10.06819 eV 2 --> B + e( 31 - 32) = 10.70337 eV 2 --> A + e( 31 - 32) = 10.70337 eV 2 --> B + e( 33 - 34) = 18.72905 eV 2 --> A + e( 33 - 34) = 18.72905 eV 2 --> B + e( 35 - 36) = 21.28262 eV 2 --> A + e( 35 - 36) = 21.28262 eV 2 --> B + e( 37 - 38) = 21.51930 eV 2 --> A + e( 37 - 38) = 21.51930 eV 2 --> B + e( 39 - 40) = 22.47713 eV 2 --> A + e( 39 - 40) = 22.47713 eV 2 --> B + e( 41 - 42) = 22.67424 eV 2 --> A + e( 41 - 42) = 22.67424 eV 2 --> B + e( 43 - 44) = 24.06110 eV 2 --> A + e( 43 - 44) = 24.06110 eV 2 --> B + e( 45 - 46) = 24.24939 eV 2 --> A + e( 45 - 46) = 24.24939 eV 2 --> B + e( 47 - 48) = 24.32758 eV 2 --> A + e( 47 - 48) = 24.32758 eV 2 --> B + e( 49 - 50) = 24.41608 eV 2 --> A + e( 49 - 50) = 24.41608 eV 2 --> B + e( 51 - 52) = 25.01605 eV 2 --> A + e( 51 - 52) = 25.01605 eV 2 --> B + e( 53 - 54) = 25.08596 eV 2 --> A + e( 53 - 54) = 25.08596 eV 2 --> B + e( 55 - 56) = 25.99616 eV 2 --> A + e( 55 - 56) = 25.99616 eV 2 --> B + e( 57 - 58) = 26.26406 eV 2 --> A + e( 57 - 58) = 26.26406 eV 2 --> B + e( 59 - 60) = 27.03315 eV 2 --> A + e( 59 - 60) = 27.03315 eV 2 --> B + e( 61 - 62) = 27.06760 eV 2 --> A + e( 61 - 62) = 27.06760 eV 2 --> B + e( 63 - 64) = 27.61227 eV 2 --> A + e( 63 - 64) = 27.61227 eV 2 --> B + e( 65 - 66) = 31.59425 eV 2 --> A + e( 65 - 66) = 31.59425 eV 2 --> B + e( 67 - 68) = 32.72766 eV 2 --> A + e( 67 - 68) = 32.72766 eV 2 --> B + e( 69 - 70) = 33.87410 eV 2 --> A + e( 69 - 70) = 33.87410 eV 2 --> B + e( 71 - 72) = 34.15038 eV 2 --> A + e( 71 - 72) = 34.15038 eV 2 --> B + e( 73 - 74) = 34.40526 eV 2 --> A + e( 73 - 74) = 34.40526 eV 2 --> B + e( 75 - 76) = 35.37104 eV 2 --> A + e( 75 - 76) = 35.37104 eV 2 --> B + e( 77 - 78) = 35.72330 eV 2 --> A + e( 77 - 78) = 35.72330 eV 2 --> B + e( 79 - 80) = 36.15857 eV 2 --> A + e( 79 - 80) = 36.15857 eV 2 --> B + e( 81 - 82) = 38.21919 eV 2 --> A + e( 81 - 82) = 38.21919 eV 2 --> B + e( 83 - 84) = 38.87854 eV 2 --> A + e( 83 - 84) = 38.87854 eV 2 --> B + e( 85 - 86) = 41.00651 eV 2 --> A + e( 85 - 86) = 41.00651 eV 2 --> B + e( 87 - 88) = 41.57282 eV 2 --> A + e( 87 - 88) = 41.57282 eV 2 --> B + e( 89 - 90) = 45.66387 eV 2 --> A + e( 89 - 90) = 45.66387 eV 2 --> B + e( 91 - 92) = 46.16374 eV 2 --> A + e( 91 - 92) = 46.16374 eV 2 --> B + e( 93 - 94) = 46.37549 eV 2 --> A + e( 93 - 94) = 46.37549 eV 2 --> B + e( 95 - 96) = 46.61386 eV 2 --> A + e( 95 - 96) = 46.61386 eV 2 --> B + e( 97 - 98) = 46.83624 eV 2 --> A + e( 97 - 98) = 46.83624 eV 2 --> B + e( 99 -100) = 47.64474 eV 2 --> A + e( 99 -100) = 47.64474 eV 2 --> B + e(101 -102) = 51.35533 eV 2 --> A + e(101 -102) = 51.35533 eV 2 --> B + e(103 -104) = 52.52378 eV 2 --> A + e(103 -104) = 52.52378 eV 2 --> B + e(105 -106) = 53.44850 eV 2 --> A + e(105 -106) = 53.44850 eV 2 --> B + e(107 -108) = 53.89350 eV 2 --> A + e(107 -108) = 53.89350 eV 2 --> B + e(109 -110) = 53.96240 eV 2 --> A + e(109 -110) = 53.96240 eV 2 --> B + e(111 -112) = 54.79849 eV 2 --> A + e(111 -112) = 54.79849 eV 2 --> B + e(113 -114) = 54.87538 eV 2 --> A + e(113 -114) = 54.87538 eV 2 --> B + e(115 -116) = 55.39582 eV 2 --> A + e(115 -116) = 55.39582 eV 2 --> B + e(117 -118) = 56.28473 eV 2 --> A + e(117 -118) = 56.28473 eV 2 --> B + e(119 -120) = 56.76945 eV 2 --> A + e(119 -120) = 56.76945 eV 2 --> B + e(121 -122) = 57.25722 eV 2 --> A + e(121 -122) = 57.25722 eV 2 --> B + e(123 -124) = 57.73127 eV 2 --> A + e(123 -124) = 57.73127 eV 2 --> B + e(125 -126) = 58.48077 eV 2 --> A + e(125 -126) = 58.48077 eV 2 --> B + e(127 -128) = 58.89186 eV 2 --> A + e(127 -128) = 58.89186 eV 2 --> B + e(129 -130) = 59.44868 eV 2 --> A + e(129 -130) = 59.44868 eV 2 --> B + e(131 -132) = 60.32135 eV 2 --> A + e(131 -132) = 60.32135 eV 2 --> B + e(133 -134) = 63.37857 eV 2 --> A + e(133 -134) = 63.37857 eV 2 --> B + e(135 -136) = 64.22177 eV 2 --> A + e(135 -136) = 64.22177 eV 2 --> B + e(137 -138) = 64.52141 eV 2 --> A + e(137 -138) = 64.52141 eV 2 --> B + e(139 -140) = 65.64534 eV 2 --> A + e(139 -140) = 65.64534 eV 2 --> B + e(141 -142) = 65.98092 eV 2 --> A + e(141 -142) = 65.98092 eV 2 --> B + e(143 -144) = 67.45265 eV 2 --> A + e(143 -144) = 67.45265 eV 2 --> B + e(145 -146) = 67.67425 eV 2 --> A + e(145 -146) = 67.67425 eV 2 --> B + e(147 -148) = 67.86887 eV 2 --> A + e(147 -148) = 67.86887 eV 2 --> B + e(149 -150) = 68.34333 eV 2 --> A + e(149 -150) = 68.34333 eV 2 --> B + e(151 -152) = 69.09493 eV 2 --> A + e(151 -152) = 69.09493 eV 2 --> B + e(153 -154) = 69.51255 eV 2 --> A + e(153 -154) = 69.51255 eV 2 --> B + e(155 -156) = 70.36646 eV 2 --> A + e(155 -156) = 70.36646 eV 2 --> B + e(157 -158) = 70.67079 eV 2 --> A + e(157 -158) = 70.67079 eV 2 --> B + e(159 -160) = 70.86241 eV 2 --> A + e(159 -160) = 70.86241 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15833, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.60588 eV 2 --> A + e( 1 - 2) = -5.60588 eV 2 --> B + e( 3 - 4) = -4.79585 eV 2 --> A + e( 3 - 4) = -4.79585 eV 2 --> B + e( 5 - 6) = -2.13666 eV 2 --> A + e( 5 - 6) = -2.13666 eV 2 --> B + e( 7 - 8) = -0.13588 eV 2 --> A + e( 7 - 8) = -0.13588 eV 2 --> B + e( 9 - 10) = 2.43749 eV 2 --> A + e( 9 - 10) = 2.43749 eV 2 --> B + e( 11 - 12) = 3.52783 eV 2 --> A + e( 11 - 12) = 3.52783 eV 2 --> B + e( 13 - 14) = 4.42350 eV 2 --> A + e( 13 - 14) = 4.42350 eV 2 --> B + e( 15 - 16) = 4.82063 eV 2 --> A + e( 15 - 16) = 4.82063 eV 2 --> B + e( 17 - 18) = 6.02618 eV 2 --> A + e( 17 - 18) = 6.02618 eV 2 --> B + e( 19 - 20) = 6.72542 eV 2 --> A + e( 19 - 20) = 6.72542 eV 2 --> B + e( 21 - 22) = 7.06670 eV 2 --> A + e( 21 - 22) = 7.06670 eV 2 --> B + e( 23 - 24) = 7.70689 eV 2 --> A + e( 23 - 24) = 7.70689 eV 2 --> B + e( 25 - 26) = 8.62207 eV 2 --> A + e( 25 - 26) = 8.62207 eV 2 --> B + e( 27 - 28) = 9.02546 eV 2 --> A + e( 27 - 28) = 9.02546 eV 2 --> B + e( 29 - 30) = 10.11140 eV 2 --> A + e( 29 - 30) = 10.11140 eV 2 --> B + e( 31 - 32) = 10.69697 eV 2 --> A + e( 31 - 32) = 10.69697 eV 2 --> B + e( 33 - 34) = 18.81951 eV 2 --> A + e( 33 - 34) = 18.81951 eV 2 --> B + e( 35 - 36) = 21.31068 eV 2 --> A + e( 35 - 36) = 21.31068 eV 2 --> B + e( 37 - 38) = 21.39053 eV 2 --> A + e( 37 - 38) = 21.39053 eV 2 --> B + e( 39 - 40) = 22.55745 eV 2 --> A + e( 39 - 40) = 22.55745 eV 2 --> B + e( 41 - 42) = 22.59368 eV 2 --> A + e( 41 - 42) = 22.59368 eV 2 --> B + e( 43 - 44) = 24.07612 eV 2 --> A + e( 43 - 44) = 24.07612 eV 2 --> B + e( 45 - 46) = 24.27777 eV 2 --> A + e( 45 - 46) = 24.27777 eV 2 --> B + e( 47 - 48) = 24.31967 eV 2 --> A + e( 47 - 48) = 24.31967 eV 2 --> B + e( 49 - 50) = 24.38486 eV 2 --> A + e( 49 - 50) = 24.38486 eV 2 --> B + e( 51 - 52) = 25.01525 eV 2 --> A + e( 51 - 52) = 25.01525 eV 2 --> B + e( 53 - 54) = 25.07387 eV 2 --> A + e( 53 - 54) = 25.07387 eV 2 --> B + e( 55 - 56) = 26.03285 eV 2 --> A + e( 55 - 56) = 26.03285 eV 2 --> B + e( 57 - 58) = 26.17529 eV 2 --> A + e( 57 - 58) = 26.17529 eV 2 --> B + e( 59 - 60) = 26.99253 eV 2 --> A + e( 59 - 60) = 26.99253 eV 2 --> B + e( 61 - 62) = 27.16128 eV 2 --> A + e( 61 - 62) = 27.16128 eV 2 --> B + e( 63 - 64) = 27.69562 eV 2 --> A + e( 63 - 64) = 27.69562 eV 2 --> B + e( 65 - 66) = 31.53834 eV 2 --> A + e( 65 - 66) = 31.53834 eV 2 --> B + e( 67 - 68) = 32.61145 eV 2 --> A + e( 67 - 68) = 32.61145 eV 2 --> B + e( 69 - 70) = 33.90106 eV 2 --> A + e( 69 - 70) = 33.90106 eV 2 --> B + e( 71 - 72) = 34.15977 eV 2 --> A + e( 71 - 72) = 34.15977 eV 2 --> B + e( 73 - 74) = 34.46259 eV 2 --> A + e( 73 - 74) = 34.46259 eV 2 --> B + e( 75 - 76) = 35.34685 eV 2 --> A + e( 75 - 76) = 35.34685 eV 2 --> B + e( 77 - 78) = 35.80368 eV 2 --> A + e( 77 - 78) = 35.80368 eV 2 --> B + e( 79 - 80) = 36.20145 eV 2 --> A + e( 79 - 80) = 36.20145 eV 2 --> B + e( 81 - 82) = 38.26549 eV 2 --> A + e( 81 - 82) = 38.26549 eV 2 --> B + e( 83 - 84) = 38.94466 eV 2 --> A + e( 83 - 84) = 38.94466 eV 2 --> B + e( 85 - 86) = 40.84013 eV 2 --> A + e( 85 - 86) = 40.84013 eV 2 --> B + e( 87 - 88) = 41.43328 eV 2 --> A + e( 87 - 88) = 41.43328 eV 2 --> B + e( 89 - 90) = 45.73640 eV 2 --> A + e( 89 - 90) = 45.73640 eV 2 --> B + e( 91 - 92) = 46.19725 eV 2 --> A + e( 91 - 92) = 46.19725 eV 2 --> B + e( 93 - 94) = 46.40445 eV 2 --> A + e( 93 - 94) = 46.40445 eV 2 --> B + e( 95 - 96) = 46.60312 eV 2 --> A + e( 95 - 96) = 46.60312 eV 2 --> B + e( 97 - 98) = 46.83610 eV 2 --> A + e( 97 - 98) = 46.83610 eV 2 --> B + e( 99 -100) = 47.55921 eV 2 --> A + e( 99 -100) = 47.55921 eV 2 --> B + e(101 -102) = 51.46058 eV 2 --> A + e(101 -102) = 51.46058 eV 2 --> B + e(103 -104) = 52.80294 eV 2 --> A + e(103 -104) = 52.80294 eV 2 --> B + e(105 -106) = 53.40571 eV 2 --> A + e(105 -106) = 53.40571 eV 2 --> B + e(107 -108) = 53.83676 eV 2 --> A + e(107 -108) = 53.83676 eV 2 --> B + e(109 -110) = 53.83760 eV 2 --> A + e(109 -110) = 53.83760 eV 2 --> B + e(111 -112) = 54.83148 eV 2 --> A + e(111 -112) = 54.83148 eV 2 --> B + e(113 -114) = 54.86634 eV 2 --> A + e(113 -114) = 54.86634 eV 2 --> B + e(115 -116) = 55.35463 eV 2 --> A + e(115 -116) = 55.35463 eV 2 --> B + e(117 -118) = 56.15902 eV 2 --> A + e(117 -118) = 56.15902 eV 2 --> B + e(119 -120) = 56.81508 eV 2 --> A + e(119 -120) = 56.81508 eV 2 --> B + e(121 -122) = 57.33869 eV 2 --> A + e(121 -122) = 57.33869 eV 2 --> B + e(123 -124) = 57.87423 eV 2 --> A + e(123 -124) = 57.87423 eV 2 --> B + e(125 -126) = 58.38774 eV 2 --> A + e(125 -126) = 58.38774 eV 2 --> B + e(127 -128) = 58.84482 eV 2 --> A + e(127 -128) = 58.84482 eV 2 --> B + e(129 -130) = 59.50942 eV 2 --> A + e(129 -130) = 59.50942 eV 2 --> B + e(131 -132) = 59.99917 eV 2 --> A + e(131 -132) = 59.99917 eV 2 --> B + e(133 -134) = 63.53266 eV 2 --> A + e(133 -134) = 63.53266 eV 2 --> B + e(135 -136) = 64.45641 eV 2 --> A + e(135 -136) = 64.45641 eV 2 --> B + e(137 -138) = 64.55685 eV 2 --> A + e(137 -138) = 64.55685 eV 2 --> B + e(139 -140) = 65.68269 eV 2 --> A + e(139 -140) = 65.68269 eV 2 --> B + e(141 -142) = 65.88860 eV 2 --> A + e(141 -142) = 65.88860 eV 2 --> B + e(143 -144) = 67.54477 eV 2 --> A + e(143 -144) = 67.54477 eV 2 --> B + e(145 -146) = 67.56522 eV 2 --> A + e(145 -146) = 67.56522 eV 2 --> B + e(147 -148) = 67.70862 eV 2 --> A + e(147 -148) = 67.70862 eV 2 --> B + e(149 -150) = 68.34907 eV 2 --> A + e(149 -150) = 68.34907 eV 2 --> B + e(151 -152) = 69.07237 eV 2 --> A + e(151 -152) = 69.07237 eV 2 --> B + e(153 -154) = 69.45613 eV 2 --> A + e(153 -154) = 69.45613 eV 2 --> B + e(155 -156) = 70.54270 eV 2 --> A + e(155 -156) = 70.54270 eV 2 --> B + e(157 -158) = 70.64381 eV 2 --> A + e(157 -158) = 70.64381 eV 2 --> B + e(159 -160) = 70.68187 eV 2 --> A + e(159 -160) = 70.68187 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16667, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.58175 eV 2 --> A + e( 1 - 2) = -5.58175 eV 2 --> B + e( 3 - 4) = -4.84518 eV 2 --> A + e( 3 - 4) = -4.84518 eV 2 --> B + e( 5 - 6) = -2.04924 eV 2 --> A + e( 5 - 6) = -2.04924 eV 2 --> B + e( 7 - 8) = -0.22672 eV 2 --> A + e( 7 - 8) = -0.22672 eV 2 --> B + e( 9 - 10) = 2.48516 eV 2 --> A + e( 9 - 10) = 2.48516 eV 2 --> B + e( 11 - 12) = 3.47385 eV 2 --> A + e( 11 - 12) = 3.47385 eV 2 --> B + e( 13 - 14) = 4.41921 eV 2 --> A + e( 13 - 14) = 4.41921 eV 2 --> B + e( 15 - 16) = 4.78391 eV 2 --> A + e( 15 - 16) = 4.78391 eV 2 --> B + e( 17 - 18) = 6.10161 eV 2 --> A + e( 17 - 18) = 6.10161 eV 2 --> B + e( 19 - 20) = 6.83084 eV 2 --> A + e( 19 - 20) = 6.83084 eV 2 --> B + e( 21 - 22) = 7.14044 eV 2 --> A + e( 21 - 22) = 7.14044 eV 2 --> B + e( 23 - 24) = 7.63186 eV 2 --> A + e( 23 - 24) = 7.63186 eV 2 --> B + e( 25 - 26) = 8.56115 eV 2 --> A + e( 25 - 26) = 8.56115 eV 2 --> B + e( 27 - 28) = 8.93059 eV 2 --> A + e( 27 - 28) = 8.93059 eV 2 --> B + e( 29 - 30) = 10.15343 eV 2 --> A + e( 29 - 30) = 10.15343 eV 2 --> B + e( 31 - 32) = 10.68815 eV 2 --> A + e( 31 - 32) = 10.68815 eV 2 --> B + e( 33 - 34) = 18.91339 eV 2 --> A + e( 33 - 34) = 18.91339 eV 2 --> B + e( 35 - 36) = 21.26141 eV 2 --> A + e( 35 - 36) = 21.26141 eV 2 --> B + e( 37 - 38) = 21.34192 eV 2 --> A + e( 37 - 38) = 21.34192 eV 2 --> B + e( 39 - 40) = 22.51419 eV 2 --> A + e( 39 - 40) = 22.51419 eV 2 --> B + e( 41 - 42) = 22.63825 eV 2 --> A + e( 41 - 42) = 22.63825 eV 2 --> B + e( 43 - 44) = 24.09040 eV 2 --> A + e( 43 - 44) = 24.09040 eV 2 --> B + e( 45 - 46) = 24.24379 eV 2 --> A + e( 45 - 46) = 24.24379 eV 2 --> B + e( 47 - 48) = 24.31085 eV 2 --> A + e( 47 - 48) = 24.31085 eV 2 --> B + e( 49 - 50) = 24.41640 eV 2 --> A + e( 49 - 50) = 24.41640 eV 2 --> B + e( 51 - 52) = 25.01451 eV 2 --> A + e( 51 - 52) = 25.01451 eV 2 --> B + e( 53 - 54) = 25.06242 eV 2 --> A + e( 53 - 54) = 25.06242 eV 2 --> B + e( 55 - 56) = 26.07057 eV 2 --> A + e( 55 - 56) = 26.07057 eV 2 --> B + e( 57 - 58) = 26.08600 eV 2 --> A + e( 57 - 58) = 26.08600 eV 2 --> B + e( 59 - 60) = 26.95077 eV 2 --> A + e( 59 - 60) = 26.95077 eV 2 --> B + e( 61 - 62) = 27.25205 eV 2 --> A + e( 61 - 62) = 27.25205 eV 2 --> B + e( 63 - 64) = 27.77163 eV 2 --> A + e( 63 - 64) = 27.77163 eV 2 --> B + e( 65 - 66) = 31.48970 eV 2 --> A + e( 65 - 66) = 31.48970 eV 2 --> B + e( 67 - 68) = 32.49585 eV 2 --> A + e( 67 - 68) = 32.49585 eV 2 --> B + e( 69 - 70) = 33.92795 eV 2 --> A + e( 69 - 70) = 33.92795 eV 2 --> B + e( 71 - 72) = 34.16840 eV 2 --> A + e( 71 - 72) = 34.16840 eV 2 --> B + e( 73 - 74) = 34.51860 eV 2 --> A + e( 73 - 74) = 34.51860 eV 2 --> B + e( 75 - 76) = 35.32137 eV 2 --> A + e( 75 - 76) = 35.32137 eV 2 --> B + e( 77 - 78) = 35.88037 eV 2 --> A + e( 77 - 78) = 35.88037 eV 2 --> B + e( 79 - 80) = 36.23951 eV 2 --> A + e( 79 - 80) = 36.23951 eV 2 --> B + e( 81 - 82) = 38.31785 eV 2 --> A + e( 81 - 82) = 38.31785 eV 2 --> B + e( 83 - 84) = 39.01507 eV 2 --> A + e( 83 - 84) = 39.01507 eV 2 --> B + e( 85 - 86) = 40.67528 eV 2 --> A + e( 85 - 86) = 40.67528 eV 2 --> B + e( 87 - 88) = 41.29343 eV 2 --> A + e( 87 - 88) = 41.29343 eV 2 --> B + e( 89 - 90) = 45.80522 eV 2 --> A + e( 89 - 90) = 45.80522 eV 2 --> B + e( 91 - 92) = 46.23371 eV 2 --> A + e( 91 - 92) = 46.23371 eV 2 --> B + e( 93 - 94) = 46.43378 eV 2 --> A + e( 93 - 94) = 46.43378 eV 2 --> B + e( 95 - 96) = 46.59071 eV 2 --> A + e( 95 - 96) = 46.59071 eV 2 --> B + e( 97 - 98) = 46.83399 eV 2 --> A + e( 97 - 98) = 46.83399 eV 2 --> B + e( 99 -100) = 47.47533 eV 2 --> A + e( 99 -100) = 47.47533 eV 2 --> B + e(101 -102) = 51.56540 eV 2 --> A + e(101 -102) = 51.56540 eV 2 --> B + e(103 -104) = 53.08293 eV 2 --> A + e(103 -104) = 53.08293 eV 2 --> B + e(105 -106) = 53.36924 eV 2 --> A + e(105 -106) = 53.36924 eV 2 --> B + e(107 -108) = 53.71543 eV 2 --> A + e(107 -108) = 53.71543 eV 2 --> B + e(109 -110) = 53.78057 eV 2 --> A + e(109 -110) = 53.78057 eV 2 --> B + e(111 -112) = 54.86254 eV 2 --> A + e(111 -112) = 54.86254 eV 2 --> B + e(113 -114) = 54.86924 eV 2 --> A + e(113 -114) = 54.86924 eV 2 --> B + e(115 -116) = 55.31428 eV 2 --> A + e(115 -116) = 55.31428 eV 2 --> B + e(117 -118) = 56.03804 eV 2 --> A + e(117 -118) = 56.03804 eV 2 --> B + e(119 -120) = 56.86253 eV 2 --> A + e(119 -120) = 56.86253 eV 2 --> B + e(121 -122) = 57.41893 eV 2 --> A + e(121 -122) = 57.41893 eV 2 --> B + e(123 -124) = 58.01537 eV 2 --> A + e(123 -124) = 58.01537 eV 2 --> B + e(125 -126) = 58.29524 eV 2 --> A + e(125 -126) = 58.29524 eV 2 --> B + e(127 -128) = 58.79548 eV 2 --> A + e(127 -128) = 58.79548 eV 2 --> B + e(129 -130) = 59.55381 eV 2 --> A + e(129 -130) = 59.55381 eV 2 --> B + e(131 -132) = 59.67474 eV 2 --> A + e(131 -132) = 59.67474 eV 2 --> B + e(133 -134) = 63.69384 eV 2 --> A + e(133 -134) = 63.69384 eV 2 --> B + e(135 -136) = 64.59428 eV 2 --> A + e(135 -136) = 64.59428 eV 2 --> B + e(137 -138) = 64.69152 eV 2 --> A + e(137 -138) = 64.69152 eV 2 --> B + e(139 -140) = 65.72291 eV 2 --> A + e(139 -140) = 65.72291 eV 2 --> B + e(141 -142) = 65.80060 eV 2 --> A + e(141 -142) = 65.80060 eV 2 --> B + e(143 -144) = 67.45962 eV 2 --> A + e(143 -144) = 67.45962 eV 2 --> B + e(145 -146) = 67.54209 eV 2 --> A + e(145 -146) = 67.54209 eV 2 --> B + e(147 -148) = 67.63871 eV 2 --> A + e(147 -148) = 67.63871 eV 2 --> B + e(149 -150) = 68.36372 eV 2 --> A + e(149 -150) = 68.36372 eV 2 --> B + e(151 -152) = 69.02079 eV 2 --> A + e(151 -152) = 69.02079 eV 2 --> B + e(153 -154) = 69.39426 eV 2 --> A + e(153 -154) = 69.39426 eV 2 --> B + e(155 -156) = 70.50501 eV 2 --> A + e(155 -156) = 70.50501 eV 2 --> B + e(157 -158) = 70.62853 eV 2 --> A + e(157 -158) = 70.62853 eV 2 --> B + e(159 -160) = 70.72368 eV 2 --> A + e(159 -160) = 70.72368 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.55639 eV 2 --> A + e( 1 - 2) = -5.55639 eV 2 --> B + e( 3 - 4) = -4.89305 eV 2 --> A + e( 3 - 4) = -4.89305 eV 2 --> B + e( 5 - 6) = -1.96120 eV 2 --> A + e( 5 - 6) = -1.96120 eV 2 --> B + e( 7 - 8) = -0.31799 eV 2 --> A + e( 7 - 8) = -0.31799 eV 2 --> B + e( 9 - 10) = 2.53275 eV 2 --> A + e( 9 - 10) = 2.53275 eV 2 --> B + e( 11 - 12) = 3.42045 eV 2 --> A + e( 11 - 12) = 3.42045 eV 2 --> B + e( 13 - 14) = 4.41784 eV 2 --> A + e( 13 - 14) = 4.41784 eV 2 --> B + e( 15 - 16) = 4.74870 eV 2 --> A + e( 15 - 16) = 4.74870 eV 2 --> B + e( 17 - 18) = 6.17792 eV 2 --> A + e( 17 - 18) = 6.17792 eV 2 --> B + e( 19 - 20) = 6.93710 eV 2 --> A + e( 19 - 20) = 6.93710 eV 2 --> B + e( 21 - 22) = 7.21503 eV 2 --> A + e( 21 - 22) = 7.21503 eV 2 --> B + e( 23 - 24) = 7.55670 eV 2 --> A + e( 23 - 24) = 7.55670 eV 2 --> B + e( 25 - 26) = 8.49851 eV 2 --> A + e( 25 - 26) = 8.49851 eV 2 --> B + e( 27 - 28) = 8.83400 eV 2 --> A + e( 27 - 28) = 8.83400 eV 2 --> B + e( 29 - 30) = 10.19475 eV 2 --> A + e( 29 - 30) = 10.19475 eV 2 --> B + e( 31 - 32) = 10.67805 eV 2 --> A + e( 31 - 32) = 10.67805 eV 2 --> B + e( 33 - 34) = 19.01053 eV 2 --> A + e( 33 - 34) = 19.01053 eV 2 --> B + e( 35 - 36) = 21.13451 eV 2 --> A + e( 35 - 36) = 21.13451 eV 2 --> B + e( 37 - 38) = 21.37627 eV 2 --> A + e( 37 - 38) = 21.37627 eV 2 --> B + e( 39 - 40) = 22.43616 eV 2 --> A + e( 39 - 40) = 22.43616 eV 2 --> B + e( 41 - 42) = 22.72245 eV 2 --> A + e( 41 - 42) = 22.72245 eV 2 --> B + e( 43 - 44) = 24.10407 eV 2 --> A + e( 43 - 44) = 24.10407 eV 2 --> B + e( 45 - 46) = 24.18275 eV 2 --> A + e( 45 - 46) = 24.18275 eV 2 --> B + e( 47 - 48) = 24.30185 eV 2 --> A + e( 47 - 48) = 24.30185 eV 2 --> B + e( 49 - 50) = 24.47640 eV 2 --> A + e( 49 - 50) = 24.47640 eV 2 --> B + e( 51 - 52) = 25.01386 eV 2 --> A + e( 51 - 52) = 25.01386 eV 2 --> B + e( 53 - 54) = 25.05603 eV 2 --> A + e( 53 - 54) = 25.05603 eV 2 --> B + e( 55 - 56) = 25.99706 eV 2 --> A + e( 55 - 56) = 25.99706 eV 2 --> B + e( 57 - 58) = 26.10958 eV 2 --> A + e( 57 - 58) = 26.10958 eV 2 --> B + e( 59 - 60) = 26.90804 eV 2 --> A + e( 59 - 60) = 26.90804 eV 2 --> B + e( 61 - 62) = 27.34256 eV 2 --> A + e( 61 - 62) = 27.34256 eV 2 --> B + e( 63 - 64) = 27.83929 eV 2 --> A + e( 63 - 64) = 27.83929 eV 2 --> B + e( 65 - 66) = 31.44928 eV 2 --> A + e( 65 - 66) = 31.44928 eV 2 --> B + e( 67 - 68) = 32.38314 eV 2 --> A + e( 67 - 68) = 32.38314 eV 2 --> B + e( 69 - 70) = 33.95456 eV 2 --> A + e( 69 - 70) = 33.95456 eV 2 --> B + e( 71 - 72) = 34.17681 eV 2 --> A + e( 71 - 72) = 34.17681 eV 2 --> B + e( 73 - 74) = 34.57374 eV 2 --> A + e( 73 - 74) = 34.57374 eV 2 --> B + e( 75 - 76) = 35.29457 eV 2 --> A + e( 75 - 76) = 35.29457 eV 2 --> B + e( 77 - 78) = 35.95283 eV 2 --> A + e( 77 - 78) = 35.95283 eV 2 --> B + e( 79 - 80) = 36.27351 eV 2 --> A + e( 79 - 80) = 36.27351 eV 2 --> B + e( 81 - 82) = 38.37949 eV 2 --> A + e( 81 - 82) = 38.37949 eV 2 --> B + e( 83 - 84) = 39.08999 eV 2 --> A + e( 83 - 84) = 39.08999 eV 2 --> B + e( 85 - 86) = 40.51251 eV 2 --> A + e( 85 - 86) = 40.51251 eV 2 --> B + e( 87 - 88) = 41.15463 eV 2 --> A + e( 87 - 88) = 41.15463 eV 2 --> B + e( 89 - 90) = 45.87209 eV 2 --> A + e( 89 - 90) = 45.87209 eV 2 --> B + e( 91 - 92) = 46.27311 eV 2 --> A + e( 91 - 92) = 46.27311 eV 2 --> B + e( 93 - 94) = 46.46331 eV 2 --> A + e( 93 - 94) = 46.46331 eV 2 --> B + e( 95 - 96) = 46.57645 eV 2 --> A + e( 95 - 96) = 46.57645 eV 2 --> B + e( 97 - 98) = 46.83094 eV 2 --> A + e( 97 - 98) = 46.83094 eV 2 --> B + e( 99 -100) = 47.39336 eV 2 --> A + e( 99 -100) = 47.39336 eV 2 --> B + e(101 -102) = 51.66982 eV 2 --> A + e(101 -102) = 51.66982 eV 2 --> B + e(103 -104) = 53.33960 eV 2 --> A + e(103 -104) = 53.33960 eV 2 --> B + e(105 -106) = 53.36180 eV 2 --> A + e(105 -106) = 53.36180 eV 2 --> B + e(107 -108) = 53.59581 eV 2 --> A + e(107 -108) = 53.59581 eV 2 --> B + e(109 -110) = 53.72538 eV 2 --> A + e(109 -110) = 53.72538 eV 2 --> B + e(111 -112) = 54.86418 eV 2 --> A + e(111 -112) = 54.86418 eV 2 --> B + e(113 -114) = 54.91367 eV 2 --> A + e(113 -114) = 54.91367 eV 2 --> B + e(115 -116) = 55.27849 eV 2 --> A + e(115 -116) = 55.27849 eV 2 --> B + e(117 -118) = 55.92261 eV 2 --> A + e(117 -118) = 55.92261 eV 2 --> B + e(119 -120) = 56.91194 eV 2 --> A + e(119 -120) = 56.91194 eV 2 --> B + e(121 -122) = 57.50520 eV 2 --> A + e(121 -122) = 57.50520 eV 2 --> B + e(123 -124) = 58.15427 eV 2 --> A + e(123 -124) = 58.15427 eV 2 --> B + e(125 -126) = 58.20365 eV 2 --> A + e(125 -126) = 58.20365 eV 2 --> B + e(127 -128) = 58.74391 eV 2 --> A + e(127 -128) = 58.74391 eV 2 --> B + e(129 -130) = 59.34995 eV 2 --> A + e(129 -130) = 59.34995 eV 2 --> B + e(131 -132) = 59.58309 eV 2 --> A + e(131 -132) = 59.58309 eV 2 --> B + e(133 -134) = 63.86245 eV 2 --> A + e(133 -134) = 63.86245 eV 2 --> B + e(135 -136) = 64.63373 eV 2 --> A + e(135 -136) = 64.63373 eV 2 --> B + e(137 -138) = 64.92609 eV 2 --> A + e(137 -138) = 64.92609 eV 2 --> B + e(139 -140) = 65.71710 eV 2 --> A + e(139 -140) = 65.71710 eV 2 --> B + e(141 -142) = 65.76607 eV 2 --> A + e(141 -142) = 65.76607 eV 2 --> B + e(143 -144) = 67.35891 eV 2 --> A + e(143 -144) = 67.35891 eV 2 --> B + e(145 -146) = 67.36948 eV 2 --> A + e(145 -146) = 67.36948 eV 2 --> B + e(147 -148) = 67.73410 eV 2 --> A + e(147 -148) = 67.73410 eV 2 --> B + e(149 -150) = 68.38929 eV 2 --> A + e(149 -150) = 68.38929 eV 2 --> B + e(151 -152) = 68.93892 eV 2 --> A + e(151 -152) = 68.93892 eV 2 --> B + e(153 -154) = 69.33111 eV 2 --> A + e(153 -154) = 69.33111 eV 2 --> B + e(155 -156) = 70.33243 eV 2 --> A + e(155 -156) = 70.33243 eV 2 --> B + e(157 -158) = 70.62837 eV 2 --> A + e(157 -158) = 70.62837 eV 2 --> B + e(159 -160) = 70.90985 eV 2 --> A + e(159 -160) = 70.90985 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18333, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.52981 eV 2 --> A + e( 1 - 2) = -5.52981 eV 2 --> B + e( 3 - 4) = -4.94004 eV 2 --> A + e( 3 - 4) = -4.94004 eV 2 --> B + e( 5 - 6) = -1.87258 eV 2 --> A + e( 5 - 6) = -1.87258 eV 2 --> B + e( 7 - 8) = -0.40952 eV 2 --> A + e( 7 - 8) = -0.40952 eV 2 --> B + e( 9 - 10) = 2.58025 eV 2 --> A + e( 9 - 10) = 2.58025 eV 2 --> B + e( 11 - 12) = 3.36762 eV 2 --> A + e( 11 - 12) = 3.36762 eV 2 --> B + e( 13 - 14) = 4.41925 eV 2 --> A + e( 13 - 14) = 4.41925 eV 2 --> B + e( 15 - 16) = 4.71504 eV 2 --> A + e( 15 - 16) = 4.71504 eV 2 --> B + e( 17 - 18) = 6.25392 eV 2 --> A + e( 17 - 18) = 6.25392 eV 2 --> B + e( 19 - 20) = 7.04452 eV 2 --> A + e( 19 - 20) = 7.04452 eV 2 --> B + e( 21 - 22) = 7.28917 eV 2 --> A + e( 21 - 22) = 7.28917 eV 2 --> B + e( 23 - 24) = 7.48096 eV 2 --> A + e( 23 - 24) = 7.48096 eV 2 --> B + e( 25 - 26) = 8.43430 eV 2 --> A + e( 25 - 26) = 8.43430 eV 2 --> B + e( 27 - 28) = 8.73580 eV 2 --> A + e( 27 - 28) = 8.73580 eV 2 --> B + e( 29 - 30) = 10.23433 eV 2 --> A + e( 29 - 30) = 10.23433 eV 2 --> B + e( 31 - 32) = 10.66565 eV 2 --> A + e( 31 - 32) = 10.66565 eV 2 --> B + e( 33 - 34) = 19.11076 eV 2 --> A + e( 33 - 34) = 19.11076 eV 2 --> B + e( 35 - 36) = 21.00584 eV 2 --> A + e( 35 - 36) = 21.00584 eV 2 --> B + e( 37 - 38) = 21.41366 eV 2 --> A + e( 37 - 38) = 21.41366 eV 2 --> B + e( 39 - 40) = 22.35987 eV 2 --> A + e( 39 - 40) = 22.35987 eV 2 --> B + e( 41 - 42) = 22.80587 eV 2 --> A + e( 41 - 42) = 22.80587 eV 2 --> B + e( 43 - 44) = 24.11354 eV 2 --> A + e( 43 - 44) = 24.11354 eV 2 --> B + e( 45 - 46) = 24.11719 eV 2 --> A + e( 45 - 46) = 24.11719 eV 2 --> B + e( 47 - 48) = 24.29368 eV 2 --> A + e( 47 - 48) = 24.29368 eV 2 --> B + e( 49 - 50) = 24.54409 eV 2 --> A + e( 49 - 50) = 24.54409 eV 2 --> B + e( 51 - 52) = 25.01331 eV 2 --> A + e( 51 - 52) = 25.01331 eV 2 --> B + e( 53 - 54) = 25.04860 eV 2 --> A + e( 53 - 54) = 25.04860 eV 2 --> B + e( 55 - 56) = 25.90615 eV 2 --> A + e( 55 - 56) = 25.90615 eV 2 --> B + e( 57 - 58) = 26.15010 eV 2 --> A + e( 57 - 58) = 26.15010 eV 2 --> B + e( 59 - 60) = 26.86450 eV 2 --> A + e( 59 - 60) = 26.86450 eV 2 --> B + e( 61 - 62) = 27.43179 eV 2 --> A + e( 61 - 62) = 27.43179 eV 2 --> B + e( 63 - 64) = 27.89762 eV 2 --> A + e( 63 - 64) = 27.89762 eV 2 --> B + e( 65 - 66) = 31.41800 eV 2 --> A + e( 65 - 66) = 31.41800 eV 2 --> B + e( 67 - 68) = 32.27451 eV 2 --> A + e( 67 - 68) = 32.27451 eV 2 --> B + e( 69 - 70) = 33.98067 eV 2 --> A + e( 69 - 70) = 33.98067 eV 2 --> B + e( 71 - 72) = 34.18244 eV 2 --> A + e( 71 - 72) = 34.18244 eV 2 --> B + e( 73 - 74) = 34.62657 eV 2 --> A + e( 73 - 74) = 34.62657 eV 2 --> B + e( 75 - 76) = 35.26646 eV 2 --> A + e( 75 - 76) = 35.26646 eV 2 --> B + e( 77 - 78) = 36.02055 eV 2 --> A + e( 77 - 78) = 36.02055 eV 2 --> B + e( 79 - 80) = 36.30353 eV 2 --> A + e( 79 - 80) = 36.30353 eV 2 --> B + e( 81 - 82) = 38.44534 eV 2 --> A + e( 81 - 82) = 38.44534 eV 2 --> B + e( 83 - 84) = 39.16961 eV 2 --> A + e( 83 - 84) = 39.16961 eV 2 --> B + e( 85 - 86) = 40.35234 eV 2 --> A + e( 85 - 86) = 40.35234 eV 2 --> B + e( 87 - 88) = 41.01682 eV 2 --> A + e( 87 - 88) = 41.01682 eV 2 --> B + e( 89 - 90) = 45.93708 eV 2 --> A + e( 89 - 90) = 45.93708 eV 2 --> B + e( 91 - 92) = 46.31517 eV 2 --> A + e( 91 - 92) = 46.31517 eV 2 --> B + e( 93 - 94) = 46.49285 eV 2 --> A + e( 93 - 94) = 46.49285 eV 2 --> B + e( 95 - 96) = 46.56018 eV 2 --> A + e( 95 - 96) = 46.56018 eV 2 --> B + e( 97 - 98) = 46.82529 eV 2 --> A + e( 97 - 98) = 46.82529 eV 2 --> B + e( 99 -100) = 47.31316 eV 2 --> A + e( 99 -100) = 47.31316 eV 2 --> B + e(101 -102) = 51.77388 eV 2 --> A + e(101 -102) = 51.77388 eV 2 --> B + e(103 -104) = 53.31597 eV 2 --> A + e(103 -104) = 53.31597 eV 2 --> B + e(105 -106) = 53.47856 eV 2 --> A + e(105 -106) = 53.47856 eV 2 --> B + e(107 -108) = 53.63564 eV 2 --> A + e(107 -108) = 53.63564 eV 2 --> B + e(109 -110) = 53.67161 eV 2 --> A + e(109 -110) = 53.67161 eV 2 --> B + e(111 -112) = 54.87141 eV 2 --> A + e(111 -112) = 54.87141 eV 2 --> B + e(113 -114) = 54.96761 eV 2 --> A + e(113 -114) = 54.96761 eV 2 --> B + e(115 -116) = 55.23821 eV 2 --> A + e(115 -116) = 55.23821 eV 2 --> B + e(117 -118) = 55.81303 eV 2 --> A + e(117 -118) = 55.81303 eV 2 --> B + e(119 -120) = 56.96344 eV 2 --> A + e(119 -120) = 56.96344 eV 2 --> B + e(121 -122) = 57.58558 eV 2 --> A + e(121 -122) = 57.58558 eV 2 --> B + e(123 -124) = 58.11329 eV 2 --> A + e(123 -124) = 58.11329 eV 2 --> B + e(125 -126) = 58.29050 eV 2 --> A + e(125 -126) = 58.29050 eV 2 --> B + e(127 -128) = 58.69015 eV 2 --> A + e(127 -128) = 58.69015 eV 2 --> B + e(129 -130) = 59.02448 eV 2 --> A + e(129 -130) = 59.02448 eV 2 --> B + e(131 -132) = 59.59790 eV 2 --> A + e(131 -132) = 59.59790 eV 2 --> B + e(133 -134) = 64.03847 eV 2 --> A + e(133 -134) = 64.03847 eV 2 --> B + e(135 -136) = 64.67517 eV 2 --> A + e(135 -136) = 64.67517 eV 2 --> B + e(137 -138) = 65.15889 eV 2 --> A + e(137 -138) = 65.15889 eV 2 --> B + e(139 -140) = 65.63560 eV 2 --> A + e(139 -140) = 65.63560 eV 2 --> B + e(141 -142) = 65.81215 eV 2 --> A + e(141 -142) = 65.81215 eV 2 --> B + e(143 -144) = 67.19108 eV 2 --> A + e(143 -144) = 67.19108 eV 2 --> B + e(145 -146) = 67.26434 eV 2 --> A + e(145 -146) = 67.26434 eV 2 --> B + e(147 -148) = 67.83059 eV 2 --> A + e(147 -148) = 67.83059 eV 2 --> B + e(149 -150) = 68.42555 eV 2 --> A + e(149 -150) = 68.42555 eV 2 --> B + e(151 -152) = 68.82814 eV 2 --> A + e(151 -152) = 68.82814 eV 2 --> B + e(153 -154) = 69.26276 eV 2 --> A + e(153 -154) = 69.26276 eV 2 --> B + e(155 -156) = 70.16467 eV 2 --> A + e(155 -156) = 70.16467 eV 2 --> B + e(157 -158) = 70.64391 eV 2 --> A + e(157 -158) = 70.64391 eV 2 --> B + e(159 -160) = 71.09944 eV 2 --> A + e(159 -160) = 71.09944 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19167, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.50200 eV 2 --> A + e( 1 - 2) = -5.50200 eV 2 --> B + e( 3 - 4) = -4.98586 eV 2 --> A + e( 3 - 4) = -4.98586 eV 2 --> B + e( 5 - 6) = -1.78363 eV 2 --> A + e( 5 - 6) = -1.78363 eV 2 --> B + e( 7 - 8) = -0.50149 eV 2 --> A + e( 7 - 8) = -0.50149 eV 2 --> B + e( 9 - 10) = 2.62771 eV 2 --> A + e( 9 - 10) = 2.62771 eV 2 --> B + e( 11 - 12) = 3.31521 eV 2 --> A + e( 11 - 12) = 3.31521 eV 2 --> B + e( 13 - 14) = 4.42263 eV 2 --> A + e( 13 - 14) = 4.42263 eV 2 --> B + e( 15 - 16) = 4.68260 eV 2 --> A + e( 15 - 16) = 4.68260 eV 2 --> B + e( 17 - 18) = 6.33015 eV 2 --> A + e( 17 - 18) = 6.33015 eV 2 --> B + e( 19 - 20) = 7.15194 eV 2 --> A + e( 19 - 20) = 7.15194 eV 2 --> B + e( 21 - 22) = 7.36340 eV 2 --> A + e( 21 - 22) = 7.36340 eV 2 --> B + e( 23 - 24) = 7.40493 eV 2 --> A + e( 23 - 24) = 7.40493 eV 2 --> B + e( 25 - 26) = 8.36865 eV 2 --> A + e( 25 - 26) = 8.36865 eV 2 --> B + e( 27 - 28) = 8.63611 eV 2 --> A + e( 27 - 28) = 8.63611 eV 2 --> B + e( 29 - 30) = 10.27263 eV 2 --> A + e( 29 - 30) = 10.27263 eV 2 --> B + e( 31 - 32) = 10.65127 eV 2 --> A + e( 31 - 32) = 10.65127 eV 2 --> B + e( 33 - 34) = 19.21393 eV 2 --> A + e( 33 - 34) = 19.21393 eV 2 --> B + e( 35 - 36) = 20.87754 eV 2 --> A + e( 35 - 36) = 20.87754 eV 2 --> B + e( 37 - 38) = 21.45402 eV 2 --> A + e( 37 - 38) = 21.45402 eV 2 --> B + e( 39 - 40) = 22.28484 eV 2 --> A + e( 39 - 40) = 22.28484 eV 2 --> B + e( 41 - 42) = 22.88990 eV 2 --> A + e( 41 - 42) = 22.88990 eV 2 --> B + e( 43 - 44) = 24.04083 eV 2 --> A + e( 43 - 44) = 24.04083 eV 2 --> B + e( 45 - 46) = 24.12987 eV 2 --> A + e( 45 - 46) = 24.12987 eV 2 --> B + e( 47 - 48) = 24.28399 eV 2 --> A + e( 47 - 48) = 24.28399 eV 2 --> B + e( 49 - 50) = 24.61582 eV 2 --> A + e( 49 - 50) = 24.61582 eV 2 --> B + e( 51 - 52) = 25.01289 eV 2 --> A + e( 51 - 52) = 25.01289 eV 2 --> B + e( 53 - 54) = 25.04220 eV 2 --> A + e( 53 - 54) = 25.04220 eV 2 --> B + e( 55 - 56) = 25.81483 eV 2 --> A + e( 55 - 56) = 25.81483 eV 2 --> B + e( 57 - 58) = 26.19106 eV 2 --> A + e( 57 - 58) = 26.19106 eV 2 --> B + e( 59 - 60) = 26.81864 eV 2 --> A + e( 59 - 60) = 26.81864 eV 2 --> B + e( 61 - 62) = 27.51688 eV 2 --> A + e( 61 - 62) = 27.51688 eV 2 --> B + e( 63 - 64) = 27.94569 eV 2 --> A + e( 63 - 64) = 27.94569 eV 2 --> B + e( 65 - 66) = 31.39552 eV 2 --> A + e( 65 - 66) = 31.39552 eV 2 --> B + e( 67 - 68) = 32.16717 eV 2 --> A + e( 67 - 68) = 32.16717 eV 2 --> B + e( 69 - 70) = 34.00609 eV 2 --> A + e( 69 - 70) = 34.00609 eV 2 --> B + e( 71 - 72) = 34.18612 eV 2 --> A + e( 71 - 72) = 34.18612 eV 2 --> B + e( 73 - 74) = 34.67778 eV 2 --> A + e( 73 - 74) = 34.67778 eV 2 --> B + e( 75 - 76) = 35.23703 eV 2 --> A + e( 75 - 76) = 35.23703 eV 2 --> B + e( 77 - 78) = 36.08228 eV 2 --> A + e( 77 - 78) = 36.08228 eV 2 --> B + e( 79 - 80) = 36.32803 eV 2 --> A + e( 79 - 80) = 36.32803 eV 2 --> B + e( 81 - 82) = 38.51798 eV 2 --> A + e( 81 - 82) = 38.51798 eV 2 --> B + e( 83 - 84) = 39.25402 eV 2 --> A + e( 83 - 84) = 39.25402 eV 2 --> B + e( 85 - 86) = 40.19525 eV 2 --> A + e( 85 - 86) = 40.19525 eV 2 --> B + e( 87 - 88) = 40.87981 eV 2 --> A + e( 87 - 88) = 40.87981 eV 2 --> B + e( 89 - 90) = 45.99808 eV 2 --> A + e( 89 - 90) = 45.99808 eV 2 --> B + e( 91 - 92) = 46.35991 eV 2 --> A + e( 91 - 92) = 46.35991 eV 2 --> B + e( 93 - 94) = 46.52222 eV 2 --> A + e( 93 - 94) = 46.52222 eV 2 --> B + e( 95 - 96) = 46.54169 eV 2 --> A + e( 95 - 96) = 46.54169 eV 2 --> B + e( 97 - 98) = 46.81762 eV 2 --> A + e( 97 - 98) = 46.81762 eV 2 --> B + e( 99 -100) = 47.23484 eV 2 --> A + e( 99 -100) = 47.23484 eV 2 --> B + e(101 -102) = 51.87758 eV 2 --> A + e(101 -102) = 51.87758 eV 2 --> B + e(103 -104) = 53.29860 eV 2 --> A + e(103 -104) = 53.29860 eV 2 --> B + e(105 -106) = 53.36347 eV 2 --> A + e(105 -106) = 53.36347 eV 2 --> B + e(107 -108) = 53.61969 eV 2 --> A + e(107 -108) = 53.61969 eV 2 --> B + e(109 -110) = 53.89920 eV 2 --> A + e(109 -110) = 53.89920 eV 2 --> B + e(111 -112) = 54.88426 eV 2 --> A + e(111 -112) = 54.88426 eV 2 --> B + e(113 -114) = 55.03632 eV 2 --> A + e(113 -114) = 55.03632 eV 2 --> B + e(115 -116) = 55.19773 eV 2 --> A + e(115 -116) = 55.19773 eV 2 --> B + e(117 -118) = 55.70867 eV 2 --> A + e(117 -118) = 55.70867 eV 2 --> B + e(119 -120) = 57.01610 eV 2 --> A + e(119 -120) = 57.01610 eV 2 --> B + e(121 -122) = 57.66505 eV 2 --> A + e(121 -122) = 57.66505 eV 2 --> B + e(123 -124) = 58.02439 eV 2 --> A + e(123 -124) = 58.02439 eV 2 --> B + e(125 -126) = 58.42284 eV 2 --> A + e(125 -126) = 58.42284 eV 2 --> B + e(127 -128) = 58.63426 eV 2 --> A + e(127 -128) = 58.63426 eV 2 --> B + e(129 -130) = 58.69895 eV 2 --> A + e(129 -130) = 58.69895 eV 2 --> B + e(131 -132) = 59.59638 eV 2 --> A + e(131 -132) = 59.59638 eV 2 --> B + e(133 -134) = 64.22044 eV 2 --> A + e(133 -134) = 64.22044 eV 2 --> B + e(135 -136) = 64.71865 eV 2 --> A + e(135 -136) = 64.71865 eV 2 --> B + e(137 -138) = 65.38703 eV 2 --> A + e(137 -138) = 65.38703 eV 2 --> B + e(139 -140) = 65.55707 eV 2 --> A + e(139 -140) = 65.55707 eV 2 --> B + e(141 -142) = 65.86094 eV 2 --> A + e(141 -142) = 65.86094 eV 2 --> B + e(143 -144) = 67.00702 eV 2 --> A + e(143 -144) = 67.00702 eV 2 --> B + e(145 -146) = 67.17712 eV 2 --> A + e(145 -146) = 67.17712 eV 2 --> B + e(147 -148) = 67.92782 eV 2 --> A + e(147 -148) = 67.92782 eV 2 --> B + e(149 -150) = 68.47076 eV 2 --> A + e(149 -150) = 68.47076 eV 2 --> B + e(151 -152) = 68.69178 eV 2 --> A + e(151 -152) = 68.69178 eV 2 --> B + e(153 -154) = 69.19077 eV 2 --> A + e(153 -154) = 69.19077 eV 2 --> B + e(155 -156) = 70.00214 eV 2 --> A + e(155 -156) = 70.00214 eV 2 --> B + e(157 -158) = 70.67318 eV 2 --> A + e(157 -158) = 70.67318 eV 2 --> B + e(159 -160) = 71.29291 eV 2 --> A + e(159 -160) = 71.29291 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.47297 eV 2 --> A + e( 1 - 2) = -5.47297 eV 2 --> B + e( 3 - 4) = -5.03050 eV 2 --> A + e( 3 - 4) = -5.03050 eV 2 --> B + e( 5 - 6) = -1.69389 eV 2 --> A + e( 5 - 6) = -1.69389 eV 2 --> B + e( 7 - 8) = -0.59368 eV 2 --> A + e( 7 - 8) = -0.59368 eV 2 --> B + e( 9 - 10) = 2.67519 eV 2 --> A + e( 9 - 10) = 2.67519 eV 2 --> B + e( 11 - 12) = 3.26350 eV 2 --> A + e( 11 - 12) = 3.26350 eV 2 --> B + e( 13 - 14) = 4.42830 eV 2 --> A + e( 13 - 14) = 4.42830 eV 2 --> B + e( 15 - 16) = 4.65275 eV 2 --> A + e( 15 - 16) = 4.65275 eV 2 --> B + e( 17 - 18) = 6.40657 eV 2 --> A + e( 17 - 18) = 6.40657 eV 2 --> B + e( 19 - 20) = 7.25974 eV 2 --> A + e( 19 - 20) = 7.25974 eV 2 --> B + e( 21 - 22) = 7.32883 eV 2 --> A + e( 21 - 22) = 7.32883 eV 2 --> B + e( 23 - 24) = 7.43766 eV 2 --> A + e( 23 - 24) = 7.43766 eV 2 --> B + e( 25 - 26) = 8.30273 eV 2 --> A + e( 25 - 26) = 8.30273 eV 2 --> B + e( 27 - 28) = 8.53504 eV 2 --> A + e( 27 - 28) = 8.53504 eV 2 --> B + e( 29 - 30) = 10.30962 eV 2 --> A + e( 29 - 30) = 10.30962 eV 2 --> B + e( 31 - 32) = 10.63495 eV 2 --> A + e( 31 - 32) = 10.63495 eV 2 --> B + e( 33 - 34) = 19.32004 eV 2 --> A + e( 33 - 34) = 19.32004 eV 2 --> B + e( 35 - 36) = 20.74979 eV 2 --> A + e( 35 - 36) = 20.74979 eV 2 --> B + e( 37 - 38) = 21.49732 eV 2 --> A + e( 37 - 38) = 21.49732 eV 2 --> B + e( 39 - 40) = 22.21149 eV 2 --> A + e( 39 - 40) = 22.21149 eV 2 --> B + e( 41 - 42) = 22.97437 eV 2 --> A + e( 41 - 42) = 22.97437 eV 2 --> B + e( 43 - 44) = 23.96590 eV 2 --> A + e( 43 - 44) = 23.96590 eV 2 --> B + e( 45 - 46) = 24.14236 eV 2 --> A + e( 45 - 46) = 24.14236 eV 2 --> B + e( 47 - 48) = 24.27405 eV 2 --> A + e( 47 - 48) = 24.27405 eV 2 --> B + e( 49 - 50) = 24.69057 eV 2 --> A + e( 49 - 50) = 24.69057 eV 2 --> B + e( 51 - 52) = 25.01461 eV 2 --> A + e( 51 - 52) = 25.01461 eV 2 --> B + e( 53 - 54) = 25.03671 eV 2 --> A + e( 53 - 54) = 25.03671 eV 2 --> B + e( 55 - 56) = 25.72335 eV 2 --> A + e( 55 - 56) = 25.72335 eV 2 --> B + e( 57 - 58) = 26.23287 eV 2 --> A + e( 57 - 58) = 26.23287 eV 2 --> B + e( 59 - 60) = 26.77392 eV 2 --> A + e( 59 - 60) = 26.77392 eV 2 --> B + e( 61 - 62) = 27.59826 eV 2 --> A + e( 61 - 62) = 27.59826 eV 2 --> B + e( 63 - 64) = 27.98410 eV 2 --> A + e( 63 - 64) = 27.98410 eV 2 --> B + e( 65 - 66) = 31.38689 eV 2 --> A + e( 65 - 66) = 31.38689 eV 2 --> B + e( 67 - 68) = 32.06342 eV 2 --> A + e( 67 - 68) = 32.06342 eV 2 --> B + e( 69 - 70) = 34.03060 eV 2 --> A + e( 69 - 70) = 34.03060 eV 2 --> B + e( 71 - 72) = 34.18765 eV 2 --> A + e( 71 - 72) = 34.18765 eV 2 --> B + e( 73 - 74) = 34.72741 eV 2 --> A + e( 73 - 74) = 34.72741 eV 2 --> B + e( 75 - 76) = 35.20634 eV 2 --> A + e( 75 - 76) = 35.20634 eV 2 --> B + e( 77 - 78) = 36.13931 eV 2 --> A + e( 77 - 78) = 36.13931 eV 2 --> B + e( 79 - 80) = 36.34753 eV 2 --> A + e( 79 - 80) = 36.34753 eV 2 --> B + e( 81 - 82) = 38.59745 eV 2 --> A + e( 81 - 82) = 38.59745 eV 2 --> B + e( 83 - 84) = 39.34356 eV 2 --> A + e( 83 - 84) = 39.34356 eV 2 --> B + e( 85 - 86) = 40.04166 eV 2 --> A + e( 85 - 86) = 40.04166 eV 2 --> B + e( 87 - 88) = 40.74417 eV 2 --> A + e( 87 - 88) = 40.74417 eV 2 --> B + e( 89 - 90) = 46.05611 eV 2 --> A + e( 89 - 90) = 46.05611 eV 2 --> B + e( 91 - 92) = 46.40727 eV 2 --> A + e( 91 - 92) = 46.40727 eV 2 --> B + e( 93 - 94) = 46.52111 eV 2 --> A + e( 93 - 94) = 46.52111 eV 2 --> B + e( 95 - 96) = 46.55157 eV 2 --> A + e( 95 - 96) = 46.55157 eV 2 --> B + e( 97 - 98) = 46.80790 eV 2 --> A + e( 97 - 98) = 46.80790 eV 2 --> B + e( 99 -100) = 47.15843 eV 2 --> A + e( 99 -100) = 47.15843 eV 2 --> B + e(101 -102) = 51.98113 eV 2 --> A + e(101 -102) = 51.98113 eV 2 --> B + e(103 -104) = 53.25037 eV 2 --> A + e(103 -104) = 53.25037 eV 2 --> B + e(105 -106) = 53.28743 eV 2 --> A + e(105 -106) = 53.28743 eV 2 --> B + e(107 -108) = 53.57009 eV 2 --> A + e(107 -108) = 53.57009 eV 2 --> B + e(109 -110) = 54.14367 eV 2 --> A + e(109 -110) = 54.14367 eV 2 --> B + e(111 -112) = 54.90376 eV 2 --> A + e(111 -112) = 54.90376 eV 2 --> B + e(113 -114) = 55.12832 eV 2 --> A + e(113 -114) = 55.12832 eV 2 --> B + e(115 -116) = 55.15692 eV 2 --> A + e(115 -116) = 55.15692 eV 2 --> B + e(117 -118) = 55.61003 eV 2 --> A + e(117 -118) = 55.61003 eV 2 --> B + e(119 -120) = 57.07216 eV 2 --> A + e(119 -120) = 57.07216 eV 2 --> B + e(121 -122) = 57.74352 eV 2 --> A + e(121 -122) = 57.74352 eV 2 --> B + e(123 -124) = 57.93718 eV 2 --> A + e(123 -124) = 57.93718 eV 2 --> B + e(125 -126) = 58.37390 eV 2 --> A + e(125 -126) = 58.37390 eV 2 --> B + e(127 -128) = 58.55447 eV 2 --> A + e(127 -128) = 58.55447 eV 2 --> B + e(129 -130) = 58.57630 eV 2 --> A + e(129 -130) = 58.57630 eV 2 --> B + e(131 -132) = 59.58027 eV 2 --> A + e(131 -132) = 59.58027 eV 2 --> B + e(133 -134) = 64.40825 eV 2 --> A + e(133 -134) = 64.40825 eV 2 --> B + e(135 -136) = 64.76420 eV 2 --> A + e(135 -136) = 64.76420 eV 2 --> B + e(137 -138) = 65.48138 eV 2 --> A + e(137 -138) = 65.48138 eV 2 --> B + e(139 -140) = 65.60733 eV 2 --> A + e(139 -140) = 65.60733 eV 2 --> B + e(141 -142) = 65.91243 eV 2 --> A + e(141 -142) = 65.91243 eV 2 --> B + e(143 -144) = 66.81813 eV 2 --> A + e(143 -144) = 66.81813 eV 2 --> B + e(145 -146) = 67.10081 eV 2 --> A + e(145 -146) = 67.10081 eV 2 --> B + e(147 -148) = 68.02555 eV 2 --> A + e(147 -148) = 68.02555 eV 2 --> B + e(149 -150) = 68.52558 eV 2 --> A + e(149 -150) = 68.52558 eV 2 --> B + e(151 -152) = 68.53430 eV 2 --> A + e(151 -152) = 68.53430 eV 2 --> B + e(153 -154) = 69.11534 eV 2 --> A + e(153 -154) = 69.11534 eV 2 --> B + e(155 -156) = 69.84544 eV 2 --> A + e(155 -156) = 69.84544 eV 2 --> B + e(157 -158) = 70.71389 eV 2 --> A + e(157 -158) = 70.71389 eV 2 --> B + e(159 -160) = 71.27617 eV 2 --> A + e(159 -160) = 71.27617 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20833, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.44275 eV 2 --> A + e( 1 - 2) = -5.44275 eV 2 --> B + e( 3 - 4) = -5.07396 eV 2 --> A + e( 3 - 4) = -5.07396 eV 2 --> B + e( 5 - 6) = -1.60369 eV 2 --> A + e( 5 - 6) = -1.60369 eV 2 --> B + e( 7 - 8) = -0.68604 eV 2 --> A + e( 7 - 8) = -0.68604 eV 2 --> B + e( 9 - 10) = 2.72276 eV 2 --> A + e( 9 - 10) = 2.72276 eV 2 --> B + e( 11 - 12) = 3.21227 eV 2 --> A + e( 11 - 12) = 3.21227 eV 2 --> B + e( 13 - 14) = 4.43618 eV 2 --> A + e( 13 - 14) = 4.43618 eV 2 --> B + e( 15 - 16) = 4.62392 eV 2 --> A + e( 15 - 16) = 4.62392 eV 2 --> B + e( 17 - 18) = 6.48317 eV 2 --> A + e( 17 - 18) = 6.48317 eV 2 --> B + e( 19 - 20) = 7.25231 eV 2 --> A + e( 19 - 20) = 7.25231 eV 2 --> B + e( 21 - 22) = 7.36778 eV 2 --> A + e( 21 - 22) = 7.36778 eV 2 --> B + e( 23 - 24) = 7.51158 eV 2 --> A + e( 23 - 24) = 7.51158 eV 2 --> B + e( 25 - 26) = 8.23416 eV 2 --> A + e( 25 - 26) = 8.23416 eV 2 --> B + e( 27 - 28) = 8.43271 eV 2 --> A + e( 27 - 28) = 8.43271 eV 2 --> B + e( 29 - 30) = 10.34454 eV 2 --> A + e( 29 - 30) = 10.34454 eV 2 --> B + e( 31 - 32) = 10.61676 eV 2 --> A + e( 31 - 32) = 10.61676 eV 2 --> B + e( 33 - 34) = 19.42782 eV 2 --> A + e( 33 - 34) = 19.42782 eV 2 --> B + e( 35 - 36) = 20.62261 eV 2 --> A + e( 35 - 36) = 20.62261 eV 2 --> B + e( 37 - 38) = 21.54339 eV 2 --> A + e( 37 - 38) = 21.54339 eV 2 --> B + e( 39 - 40) = 22.13991 eV 2 --> A + e( 39 - 40) = 22.13991 eV 2 --> B + e( 41 - 42) = 23.05913 eV 2 --> A + e( 41 - 42) = 23.05913 eV 2 --> B + e( 43 - 44) = 23.88845 eV 2 --> A + e( 43 - 44) = 23.88845 eV 2 --> B + e( 45 - 46) = 24.15432 eV 2 --> A + e( 45 - 46) = 24.15432 eV 2 --> B + e( 47 - 48) = 24.26390 eV 2 --> A + e( 47 - 48) = 24.26390 eV 2 --> B + e( 49 - 50) = 24.76773 eV 2 --> A + e( 49 - 50) = 24.76773 eV 2 --> B + e( 51 - 52) = 25.01422 eV 2 --> A + e( 51 - 52) = 25.01422 eV 2 --> B + e( 53 - 54) = 25.03105 eV 2 --> A + e( 53 - 54) = 25.03105 eV 2 --> B + e( 55 - 56) = 25.63194 eV 2 --> A + e( 55 - 56) = 25.63194 eV 2 --> B + e( 57 - 58) = 26.27544 eV 2 --> A + e( 57 - 58) = 26.27544 eV 2 --> B + e( 59 - 60) = 26.72879 eV 2 --> A + e( 59 - 60) = 26.72879 eV 2 --> B + e( 61 - 62) = 27.67520 eV 2 --> A + e( 61 - 62) = 27.67520 eV 2 --> B + e( 63 - 64) = 28.00966 eV 2 --> A + e( 63 - 64) = 28.00966 eV 2 --> B + e( 65 - 66) = 31.38749 eV 2 --> A + e( 65 - 66) = 31.38749 eV 2 --> B + e( 67 - 68) = 31.96396 eV 2 --> A + e( 67 - 68) = 31.96396 eV 2 --> B + e( 69 - 70) = 34.05389 eV 2 --> A + e( 69 - 70) = 34.05389 eV 2 --> B + e( 71 - 72) = 34.18689 eV 2 --> A + e( 71 - 72) = 34.18689 eV 2 --> B + e( 73 - 74) = 34.77508 eV 2 --> A + e( 73 - 74) = 34.77508 eV 2 --> B + e( 75 - 76) = 35.17400 eV 2 --> A + e( 75 - 76) = 35.17400 eV 2 --> B + e( 77 - 78) = 36.19051 eV 2 --> A + e( 77 - 78) = 36.19051 eV 2 --> B + e( 79 - 80) = 36.36185 eV 2 --> A + e( 79 - 80) = 36.36185 eV 2 --> B + e( 81 - 82) = 38.68375 eV 2 --> A + e( 81 - 82) = 38.68375 eV 2 --> B + e( 83 - 84) = 39.43781 eV 2 --> A + e( 83 - 84) = 39.43781 eV 2 --> B + e( 85 - 86) = 39.89170 eV 2 --> A + e( 85 - 86) = 39.89170 eV 2 --> B + e( 87 - 88) = 40.61021 eV 2 --> A + e( 87 - 88) = 40.61021 eV 2 --> B + e( 89 - 90) = 46.11113 eV 2 --> A + e( 89 - 90) = 46.11113 eV 2 --> B + e( 91 - 92) = 46.45714 eV 2 --> A + e( 91 - 92) = 46.45714 eV 2 --> B + e( 93 - 94) = 46.49794 eV 2 --> A + e( 93 - 94) = 46.49794 eV 2 --> B + e( 95 - 96) = 46.57982 eV 2 --> A + e( 95 - 96) = 46.57982 eV 2 --> B + e( 97 - 98) = 46.79529 eV 2 --> A + e( 97 - 98) = 46.79529 eV 2 --> B + e( 99 -100) = 47.08398 eV 2 --> A + e( 99 -100) = 47.08398 eV 2 --> B + e(101 -102) = 52.08450 eV 2 --> A + e(101 -102) = 52.08450 eV 2 --> B + e(103 -104) = 53.13908 eV 2 --> A + e(103 -104) = 53.13908 eV 2 --> B + e(105 -106) = 53.28208 eV 2 --> A + e(105 -106) = 53.28208 eV 2 --> B + e(107 -108) = 53.52311 eV 2 --> A + e(107 -108) = 53.52311 eV 2 --> B + e(109 -110) = 54.35521 eV 2 --> A + e(109 -110) = 54.35521 eV 2 --> B + e(111 -112) = 54.92858 eV 2 --> A + e(111 -112) = 54.92858 eV 2 --> B + e(113 -114) = 55.11558 eV 2 --> A + e(113 -114) = 55.11558 eV 2 --> B + e(115 -116) = 55.25526 eV 2 --> A + e(115 -116) = 55.25526 eV 2 --> B + e(117 -118) = 55.51727 eV 2 --> A + e(117 -118) = 55.51727 eV 2 --> B + e(119 -120) = 57.13060 eV 2 --> A + e(119 -120) = 57.13060 eV 2 --> B + e(121 -122) = 57.82009 eV 2 --> A + e(121 -122) = 57.82009 eV 2 --> B + e(123 -124) = 57.85189 eV 2 --> A + e(123 -124) = 57.85189 eV 2 --> B + e(125 -126) = 58.04989 eV 2 --> A + e(125 -126) = 58.04989 eV 2 --> B + e(127 -128) = 58.51525 eV 2 --> A + e(127 -128) = 58.51525 eV 2 --> B + e(129 -130) = 58.67969 eV 2 --> A + e(129 -130) = 58.67969 eV 2 --> B + e(131 -132) = 59.55030 eV 2 --> A + e(131 -132) = 59.55030 eV 2 --> B + e(133 -134) = 64.60118 eV 2 --> A + e(133 -134) = 64.60118 eV 2 --> B + e(135 -136) = 64.81164 eV 2 --> A + e(135 -136) = 64.81164 eV 2 --> B + e(137 -138) = 65.40840 eV 2 --> A + e(137 -138) = 65.40840 eV 2 --> B + e(139 -140) = 65.81362 eV 2 --> A + e(139 -140) = 65.81362 eV 2 --> B + e(141 -142) = 65.96604 eV 2 --> A + e(141 -142) = 65.96604 eV 2 --> B + e(143 -144) = 66.62474 eV 2 --> A + e(143 -144) = 66.62474 eV 2 --> B + e(145 -146) = 67.04118 eV 2 --> A + e(145 -146) = 67.04118 eV 2 --> B + e(147 -148) = 68.12324 eV 2 --> A + e(147 -148) = 68.12324 eV 2 --> B + e(149 -150) = 68.36013 eV 2 --> A + e(149 -150) = 68.36013 eV 2 --> B + e(151 -152) = 68.58980 eV 2 --> A + e(151 -152) = 68.58980 eV 2 --> B + e(153 -154) = 69.03517 eV 2 --> A + e(153 -154) = 69.03517 eV 2 --> B + e(155 -156) = 69.69489 eV 2 --> A + e(155 -156) = 69.69489 eV 2 --> B + e(157 -158) = 70.76265 eV 2 --> A + e(157 -158) = 70.76265 eV 2 --> B + e(159 -160) = 71.25189 eV 2 --> A + e(159 -160) = 71.25189 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21667, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.41129 eV 2 --> A + e( 1 - 2) = -5.41129 eV 2 --> B + e( 3 - 4) = -5.11623 eV 2 --> A + e( 3 - 4) = -5.11623 eV 2 --> B + e( 5 - 6) = -1.51306 eV 2 --> A + e( 5 - 6) = -1.51306 eV 2 --> B + e( 7 - 8) = -0.77848 eV 2 --> A + e( 7 - 8) = -0.77848 eV 2 --> B + e( 9 - 10) = 2.77046 eV 2 --> A + e( 9 - 10) = 2.77046 eV 2 --> B + e( 11 - 12) = 3.16200 eV 2 --> A + e( 11 - 12) = 3.16200 eV 2 --> B + e( 13 - 14) = 4.44622 eV 2 --> A + e( 13 - 14) = 4.44622 eV 2 --> B + e( 15 - 16) = 4.59749 eV 2 --> A + e( 15 - 16) = 4.59749 eV 2 --> B + e( 17 - 18) = 6.55990 eV 2 --> A + e( 17 - 18) = 6.55990 eV 2 --> B + e( 19 - 20) = 7.17565 eV 2 --> A + e( 19 - 20) = 7.17565 eV 2 --> B + e( 21 - 22) = 7.47595 eV 2 --> A + e( 21 - 22) = 7.47595 eV 2 --> B + e( 23 - 24) = 7.58569 eV 2 --> A + e( 23 - 24) = 7.58569 eV 2 --> B + e( 25 - 26) = 8.16495 eV 2 --> A + e( 25 - 26) = 8.16495 eV 2 --> B + e( 27 - 28) = 8.32871 eV 2 --> A + e( 27 - 28) = 8.32871 eV 2 --> B + e( 29 - 30) = 10.37881 eV 2 --> A + e( 29 - 30) = 10.37881 eV 2 --> B + e( 31 - 32) = 10.59676 eV 2 --> A + e( 31 - 32) = 10.59676 eV 2 --> B + e( 33 - 34) = 19.53879 eV 2 --> A + e( 33 - 34) = 19.53879 eV 2 --> B + e( 35 - 36) = 20.49649 eV 2 --> A + e( 35 - 36) = 20.49649 eV 2 --> B + e( 37 - 38) = 21.59163 eV 2 --> A + e( 37 - 38) = 21.59163 eV 2 --> B + e( 39 - 40) = 22.07020 eV 2 --> A + e( 39 - 40) = 22.07020 eV 2 --> B + e( 41 - 42) = 23.14401 eV 2 --> A + e( 41 - 42) = 23.14401 eV 2 --> B + e( 43 - 44) = 23.80974 eV 2 --> A + e( 43 - 44) = 23.80974 eV 2 --> B + e( 45 - 46) = 24.16710 eV 2 --> A + e( 45 - 46) = 24.16710 eV 2 --> B + e( 47 - 48) = 24.25359 eV 2 --> A + e( 47 - 48) = 24.25359 eV 2 --> B + e( 49 - 50) = 24.84723 eV 2 --> A + e( 49 - 50) = 24.84723 eV 2 --> B + e( 51 - 52) = 25.01433 eV 2 --> A + e( 51 - 52) = 25.01433 eV 2 --> B + e( 53 - 54) = 25.02709 eV 2 --> A + e( 53 - 54) = 25.02709 eV 2 --> B + e( 55 - 56) = 25.54083 eV 2 --> A + e( 55 - 56) = 25.54083 eV 2 --> B + e( 57 - 58) = 26.31871 eV 2 --> A + e( 57 - 58) = 26.31871 eV 2 --> B + e( 59 - 60) = 26.68448 eV 2 --> A + e( 59 - 60) = 26.68448 eV 2 --> B + e( 61 - 62) = 27.74691 eV 2 --> A + e( 61 - 62) = 27.74691 eV 2 --> B + e( 63 - 64) = 28.02362 eV 2 --> A + e( 63 - 64) = 28.02362 eV 2 --> B + e( 65 - 66) = 31.40027 eV 2 --> A + e( 65 - 66) = 31.40027 eV 2 --> B + e( 67 - 68) = 31.86951 eV 2 --> A + e( 67 - 68) = 31.86951 eV 2 --> B + e( 69 - 70) = 34.07595 eV 2 --> A + e( 69 - 70) = 34.07595 eV 2 --> B + e( 71 - 72) = 34.18374 eV 2 --> A + e( 71 - 72) = 34.18374 eV 2 --> B + e( 73 - 74) = 34.82160 eV 2 --> A + e( 73 - 74) = 34.82160 eV 2 --> B + e( 75 - 76) = 35.14053 eV 2 --> A + e( 75 - 76) = 35.14053 eV 2 --> B + e( 77 - 78) = 36.23641 eV 2 --> A + e( 77 - 78) = 36.23641 eV 2 --> B + e( 79 - 80) = 36.37083 eV 2 --> A + e( 79 - 80) = 36.37083 eV 2 --> B + e( 81 - 82) = 38.77682 eV 2 --> A + e( 81 - 82) = 38.77682 eV 2 --> B + e( 83 - 84) = 39.53754 eV 2 --> A + e( 83 - 84) = 39.53754 eV 2 --> B + e( 85 - 86) = 39.74634 eV 2 --> A + e( 85 - 86) = 39.74634 eV 2 --> B + e( 87 - 88) = 40.47826 eV 2 --> A + e( 87 - 88) = 40.47826 eV 2 --> B + e( 89 - 90) = 46.16313 eV 2 --> A + e( 89 - 90) = 46.16313 eV 2 --> B + e( 91 - 92) = 46.47274 eV 2 --> A + e( 91 - 92) = 46.47274 eV 2 --> B + e( 93 - 94) = 46.50952 eV 2 --> A + e( 93 - 94) = 46.50952 eV 2 --> B + e( 95 - 96) = 46.60752 eV 2 --> A + e( 95 - 96) = 46.60752 eV 2 --> B + e( 97 - 98) = 46.78145 eV 2 --> A + e( 97 - 98) = 46.78145 eV 2 --> B + e( 99 -100) = 47.01154 eV 2 --> A + e( 99 -100) = 47.01154 eV 2 --> B + e(101 -102) = 52.18806 eV 2 --> A + e(101 -102) = 52.18806 eV 2 --> B + e(103 -104) = 53.02940 eV 2 --> A + e(103 -104) = 53.02940 eV 2 --> B + e(105 -106) = 53.28297 eV 2 --> A + e(105 -106) = 53.28297 eV 2 --> B + e(107 -108) = 53.47925 eV 2 --> A + e(107 -108) = 53.47925 eV 2 --> B + e(109 -110) = 54.52618 eV 2 --> A + e(109 -110) = 54.52618 eV 2 --> B + e(111 -112) = 54.95996 eV 2 --> A + e(111 -112) = 54.95996 eV 2 --> B + e(113 -114) = 55.07343 eV 2 --> A + e(113 -114) = 55.07343 eV 2 --> B + e(115 -116) = 55.42821 eV 2 --> A + e(115 -116) = 55.42821 eV 2 --> B + e(117 -118) = 55.43047 eV 2 --> A + e(117 -118) = 55.43047 eV 2 --> B + e(119 -120) = 57.19268 eV 2 --> A + e(119 -120) = 57.19268 eV 2 --> B + e(121 -122) = 57.72756 eV 2 --> A + e(121 -122) = 57.72756 eV 2 --> B + e(123 -124) = 57.76866 eV 2 --> A + e(123 -124) = 57.76866 eV 2 --> B + e(125 -126) = 57.89632 eV 2 --> A + e(125 -126) = 57.89632 eV 2 --> B + e(127 -128) = 58.45331 eV 2 --> A + e(127 -128) = 58.45331 eV 2 --> B + e(129 -130) = 58.80108 eV 2 --> A + e(129 -130) = 58.80108 eV 2 --> B + e(131 -132) = 59.50732 eV 2 --> A + e(131 -132) = 59.50732 eV 2 --> B + e(133 -134) = 64.79843 eV 2 --> A + e(133 -134) = 64.79843 eV 2 --> B + e(135 -136) = 64.86134 eV 2 --> A + e(135 -136) = 64.86134 eV 2 --> B + e(137 -138) = 65.33804 eV 2 --> A + e(137 -138) = 65.33804 eV 2 --> B + e(139 -140) = 65.99499 eV 2 --> A + e(139 -140) = 65.99499 eV 2 --> B + e(141 -142) = 66.02198 eV 2 --> A + e(141 -142) = 66.02198 eV 2 --> B + e(143 -144) = 66.42794 eV 2 --> A + e(143 -144) = 66.42794 eV 2 --> B + e(145 -146) = 67.00878 eV 2 --> A + e(145 -146) = 67.00878 eV 2 --> B + e(147 -148) = 68.17186 eV 2 --> A + e(147 -148) = 68.17186 eV 2 --> B + e(149 -150) = 68.22065 eV 2 --> A + e(149 -150) = 68.22065 eV 2 --> B + e(151 -152) = 68.66320 eV 2 --> A + e(151 -152) = 68.66320 eV 2 --> B + e(153 -154) = 68.95347 eV 2 --> A + e(153 -154) = 68.95347 eV 2 --> B + e(155 -156) = 69.55084 eV 2 --> A + e(155 -156) = 69.55084 eV 2 --> B + e(157 -158) = 70.81565 eV 2 --> A + e(157 -158) = 70.81565 eV 2 --> B + e(159 -160) = 71.22101 eV 2 --> A + e(159 -160) = 71.22101 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.37861 eV 2 --> A + e( 1 - 2) = -5.37861 eV 2 --> B + e( 3 - 4) = -5.15732 eV 2 --> A + e( 3 - 4) = -5.15732 eV 2 --> B + e( 5 - 6) = -1.42202 eV 2 --> A + e( 5 - 6) = -1.42202 eV 2 --> B + e( 7 - 8) = -0.87072 eV 2 --> A + e( 7 - 8) = -0.87072 eV 2 --> B + e( 9 - 10) = 2.81840 eV 2 --> A + e( 9 - 10) = 2.81840 eV 2 --> B + e( 11 - 12) = 3.11172 eV 2 --> A + e( 11 - 12) = 3.11172 eV 2 --> B + e( 13 - 14) = 4.45816 eV 2 --> A + e( 13 - 14) = 4.45816 eV 2 --> B + e( 15 - 16) = 4.57207 eV 2 --> A + e( 15 - 16) = 4.57207 eV 2 --> B + e( 17 - 18) = 6.63676 eV 2 --> A + e( 17 - 18) = 6.63676 eV 2 --> B + e( 19 - 20) = 7.09885 eV 2 --> A + e( 19 - 20) = 7.09885 eV 2 --> B + e( 21 - 22) = 7.58286 eV 2 --> A + e( 21 - 22) = 7.58286 eV 2 --> B + e( 23 - 24) = 7.65961 eV 2 --> A + e( 23 - 24) = 7.65961 eV 2 --> B + e( 25 - 26) = 8.09480 eV 2 --> A + e( 25 - 26) = 8.09480 eV 2 --> B + e( 27 - 28) = 8.22424 eV 2 --> A + e( 27 - 28) = 8.22424 eV 2 --> B + e( 29 - 30) = 10.41167 eV 2 --> A + e( 29 - 30) = 10.41167 eV 2 --> B + e( 31 - 32) = 10.57499 eV 2 --> A + e( 31 - 32) = 10.57499 eV 2 --> B + e( 33 - 34) = 19.65206 eV 2 --> A + e( 33 - 34) = 19.65206 eV 2 --> B + e( 35 - 36) = 20.37144 eV 2 --> A + e( 35 - 36) = 20.37144 eV 2 --> B + e( 37 - 38) = 21.64306 eV 2 --> A + e( 37 - 38) = 21.64306 eV 2 --> B + e( 39 - 40) = 22.00271 eV 2 --> A + e( 39 - 40) = 22.00271 eV 2 --> B + e( 41 - 42) = 23.22886 eV 2 --> A + e( 41 - 42) = 23.22886 eV 2 --> B + e( 43 - 44) = 23.72965 eV 2 --> A + e( 43 - 44) = 23.72965 eV 2 --> B + e( 45 - 46) = 24.17855 eV 2 --> A + e( 45 - 46) = 24.17855 eV 2 --> B + e( 47 - 48) = 24.24333 eV 2 --> A + e( 47 - 48) = 24.24333 eV 2 --> B + e( 49 - 50) = 24.92877 eV 2 --> A + e( 49 - 50) = 24.92877 eV 2 --> B + e( 51 - 52) = 25.01469 eV 2 --> A + e( 51 - 52) = 25.01469 eV 2 --> B + e( 53 - 54) = 25.02379 eV 2 --> A + e( 53 - 54) = 25.02379 eV 2 --> B + e( 55 - 56) = 25.45023 eV 2 --> A + e( 55 - 56) = 25.45023 eV 2 --> B + e( 57 - 58) = 26.36490 eV 2 --> A + e( 57 - 58) = 26.36490 eV 2 --> B + e( 59 - 60) = 26.63892 eV 2 --> A + e( 59 - 60) = 26.63892 eV 2 --> B + e( 61 - 62) = 27.81055 eV 2 --> A + e( 61 - 62) = 27.81055 eV 2 --> B + e( 63 - 64) = 28.02531 eV 2 --> A + e( 63 - 64) = 28.02531 eV 2 --> B + e( 65 - 66) = 31.42405 eV 2 --> A + e( 65 - 66) = 31.42405 eV 2 --> B + e( 67 - 68) = 31.78219 eV 2 --> A + e( 67 - 68) = 31.78219 eV 2 --> B + e( 69 - 70) = 34.09649 eV 2 --> A + e( 69 - 70) = 34.09649 eV 2 --> B + e( 71 - 72) = 34.17815 eV 2 --> A + e( 71 - 72) = 34.17815 eV 2 --> B + e( 73 - 74) = 34.86661 eV 2 --> A + e( 73 - 74) = 34.86661 eV 2 --> B + e( 75 - 76) = 35.10568 eV 2 --> A + e( 75 - 76) = 35.10568 eV 2 --> B + e( 77 - 78) = 36.27548 eV 2 --> A + e( 77 - 78) = 36.27548 eV 2 --> B + e( 79 - 80) = 36.37492 eV 2 --> A + e( 79 - 80) = 36.37492 eV 2 --> B + e( 81 - 82) = 38.87657 eV 2 --> A + e( 81 - 82) = 38.87657 eV 2 --> B + e( 83 - 84) = 39.60567 eV 2 --> A + e( 83 - 84) = 39.60567 eV 2 --> B + e( 85 - 86) = 39.64131 eV 2 --> A + e( 85 - 86) = 39.64131 eV 2 --> B + e( 87 - 88) = 40.34959 eV 2 --> A + e( 87 - 88) = 40.34959 eV 2 --> B + e( 89 - 90) = 46.21178 eV 2 --> A + e( 89 - 90) = 46.21178 eV 2 --> B + e( 91 - 92) = 46.44437 eV 2 --> A + e( 91 - 92) = 46.44437 eV 2 --> B + e( 93 - 94) = 46.56431 eV 2 --> A + e( 93 - 94) = 46.56431 eV 2 --> B + e( 95 - 96) = 46.63428 eV 2 --> A + e( 95 - 96) = 46.63428 eV 2 --> B + e( 97 - 98) = 46.76561 eV 2 --> A + e( 97 - 98) = 46.76561 eV 2 --> B + e( 99 -100) = 46.94115 eV 2 --> A + e( 99 -100) = 46.94115 eV 2 --> B + e(101 -102) = 52.29147 eV 2 --> A + e(101 -102) = 52.29147 eV 2 --> B + e(103 -104) = 52.92149 eV 2 --> A + e(103 -104) = 52.92149 eV 2 --> B + e(105 -106) = 53.28968 eV 2 --> A + e(105 -106) = 53.28968 eV 2 --> B + e(107 -108) = 53.43888 eV 2 --> A + e(107 -108) = 53.43888 eV 2 --> B + e(109 -110) = 54.65457 eV 2 --> A + e(109 -110) = 54.65457 eV 2 --> B + e(111 -112) = 54.99701 eV 2 --> A + e(111 -112) = 54.99701 eV 2 --> B + e(113 -114) = 55.03002 eV 2 --> A + e(113 -114) = 55.03002 eV 2 --> B + e(115 -116) = 55.35000 eV 2 --> A + e(115 -116) = 55.35000 eV 2 --> B + e(117 -118) = 55.64709 eV 2 --> A + e(117 -118) = 55.64709 eV 2 --> B + e(119 -120) = 57.25608 eV 2 --> A + e(119 -120) = 57.25608 eV 2 --> B + e(121 -122) = 57.40768 eV 2 --> A + e(121 -122) = 57.40768 eV 2 --> B + e(123 -124) = 57.68890 eV 2 --> A + e(123 -124) = 57.68890 eV 2 --> B + e(125 -126) = 57.97129 eV 2 --> A + e(125 -126) = 57.97129 eV 2 --> B + e(127 -128) = 58.38949 eV 2 --> A + e(127 -128) = 58.38949 eV 2 --> B + e(129 -130) = 58.91606 eV 2 --> A + e(129 -130) = 58.91606 eV 2 --> B + e(131 -132) = 59.44997 eV 2 --> A + e(131 -132) = 59.44997 eV 2 --> B + e(133 -134) = 64.91318 eV 2 --> A + e(133 -134) = 64.91318 eV 2 --> B + e(135 -136) = 64.99949 eV 2 --> A + e(135 -136) = 64.99949 eV 2 --> B + e(137 -138) = 65.27020 eV 2 --> A + e(137 -138) = 65.27020 eV 2 --> B + e(139 -140) = 66.07755 eV 2 --> A + e(139 -140) = 66.07755 eV 2 --> B + e(141 -142) = 66.13421 eV 2 --> A + e(141 -142) = 66.13421 eV 2 --> B + e(143 -144) = 66.22740 eV 2 --> A + e(143 -144) = 66.22740 eV 2 --> B + e(145 -146) = 67.01804 eV 2 --> A + e(145 -146) = 67.01804 eV 2 --> B + e(147 -148) = 67.97686 eV 2 --> A + e(147 -148) = 67.97686 eV 2 --> B + e(149 -150) = 68.31748 eV 2 --> A + e(149 -150) = 68.31748 eV 2 --> B + e(151 -152) = 68.74635 eV 2 --> A + e(151 -152) = 68.74635 eV 2 --> B + e(153 -154) = 68.86897 eV 2 --> A + e(153 -154) = 68.86897 eV 2 --> B + e(155 -156) = 69.41357 eV 2 --> A + e(155 -156) = 69.41357 eV 2 --> B + e(157 -158) = 70.87231 eV 2 --> A + e(157 -158) = 70.87231 eV 2 --> B + e(159 -160) = 71.18301 eV 2 --> A + e(159 -160) = 71.18301 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23333, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.34466 eV 2 --> A + e( 1 - 2) = -5.34466 eV 2 --> B + e( 3 - 4) = -5.19707 eV 2 --> A + e( 3 - 4) = -5.19707 eV 2 --> B + e( 5 - 6) = -1.33105 eV 2 --> A + e( 5 - 6) = -1.33105 eV 2 --> B + e( 7 - 8) = -0.96315 eV 2 --> A + e( 7 - 8) = -0.96315 eV 2 --> B + e( 9 - 10) = 2.86652 eV 2 --> A + e( 9 - 10) = 2.86652 eV 2 --> B + e( 11 - 12) = 3.06173 eV 2 --> A + e( 11 - 12) = 3.06173 eV 2 --> B + e( 13 - 14) = 4.47234 eV 2 --> A + e( 13 - 14) = 4.47234 eV 2 --> B + e( 15 - 16) = 4.54831 eV 2 --> A + e( 15 - 16) = 4.54831 eV 2 --> B + e( 17 - 18) = 6.71396 eV 2 --> A + e( 17 - 18) = 6.71396 eV 2 --> B + e( 19 - 20) = 7.02195 eV 2 --> A + e( 19 - 20) = 7.02195 eV 2 --> B + e( 21 - 22) = 7.69084 eV 2 --> A + e( 21 - 22) = 7.69084 eV 2 --> B + e( 23 - 24) = 7.73363 eV 2 --> A + e( 23 - 24) = 7.73363 eV 2 --> B + e( 25 - 26) = 8.02388 eV 2 --> A + e( 25 - 26) = 8.02388 eV 2 --> B + e( 27 - 28) = 8.11871 eV 2 --> A + e( 27 - 28) = 8.11871 eV 2 --> B + e( 29 - 30) = 10.44306 eV 2 --> A + e( 29 - 30) = 10.44306 eV 2 --> B + e( 31 - 32) = 10.55331 eV 2 --> A + e( 31 - 32) = 10.55331 eV 2 --> B + e( 33 - 34) = 19.76810 eV 2 --> A + e( 33 - 34) = 19.76810 eV 2 --> B + e( 35 - 36) = 20.24819 eV 2 --> A + e( 35 - 36) = 20.24819 eV 2 --> B + e( 37 - 38) = 21.69684 eV 2 --> A + e( 37 - 38) = 21.69684 eV 2 --> B + e( 39 - 40) = 21.93705 eV 2 --> A + e( 39 - 40) = 21.93705 eV 2 --> B + e( 41 - 42) = 23.31472 eV 2 --> A + e( 41 - 42) = 23.31472 eV 2 --> B + e( 43 - 44) = 23.64835 eV 2 --> A + e( 43 - 44) = 23.64835 eV 2 --> B + e( 45 - 46) = 24.18888 eV 2 --> A + e( 45 - 46) = 24.18888 eV 2 --> B + e( 47 - 48) = 24.23274 eV 2 --> A + e( 47 - 48) = 24.23274 eV 2 --> B + e( 49 - 50) = 25.01215 eV 2 --> A + e( 49 - 50) = 25.01215 eV 2 --> B + e( 51 - 52) = 25.01608 eV 2 --> A + e( 51 - 52) = 25.01608 eV 2 --> B + e( 53 - 54) = 25.02224 eV 2 --> A + e( 53 - 54) = 25.02224 eV 2 --> B + e( 55 - 56) = 25.36052 eV 2 --> A + e( 55 - 56) = 25.36052 eV 2 --> B + e( 57 - 58) = 26.40926 eV 2 --> A + e( 57 - 58) = 26.40926 eV 2 --> B + e( 59 - 60) = 26.59076 eV 2 --> A + e( 59 - 60) = 26.59076 eV 2 --> B + e( 61 - 62) = 27.86917 eV 2 --> A + e( 61 - 62) = 27.86917 eV 2 --> B + e( 63 - 64) = 28.01507 eV 2 --> A + e( 63 - 64) = 28.01507 eV 2 --> B + e( 65 - 66) = 31.45740 eV 2 --> A + e( 65 - 66) = 31.45740 eV 2 --> B + e( 67 - 68) = 31.70020 eV 2 --> A + e( 67 - 68) = 31.70020 eV 2 --> B + e( 69 - 70) = 34.11531 eV 2 --> A + e( 69 - 70) = 34.11531 eV 2 --> B + e( 71 - 72) = 34.17023 eV 2 --> A + e( 71 - 72) = 34.17023 eV 2 --> B + e( 73 - 74) = 34.91046 eV 2 --> A + e( 73 - 74) = 34.91046 eV 2 --> B + e( 75 - 76) = 35.06974 eV 2 --> A + e( 75 - 76) = 35.06974 eV 2 --> B + e( 77 - 78) = 36.30464 eV 2 --> A + e( 77 - 78) = 36.30464 eV 2 --> B + e( 79 - 80) = 36.37268 eV 2 --> A + e( 79 - 80) = 36.37268 eV 2 --> B + e( 81 - 82) = 38.98365 eV 2 --> A + e( 81 - 82) = 38.98365 eV 2 --> B + e( 83 - 84) = 39.47002 eV 2 --> A + e( 83 - 84) = 39.47002 eV 2 --> B + e( 85 - 86) = 39.74865 eV 2 --> A + e( 85 - 86) = 39.74865 eV 2 --> B + e( 87 - 88) = 40.22267 eV 2 --> A + e( 87 - 88) = 40.22267 eV 2 --> B + e( 89 - 90) = 46.25774 eV 2 --> A + e( 89 - 90) = 46.25774 eV 2 --> B + e( 91 - 92) = 46.41204 eV 2 --> A + e( 91 - 92) = 46.41204 eV 2 --> B + e( 93 - 94) = 46.62148 eV 2 --> A + e( 93 - 94) = 46.62148 eV 2 --> B + e( 95 - 96) = 46.66015 eV 2 --> A + e( 95 - 96) = 46.66015 eV 2 --> B + e( 97 - 98) = 46.74834 eV 2 --> A + e( 97 - 98) = 46.74834 eV 2 --> B + e( 99 -100) = 46.87286 eV 2 --> A + e( 99 -100) = 46.87286 eV 2 --> B + e(101 -102) = 52.39492 eV 2 --> A + e(101 -102) = 52.39492 eV 2 --> B + e(103 -104) = 52.81446 eV 2 --> A + e(103 -104) = 52.81446 eV 2 --> B + e(105 -106) = 53.30225 eV 2 --> A + e(105 -106) = 53.30225 eV 2 --> B + e(107 -108) = 53.40313 eV 2 --> A + e(107 -108) = 53.40313 eV 2 --> B + e(109 -110) = 54.75005 eV 2 --> A + e(109 -110) = 54.75005 eV 2 --> B + e(111 -112) = 54.98697 eV 2 --> A + e(111 -112) = 54.98697 eV 2 --> B + e(113 -114) = 55.03912 eV 2 --> A + e(113 -114) = 55.03912 eV 2 --> B + e(115 -116) = 55.27542 eV 2 --> A + e(115 -116) = 55.27542 eV 2 --> B + e(117 -118) = 55.90197 eV 2 --> A + e(117 -118) = 55.90197 eV 2 --> B + e(119 -120) = 57.09212 eV 2 --> A + e(119 -120) = 57.09212 eV 2 --> B + e(121 -122) = 57.32060 eV 2 --> A + e(121 -122) = 57.32060 eV 2 --> B + e(123 -124) = 57.61026 eV 2 --> A + e(123 -124) = 57.61026 eV 2 --> B + e(125 -126) = 58.04674 eV 2 --> A + e(125 -126) = 58.04674 eV 2 --> B + e(127 -128) = 58.32585 eV 2 --> A + e(127 -128) = 58.32585 eV 2 --> B + e(129 -130) = 59.02483 eV 2 --> A + e(129 -130) = 59.02483 eV 2 --> B + e(131 -132) = 59.38364 eV 2 --> A + e(131 -132) = 59.38364 eV 2 --> B + e(133 -134) = 64.96717 eV 2 --> A + e(133 -134) = 64.96717 eV 2 --> B + e(135 -136) = 65.20285 eV 2 --> A + e(135 -136) = 65.20285 eV 2 --> B + e(137 -138) = 65.20545 eV 2 --> A + e(137 -138) = 65.20545 eV 2 --> B + e(139 -140) = 66.02418 eV 2 --> A + e(139 -140) = 66.02418 eV 2 --> B + e(141 -142) = 66.13152 eV 2 --> A + e(141 -142) = 66.13152 eV 2 --> B + e(143 -144) = 66.21477 eV 2 --> A + e(143 -144) = 66.21477 eV 2 --> B + e(145 -146) = 67.08940 eV 2 --> A + e(145 -146) = 67.08940 eV 2 --> B + e(147 -148) = 67.77722 eV 2 --> A + e(147 -148) = 67.77722 eV 2 --> B + e(149 -150) = 68.41405 eV 2 --> A + e(149 -150) = 68.41405 eV 2 --> B + e(151 -152) = 68.78275 eV 2 --> A + e(151 -152) = 68.78275 eV 2 --> B + e(153 -154) = 68.83727 eV 2 --> A + e(153 -154) = 68.83727 eV 2 --> B + e(155 -156) = 69.28251 eV 2 --> A + e(155 -156) = 69.28251 eV 2 --> B + e(157 -158) = 70.92985 eV 2 --> A + e(157 -158) = 70.92985 eV 2 --> B + e(159 -160) = 71.14048 eV 2 --> A + e(159 -160) = 71.14048 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24167, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.30956 eV 2 --> A + e( 1 - 2) = -5.30956 eV 2 --> B + e( 3 - 4) = -5.23577 eV 2 --> A + e( 3 - 4) = -5.23577 eV 2 --> B + e( 5 - 6) = -1.23935 eV 2 --> A + e( 5 - 6) = -1.23935 eV 2 --> B + e( 7 - 8) = -1.05521 eV 2 --> A + e( 7 - 8) = -1.05521 eV 2 --> B + e( 9 - 10) = 2.91493 eV 2 --> A + e( 9 - 10) = 2.91493 eV 2 --> B + e( 11 - 12) = 3.01268 eV 2 --> A + e( 11 - 12) = 3.01268 eV 2 --> B + e( 13 - 14) = 4.48862 eV 2 --> A + e( 13 - 14) = 4.48862 eV 2 --> B + e( 15 - 16) = 4.52674 eV 2 --> A + e( 15 - 16) = 4.52674 eV 2 --> B + e( 17 - 18) = 6.79095 eV 2 --> A + e( 17 - 18) = 6.79095 eV 2 --> B + e( 19 - 20) = 6.94498 eV 2 --> A + e( 19 - 20) = 6.94498 eV 2 --> B + e( 21 - 22) = 7.79883 eV 2 --> A + e( 21 - 22) = 7.79883 eV 2 --> B + e( 23 - 24) = 7.80694 eV 2 --> A + e( 23 - 24) = 7.80694 eV 2 --> B + e( 25 - 26) = 7.95216 eV 2 --> A + e( 25 - 26) = 7.95216 eV 2 --> B + e( 27 - 28) = 8.01294 eV 2 --> A + e( 27 - 28) = 8.01294 eV 2 --> B + e( 29 - 30) = 10.47297 eV 2 --> A + e( 29 - 30) = 10.47297 eV 2 --> B + e( 31 - 32) = 10.52814 eV 2 --> A + e( 31 - 32) = 10.52814 eV 2 --> B + e( 33 - 34) = 19.88552 eV 2 --> A + e( 33 - 34) = 19.88552 eV 2 --> B + e( 35 - 36) = 20.12572 eV 2 --> A + e( 35 - 36) = 20.12572 eV 2 --> B + e( 37 - 38) = 21.75337 eV 2 --> A + e( 37 - 38) = 21.75337 eV 2 --> B + e( 39 - 40) = 21.87357 eV 2 --> A + e( 39 - 40) = 21.87357 eV 2 --> B + e( 41 - 42) = 23.39906 eV 2 --> A + e( 41 - 42) = 23.39906 eV 2 --> B + e( 43 - 44) = 23.56604 eV 2 --> A + e( 43 - 44) = 23.56604 eV 2 --> B + e( 45 - 46) = 24.20061 eV 2 --> A + e( 45 - 46) = 24.20061 eV 2 --> B + e( 47 - 48) = 24.22237 eV 2 --> A + e( 47 - 48) = 24.22237 eV 2 --> B + e( 49 - 50) = 25.01702 eV 2 --> A + e( 49 - 50) = 25.01702 eV 2 --> B + e( 51 - 52) = 25.02005 eV 2 --> A + e( 51 - 52) = 25.02005 eV 2 --> B + e( 53 - 54) = 25.09720 eV 2 --> A + e( 53 - 54) = 25.09720 eV 2 --> B + e( 55 - 56) = 25.27157 eV 2 --> A + e( 55 - 56) = 25.27157 eV 2 --> B + e( 57 - 58) = 26.45509 eV 2 --> A + e( 57 - 58) = 26.45509 eV 2 --> B + e( 59 - 60) = 26.54560 eV 2 --> A + e( 59 - 60) = 26.54560 eV 2 --> B + e( 61 - 62) = 27.91991 eV 2 --> A + e( 61 - 62) = 27.91991 eV 2 --> B + e( 63 - 64) = 27.99369 eV 2 --> A + e( 63 - 64) = 27.99369 eV 2 --> B + e( 65 - 66) = 31.50493 eV 2 --> A + e( 65 - 66) = 31.50493 eV 2 --> B + e( 67 - 68) = 31.62713 eV 2 --> A + e( 67 - 68) = 31.62713 eV 2 --> B + e( 69 - 70) = 34.13225 eV 2 --> A + e( 69 - 70) = 34.13225 eV 2 --> B + e( 71 - 72) = 34.15983 eV 2 --> A + e( 71 - 72) = 34.15983 eV 2 --> B + e( 73 - 74) = 34.95245 eV 2 --> A + e( 73 - 74) = 34.95245 eV 2 --> B + e( 75 - 76) = 35.03207 eV 2 --> A + e( 75 - 76) = 35.03207 eV 2 --> B + e( 77 - 78) = 36.33161 eV 2 --> A + e( 77 - 78) = 36.33161 eV 2 --> B + e( 79 - 80) = 36.36593 eV 2 --> A + e( 79 - 80) = 36.36593 eV 2 --> B + e( 81 - 82) = 39.09627 eV 2 --> A + e( 81 - 82) = 39.09627 eV 2 --> B + e( 83 - 84) = 39.33970 eV 2 --> A + e( 83 - 84) = 39.33970 eV 2 --> B + e( 85 - 86) = 39.86156 eV 2 --> A + e( 85 - 86) = 39.86156 eV 2 --> B + e( 87 - 88) = 40.09882 eV 2 --> A + e( 87 - 88) = 40.09882 eV 2 --> B + e( 89 - 90) = 46.30129 eV 2 --> A + e( 89 - 90) = 46.30129 eV 2 --> B + e( 91 - 92) = 46.37814 eV 2 --> A + e( 91 - 92) = 46.37814 eV 2 --> B + e( 93 - 94) = 46.68096 eV 2 --> A + e( 93 - 94) = 46.68096 eV 2 --> B + e( 95 - 96) = 46.68451 eV 2 --> A + e( 95 - 96) = 46.68451 eV 2 --> B + e( 97 - 98) = 46.72875 eV 2 --> A + e( 97 - 98) = 46.72875 eV 2 --> B + e( 99 -100) = 46.80670 eV 2 --> A + e( 99 -100) = 46.80670 eV 2 --> B + e(101 -102) = 52.49889 eV 2 --> A + e(101 -102) = 52.49889 eV 2 --> B + e(103 -104) = 52.70851 eV 2 --> A + e(103 -104) = 52.70851 eV 2 --> B + e(105 -106) = 53.32004 eV 2 --> A + e(105 -106) = 53.32004 eV 2 --> B + e(107 -108) = 53.37078 eV 2 --> A + e(107 -108) = 53.37078 eV 2 --> B + e(109 -110) = 54.82415 eV 2 --> A + e(109 -110) = 54.82415 eV 2 --> B + e(111 -112) = 54.93854 eV 2 --> A + e(111 -112) = 54.93854 eV 2 --> B + e(113 -114) = 55.08963 eV 2 --> A + e(113 -114) = 55.08963 eV 2 --> B + e(115 -116) = 55.20752 eV 2 --> A + e(115 -116) = 55.20752 eV 2 --> B + e(117 -118) = 56.18103 eV 2 --> A + e(117 -118) = 56.18103 eV 2 --> B + e(119 -120) = 56.78045 eV 2 --> A + e(119 -120) = 56.78045 eV 2 --> B + e(121 -122) = 57.38972 eV 2 --> A + e(121 -122) = 57.38972 eV 2 --> B + e(123 -124) = 57.53453 eV 2 --> A + e(123 -124) = 57.53453 eV 2 --> B + e(125 -126) = 58.11887 eV 2 --> A + e(125 -126) = 58.11887 eV 2 --> B + e(127 -128) = 58.25850 eV 2 --> A + e(127 -128) = 58.25850 eV 2 --> B + e(129 -130) = 59.12689 eV 2 --> A + e(129 -130) = 59.12689 eV 2 --> B + e(131 -132) = 59.30717 eV 2 --> A + e(131 -132) = 59.30717 eV 2 --> B + e(133 -134) = 65.02335 eV 2 --> A + e(133 -134) = 65.02335 eV 2 --> B + e(135 -136) = 65.14244 eV 2 --> A + e(135 -136) = 65.14244 eV 2 --> B + e(137 -138) = 65.40792 eV 2 --> A + e(137 -138) = 65.40792 eV 2 --> B + e(139 -140) = 65.81950 eV 2 --> A + e(139 -140) = 65.81950 eV 2 --> B + e(141 -142) = 66.18106 eV 2 --> A + e(141 -142) = 66.18106 eV 2 --> B + e(143 -144) = 66.23730 eV 2 --> A + e(143 -144) = 66.23730 eV 2 --> B + e(145 -146) = 67.22003 eV 2 --> A + e(145 -146) = 67.22003 eV 2 --> B + e(147 -148) = 67.57999 eV 2 --> A + e(147 -148) = 67.57999 eV 2 --> B + e(149 -150) = 68.50876 eV 2 --> A + e(149 -150) = 68.50876 eV 2 --> B + e(151 -152) = 68.69338 eV 2 --> A + e(151 -152) = 68.69338 eV 2 --> B + e(153 -154) = 68.93729 eV 2 --> A + e(153 -154) = 68.93729 eV 2 --> B + e(155 -156) = 69.15989 eV 2 --> A + e(155 -156) = 69.15989 eV 2 --> B + e(157 -158) = 70.98674 eV 2 --> A + e(157 -158) = 70.98674 eV 2 --> B + e(159 -160) = 71.09319 eV 2 --> A + e(159 -160) = 71.09319 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.50000, 0.00000 ) + + point group S_4 (-4) + there are 4 classes + the character table: + + E S4^3 C2 S4 +A 1.00 1.00 1.00 1.00 +B 1.00 -1.00 1.00 -1.00 +E 1.00 0.00 -1.00 0.00 +E* 1.00 0.00 -1.00 0.00 + imaginary part +A 0.00 0.00 0.00 0.00 +B 0.00 0.00 0.00 0.00 +E 0.00 1.00 0.00 -1.00 +E* 0.00 -1.00 0.00 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + S4^3 4 + + C2 2 + + S4 3 + + + Band symmetry, S_4 (-4) point group: + + e( 1 - 4) = -5.27327 eV 4 --> A W_1 + e( 1 - 4) = -5.27327 eV 4 --> B W_3 + e( 1 - 4) = -5.27327 eV 4 --> E W_4 + e( 1 - 4) = -5.27327 eV 4 --> E* W_2 + e( 5 - 8) = -1.14739 eV 4 --> A W_1 + e( 5 - 8) = -1.14739 eV 4 --> B W_3 + e( 5 - 8) = -1.14739 eV 4 --> E W_4 + e( 5 - 8) = -1.14739 eV 4 --> E* W_2 + e( 9 - 12) = 2.96363 eV 4 --> A W_1 + e( 9 - 12) = 2.96363 eV 4 --> B W_3 + e( 9 - 12) = 2.96363 eV 4 --> E W_4 + e( 9 - 12) = 2.96363 eV 4 --> E* W_2 + e( 13 - 16) = 4.50673 eV 4 --> A W_1 + e( 13 - 16) = 4.50673 eV 4 --> B W_3 + e( 13 - 16) = 4.50673 eV 4 --> E W_4 + e( 13 - 16) = 4.50673 eV 4 --> E* W_2 + e( 17 - 20) = 6.86796 eV 4 --> A W_1 + e( 17 - 20) = 6.86796 eV 4 --> B W_3 + e( 17 - 20) = 6.86796 eV 4 --> E W_4 + e( 17 - 20) = 6.86796 eV 4 --> E* W_2 + e( 21 - 24) = 7.87981 eV 4 --> A W_1 + e( 21 - 24) = 7.87981 eV 4 --> B W_3 + e( 21 - 24) = 7.87981 eV 4 --> E W_4 + e( 21 - 24) = 7.87981 eV 4 --> E* W_2 + e( 25 - 28) = 7.90615 eV 4 --> A W_1 + e( 25 - 28) = 7.90615 eV 4 --> B W_3 + e( 25 - 28) = 7.90615 eV 4 --> E W_4 + e( 25 - 28) = 7.90615 eV 4 --> E* W_2 + e( 29 - 32) = 10.50134 eV 4 --> A W_1 + e( 29 - 32) = 10.50134 eV 4 --> B W_3 + e( 29 - 32) = 10.50134 eV 4 --> E W_4 + e( 29 - 32) = 10.50134 eV 4 --> E* W_2 + e( 33 - 36) = 20.00477 eV 4 --> A W_1 + e( 33 - 36) = 20.00477 eV 4 --> B W_3 + e( 33 - 36) = 20.00477 eV 4 --> E W_4 + e( 33 - 36) = 20.00477 eV 4 --> E* W_2 + e( 37 - 40) = 21.81230 eV 4 --> A W_1 + e( 37 - 40) = 21.81230 eV 4 --> B W_3 + e( 37 - 40) = 21.81230 eV 4 --> E W_4 + e( 37 - 40) = 21.81230 eV 4 --> E* W_2 + e( 41 - 44) = 23.48289 eV 4 --> A W_1 + e( 41 - 44) = 23.48289 eV 4 --> B W_3 + e( 41 - 44) = 23.48289 eV 4 --> E W_4 + e( 41 - 44) = 23.48289 eV 4 --> E* W_2 + e( 45 - 48) = 24.21155 eV 4 --> A W_1 + e( 45 - 48) = 24.21155 eV 4 --> B W_3 + e( 45 - 48) = 24.21155 eV 4 --> E W_4 + e( 45 - 48) = 24.21155 eV 4 --> E* W_2 + e( 49 - 52) = 25.01833 eV 4 --> A W_1 + e( 49 - 52) = 25.01833 eV 4 --> B W_3 + e( 49 - 52) = 25.01833 eV 4 --> E W_4 + e( 49 - 52) = 25.01833 eV 4 --> E* W_2 + e( 53 - 56) = 25.18373 eV 4 --> A W_1 + e( 53 - 56) = 25.18373 eV 4 --> B W_3 + e( 53 - 56) = 25.18373 eV 4 --> E W_4 + e( 53 - 56) = 25.18373 eV 4 --> E* W_2 + e( 57 - 60) = 26.50021 eV 4 --> A W_1 + e( 57 - 60) = 26.50021 eV 4 --> B W_3 + e( 57 - 60) = 26.50021 eV 4 --> E W_4 + e( 57 - 60) = 26.50021 eV 4 --> E* W_2 + e( 61 - 64) = 27.96170 eV 4 --> A W_1 + e( 61 - 64) = 27.96170 eV 4 --> B W_3 + e( 61 - 64) = 27.96170 eV 4 --> E W_4 + e( 61 - 64) = 27.96170 eV 4 --> E* W_2 + e( 65 - 68) = 31.56130 eV 4 --> A W_1 + e( 65 - 68) = 31.56130 eV 4 --> B W_3 + e( 65 - 68) = 31.56130 eV 4 --> E W_4 + e( 65 - 68) = 31.56130 eV 4 --> E* W_2 + e( 69 - 72) = 34.14713 eV 4 --> A W_1 + e( 69 - 72) = 34.14713 eV 4 --> B W_3 + e( 69 - 72) = 34.14713 eV 4 --> E W_4 + e( 69 - 72) = 34.14713 eV 4 --> E* W_2 + e( 73 - 76) = 34.99298 eV 4 --> A W_1 + e( 73 - 76) = 34.99298 eV 4 --> B W_3 + e( 73 - 76) = 34.99298 eV 4 --> E W_4 + e( 73 - 76) = 34.99298 eV 4 --> E* W_2 + e( 77 - 80) = 36.35183 eV 4 --> A W_1 + e( 77 - 80) = 36.35183 eV 4 --> B W_3 + e( 77 - 80) = 36.35183 eV 4 --> E W_4 + e( 77 - 80) = 36.35183 eV 4 --> E* W_2 + e( 81 - 84) = 39.21503 eV 4 --> A W_1 + e( 81 - 84) = 39.21503 eV 4 --> B W_3 + e( 81 - 84) = 39.21503 eV 4 --> E W_4 + e( 81 - 84) = 39.21503 eV 4 --> E* W_2 + e( 85 - 88) = 39.97832 eV 4 --> A W_1 + e( 85 - 88) = 39.97832 eV 4 --> B W_3 + e( 85 - 88) = 39.97832 eV 4 --> E W_4 + e( 85 - 88) = 39.97832 eV 4 --> E* W_2 + e( 89 - 92) = 46.34120 eV 4 --> A W_1 + e( 89 - 92) = 46.34120 eV 4 --> B W_3 + e( 89 - 92) = 46.34120 eV 4 --> E W_4 + e( 89 - 92) = 46.34120 eV 4 --> E* W_2 + e( 93 - 96) = 46.70743 eV 4 --> A W_1 + e( 93 - 96) = 46.70743 eV 4 --> B W_3 + e( 93 - 96) = 46.70743 eV 4 --> E W_4 + e( 93 - 96) = 46.70743 eV 4 --> E* W_2 + e( 97 -100) = 46.74271 eV 4 --> A W_1 + e( 97 -100) = 46.74271 eV 4 --> B W_3 + e( 97 -100) = 46.74271 eV 4 --> E W_4 + e( 97 -100) = 46.74271 eV 4 --> E* W_2 + e(101 -104) = 52.60336 eV 4 --> A W_1 + e(101 -104) = 52.60336 eV 4 --> B W_3 + e(101 -104) = 52.60336 eV 4 --> E W_4 + e(101 -104) = 52.60336 eV 4 --> E* W_2 + e(105 -108) = 53.34298 eV 4 --> A W_1 + e(105 -108) = 53.34298 eV 4 --> B W_3 + e(105 -108) = 53.34298 eV 4 --> E W_4 + e(105 -108) = 53.34298 eV 4 --> E* W_2 + e(109 -112) = 54.88528 eV 4 --> A W_1 + e(109 -112) = 54.88528 eV 4 --> B W_3 + e(109 -112) = 54.88528 eV 4 --> E W_4 + e(109 -112) = 54.88528 eV 4 --> E* W_2 + e(113 -116) = 55.14544 eV 4 --> A W_1 + e(113 -116) = 55.14544 eV 4 --> B W_3 + e(113 -116) = 55.14544 eV 4 --> E W_4 + e(113 -116) = 55.14544 eV 4 --> E* W_2 + e(117 -120) = 56.47566 eV 4 --> A W_1 + e(117 -120) = 56.47566 eV 4 --> B W_3 + e(117 -120) = 56.47566 eV 4 --> E W_4 + e(117 -120) = 56.47566 eV 4 --> E* W_2 + e(121 -124) = 57.46085 eV 4 --> A W_1 + e(121 -124) = 57.46085 eV 4 --> B W_3 + e(121 -124) = 57.46085 eV 4 --> E W_4 + e(121 -124) = 57.46085 eV 4 --> E* W_2 + e(125 -128) = 58.18948 eV 4 --> A W_1 + e(125 -128) = 58.18948 eV 4 --> B W_3 + e(125 -128) = 58.18948 eV 4 --> E W_4 + e(125 -128) = 58.18948 eV 4 --> E* W_2 + e(129 -132) = 59.22126 eV 4 --> A W_1 + e(129 -132) = 59.22126 eV 4 --> B W_3 + e(129 -132) = 59.22126 eV 4 --> E W_4 + e(129 -132) = 59.22126 eV 4 --> E* W_2 + e(133 -136) = 65.08176 eV 4 --> A W_1 + e(133 -136) = 65.08176 eV 4 --> B W_3 + e(133 -136) = 65.08176 eV 4 --> E W_4 + e(133 -136) = 65.08176 eV 4 --> E* W_2 + e(137 -140) = 65.61375 eV 4 --> A W_1 + e(137 -140) = 65.61375 eV 4 --> B W_3 + e(137 -140) = 65.61375 eV 4 --> E W_4 + e(137 -140) = 65.61375 eV 4 --> E* W_2 + e(141 -144) = 66.22000 eV 4 --> A W_1 + e(141 -144) = 66.22000 eV 4 --> B W_3 + e(141 -144) = 66.22000 eV 4 --> E W_4 + e(141 -144) = 66.22000 eV 4 --> E* W_2 + e(145 -148) = 67.38975 eV 4 --> A W_1 + e(145 -148) = 67.38975 eV 4 --> B W_3 + e(145 -148) = 67.38975 eV 4 --> E W_4 + e(145 -148) = 67.38975 eV 4 --> E* W_2 + e(149 -152) = 68.60196 eV 4 --> A W_1 + e(149 -152) = 68.60196 eV 4 --> B W_3 + e(149 -152) = 68.60196 eV 4 --> E W_4 + e(149 -152) = 68.60196 eV 4 --> E* W_2 + e(153 -156) = 69.04465 eV 4 --> A W_1 + e(153 -156) = 69.04465 eV 4 --> B W_3 + e(153 -156) = 69.04465 eV 4 --> E W_4 + e(153 -156) = 69.04465 eV 4 --> E* W_2 + e(157 -160) = 71.04156 eV 4 --> A W_1 + e(157 -160) = 71.04156 eV 4 --> B W_3 + e(157 -160) = 71.04156 eV 4 --> E W_4 + e(157 -160) = 71.04156 eV 4 --> E* W_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25417, 0.49583, 0.00000 ) + + point group C_1 (1) + there are 1 classes + the character table: + + E +A 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.29171 eV 1 --> A + e( 2 - 3) = -5.29141 eV 2 --> 2 A + e( 4 - 4) = -5.21733 eV 1 --> A + e( 5 - 5) = -1.22196 eV 1 --> A + e( 6 - 6) = -1.16476 eV 1 --> A + e( 7 - 8) = -1.10129 eV 2 --> 2 A + e( 9 - 10) = 2.93721 eV 2 --> 2 A + e( 11 - 11) = 2.96222 eV 1 --> A + e( 12 - 12) = 3.01405 eV 1 --> A + e( 13 - 13) = 4.49208 eV 1 --> A + e( 14 - 15) = 4.49960 eV 2 --> 2 A + e( 16 - 16) = 4.54130 eV 1 --> A + e( 17 - 17) = 6.78961 eV 1 --> A + e( 18 - 18) = 6.86936 eV 1 --> A + e( 19 - 20) = 6.90384 eV 2 --> 2 A + e( 21 - 21) = 7.81066 eV 1 --> A + e( 22 - 23) = 7.85274 eV 2 --> 2 A + e( 24 - 24) = 7.87644 eV 1 --> A + e( 25 - 26) = 7.91857 eV 2 --> 2 A + e( 27 - 27) = 7.94832 eV 1 --> A + e( 28 - 28) = 7.97083 eV 1 --> A + e( 29 - 29) = 10.46351 eV 1 --> A + e( 30 - 31) = 10.48723 eV 2 --> 2 A + e( 32 - 32) = 10.56608 eV 1 --> A + e( 33 - 34) = 19.94496 eV 2 --> 2 A + e( 35 - 35) = 20.05725 eV 1 --> A + e( 36 - 36) = 20.07290 eV 1 --> A + e( 37 - 37) = 21.71916 eV 1 --> A + e( 38 - 39) = 21.84267 eV 2 --> 2 A + e( 40 - 40) = 21.84606 eV 1 --> A + e( 41 - 41) = 23.40264 eV 1 --> A + e( 42 - 42) = 23.47929 eV 1 --> A + e( 43 - 44) = 23.52461 eV 2 --> 2 A + e( 45 - 45) = 24.12955 eV 1 --> A + e( 46 - 47) = 24.21599 eV 2 --> 2 A + e( 48 - 48) = 24.28242 eV 1 --> A + e( 49 - 49) = 24.95225 eV 1 --> A + e( 50 - 51) = 25.01618 eV 2 --> 2 A + e( 52 - 52) = 25.08598 eV 1 --> A + e( 53 - 54) = 25.14178 eV 2 --> 2 A + e( 55 - 55) = 25.17560 eV 1 --> A + e( 56 - 56) = 25.27970 eV 1 --> A + e( 57 - 57) = 26.46032 eV 1 --> A + e( 58 - 59) = 26.47857 eV 2 --> 2 A + e( 60 - 60) = 26.58529 eV 1 --> A + e( 61 - 62) = 27.94185 eV 2 --> 2 A + e( 63 - 63) = 27.94779 eV 1 --> A + e( 64 - 64) = 28.00880 eV 1 --> A + e( 65 - 65) = 31.49087 eV 1 --> A + e( 66 - 66) = 31.57453 eV 1 --> A + e( 67 - 68) = 31.59275 eV 2 --> 2 A + e( 69 - 69) = 34.12690 eV 1 --> A + e( 70 - 71) = 34.14037 eV 2 --> 2 A + e( 72 - 72) = 34.18106 eV 1 --> A + e( 73 - 73) = 34.96230 eV 1 --> A + e( 74 - 74) = 34.98322 eV 1 --> A + e( 75 - 76) = 35.01259 eV 2 --> 2 A + e( 77 - 77) = 36.32539 eV 1 --> A + e( 78 - 78) = 36.36009 eV 1 --> A + e( 79 - 80) = 36.36023 eV 2 --> 2 A + e( 81 - 81) = 39.09146 eV 1 --> A + e( 82 - 82) = 39.21865 eV 1 --> A + e( 83 - 84) = 39.27689 eV 2 --> 2 A + e( 85 - 85) = 39.88491 eV 1 --> A + e( 86 - 86) = 39.95445 eV 1 --> A + e( 87 - 88) = 40.03813 eV 2 --> 2 A + e( 89 - 90) = 46.31949 eV 2 --> 2 A + e( 91 - 91) = 46.34337 eV 1 --> A + e( 92 - 92) = 46.37725 eV 1 --> A + e( 93 - 94) = 46.57193 eV 2 --> 2 A + e( 95 - 95) = 46.67734 eV 1 --> A + e( 96 - 96) = 46.71564 eV 1 --> A + e( 97 - 97) = 46.75811 eV 1 --> A + e( 98 - 98) = 46.83375 eV 1 --> A + e( 99 -100) = 46.83637 eV 2 --> 2 A + e(101 -101) = 52.51705 eV 1 --> A + e(102 -102) = 52.58554 eV 1 --> A + e(103 -104) = 52.65749 eV 2 --> 2 A + e(105 -105) = 53.29843 eV 1 --> A + e(106 -107) = 53.35451 eV 2 --> 2 A + e(108 -108) = 53.36503 eV 1 --> A + e(109 -110) = 54.85705 eV 2 --> 2 A + e(111 -111) = 54.85789 eV 1 --> A + e(112 -112) = 54.96712 eV 1 --> A + e(113 -113) = 55.08973 eV 1 --> A + e(114 -114) = 55.14274 eV 1 --> A + e(115 -116) = 55.17361 eV 2 --> 2 A + e(117 -118) = 56.32762 eV 2 --> 2 A + e(119 -119) = 56.55378 eV 1 --> A + e(120 -120) = 56.70111 eV 1 --> A + e(121 -121) = 57.33550 eV 1 --> A + e(122 -123) = 57.49683 eV 2 --> 2 A + e(124 -124) = 57.51442 eV 1 --> A + e(125 -125) = 58.15419 eV 1 --> A + e(126 -126) = 58.15544 eV 1 --> A + e(127 -128) = 58.22335 eV 2 --> 2 A + e(129 -129) = 59.16878 eV 1 --> A + e(130 -130) = 59.18184 eV 1 --> A + e(131 -132) = 59.26729 eV 2 --> 2 A + e(133 -133) = 64.93887 eV 1 --> A + e(134 -135) = 65.05258 eV 2 --> 2 A + e(136 -136) = 65.28402 eV 1 --> A + e(137 -138) = 65.51022 eV 2 --> 2 A + e(139 -139) = 65.69925 eV 1 --> A + e(140 -140) = 65.73462 eV 1 --> A + e(141 -141) = 66.10765 eV 1 --> A + e(142 -143) = 66.23396 eV 2 --> 2 A + e(144 -144) = 66.29529 eV 1 --> A + e(145 -146) = 67.30039 eV 2 --> 2 A + e(147 -147) = 67.44661 eV 1 --> A + e(148 -148) = 67.51997 eV 1 --> A + e(149 -149) = 68.55115 eV 1 --> A + e(150 -151) = 68.55608 eV 2 --> 2 A + e(152 -152) = 68.74418 eV 1 --> A + e(153 -154) = 68.99024 eV 2 --> 2 A + e(155 -155) = 69.02396 eV 1 --> A + e(156 -156) = 69.17754 eV 1 --> A + e(157 -157) = 70.94074 eV 1 --> A + e(158 -159) = 71.06935 eV 2 --> 2 A + e(160 -160) = 71.08644 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25833, 0.49167, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.30954 eV 1 --> A + e( 2 - 3) = -5.30895 eV 2 --> 2 A + e( 4 - 4) = -5.16084 eV 1 --> A + e( 5 - 5) = -1.29679 eV 1 --> A + e( 6 - 6) = -1.18154 eV 1 --> A + e( 7 - 8) = -1.05511 eV 2 --> 2 A + e( 9 - 10) = 2.90699 eV 2 --> 2 A + e( 11 - 11) = 2.96058 eV 1 --> A + e( 12 - 12) = 3.06500 eV 1 --> A + e( 13 - 13) = 4.47791 eV 1 --> A + e( 14 - 15) = 4.49711 eV 2 --> 2 A + e( 16 - 16) = 4.57706 eV 1 --> A + e( 17 - 17) = 6.71163 eV 1 --> A + e( 18 - 18) = 6.87052 eV 1 --> A + e( 19 - 20) = 6.93460 eV 2 --> 2 A + e( 21 - 21) = 7.74170 eV 1 --> A + e( 22 - 23) = 7.79963 eV 2 --> 2 A + e( 24 - 24) = 7.87309 eV 1 --> A + e( 25 - 26) = 7.96202 eV 2 --> 2 A + e( 27 - 27) = 7.99074 eV 1 --> A + e( 28 - 28) = 8.03476 eV 1 --> A + e( 29 - 29) = 10.42528 eV 1 --> A + e( 30 - 31) = 10.47247 eV 2 --> 2 A + e( 32 - 32) = 10.62979 eV 1 --> A + e( 33 - 34) = 19.88572 eV 2 --> 2 A + e( 35 - 35) = 20.11047 eV 1 --> A + e( 36 - 36) = 20.14117 eV 1 --> A + e( 37 - 37) = 21.62740 eV 1 --> A + e( 38 - 39) = 21.87364 eV 2 --> 2 A + e( 40 - 40) = 21.87995 eV 1 --> A + e( 41 - 41) = 23.32357 eV 1 --> A + e( 42 - 42) = 23.47402 eV 1 --> A + e( 43 - 44) = 23.56626 eV 2 --> 2 A + e( 45 - 45) = 24.04762 eV 1 --> A + e( 46 - 47) = 24.21838 eV 2 --> 2 A + e( 48 - 48) = 24.35270 eV 1 --> A + e( 49 - 49) = 24.88617 eV 1 --> A + e( 50 - 51) = 25.01013 eV 2 --> 2 A + e( 52 - 53) = 25.10428 eV 2 --> 2 A + e( 54 - 54) = 25.15378 eV 1 --> A + e( 55 - 55) = 25.16899 eV 1 --> A + e( 56 - 56) = 25.37525 eV 1 --> A + e( 57 - 57) = 26.42077 eV 1 --> A + e( 58 - 59) = 26.45904 eV 2 --> 2 A + e( 60 - 60) = 26.66974 eV 1 --> A + e( 61 - 62) = 27.91947 eV 2 --> 2 A + e( 63 - 63) = 27.93400 eV 1 --> A + e( 64 - 64) = 28.04798 eV 1 --> A + e( 65 - 65) = 31.42133 eV 1 --> A + e( 66 - 66) = 31.59504 eV 1 --> A + e( 67 - 68) = 31.62568 eV 2 --> 2 A + e( 69 - 69) = 34.10617 eV 1 --> A + e( 70 - 71) = 34.13387 eV 2 --> 2 A + e( 72 - 72) = 34.21524 eV 1 --> A + e( 73 - 73) = 34.93238 eV 1 --> A + e( 74 - 74) = 34.97141 eV 1 --> A + e( 75 - 76) = 35.03159 eV 2 --> 2 A + e( 77 - 77) = 36.29765 eV 1 --> A + e( 78 - 78) = 36.36762 eV 1 --> A + e( 79 - 80) = 36.36829 eV 2 --> 2 A + e( 81 - 81) = 38.97055 eV 1 --> A + e( 82 - 82) = 39.22330 eV 1 --> A + e( 83 - 84) = 39.34069 eV 2 --> 2 A + e( 85 - 85) = 39.79293 eV 1 --> A + e( 86 - 86) = 39.93194 eV 1 --> A + e( 87 - 88) = 40.09882 eV 2 --> 2 A + e( 89 - 90) = 46.29295 eV 2 --> 2 A + e( 91 - 91) = 46.34578 eV 1 --> A + e( 92 - 92) = 46.41268 eV 1 --> A + e( 93 - 94) = 46.42009 eV 2 --> 2 A + e( 95 - 95) = 46.64808 eV 1 --> A + e( 96 - 96) = 46.68969 eV 1 --> A + e( 97 - 97) = 46.80479 eV 1 --> A + e( 98 - 98) = 46.92583 eV 1 --> A + e( 99 -100) = 46.94774 eV 2 --> 2 A + e(101 -101) = 52.43068 eV 1 --> A + e(102 -102) = 52.56900 eV 1 --> A + e(103 -104) = 52.71487 eV 2 --> 2 A + e(105 -105) = 53.25984 eV 1 --> A + e(106 -107) = 53.36371 eV 2 --> 2 A + e(108 -108) = 53.38707 eV 1 --> A + e(109 -110) = 54.82823 eV 2 --> 2 A + e(111 -111) = 54.82910 eV 1 --> A + e(112 -112) = 55.03543 eV 1 --> A + e(113 -113) = 55.04717 eV 1 --> A + e(114 -114) = 55.13965 eV 1 --> A + e(115 -116) = 55.19923 eV 2 --> 2 A + e(117 -118) = 56.18456 eV 2 --> 2 A + e(119 -119) = 56.63329 eV 1 --> A + e(120 -120) = 56.93045 eV 1 --> A + e(121 -121) = 57.21132 eV 1 --> A + e(122 -123) = 57.53259 eV 2 --> 2 A + e(124 -124) = 57.56820 eV 1 --> A + e(125 -125) = 58.11958 eV 1 --> A + e(126 -126) = 58.12178 eV 1 --> A + e(127 -128) = 58.25517 eV 2 --> 2 A + e(129 -129) = 59.11283 eV 1 --> A + e(130 -130) = 59.14293 eV 1 --> A + e(131 -132) = 59.31477 eV 2 --> 2 A + e(133 -133) = 64.79698 eV 1 --> A + e(134 -135) = 65.02457 eV 2 --> 2 A + e(136 -137) = 65.40556 eV 2 --> 2 A + e(138 -138) = 65.48493 eV 1 --> A + e(139 -139) = 65.78334 eV 1 --> A + e(140 -140) = 65.85729 eV 1 --> A + e(141 -141) = 65.99453 eV 1 --> A + e(142 -143) = 66.24408 eV 2 --> 2 A + e(144 -144) = 66.35964 eV 1 --> A + e(145 -146) = 67.21639 eV 2 --> 2 A + e(147 -147) = 67.50399 eV 1 --> A + e(148 -148) = 67.65697 eV 1 --> A + e(149 -149) = 68.50218 eV 1 --> A + e(150 -151) = 68.51084 eV 2 --> 2 A + e(152 -152) = 68.88254 eV 1 --> A + e(153 -154) = 68.93845 eV 2 --> 2 A + e(155 -155) = 69.00659 eV 1 --> A + e(156 -156) = 69.30909 eV 1 --> A + e(157 -157) = 70.83437 eV 1 --> A + e(158 -159) = 71.09898 eV 2 --> 2 A + e(160 -160) = 71.13211 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26250, 0.48750, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.32674 eV 1 --> A + e( 2 - 3) = -5.32587 eV 2 --> 2 A + e( 4 - 4) = -5.10380 eV 1 --> A + e( 5 - 5) = -1.37185 eV 1 --> A + e( 6 - 6) = -1.19773 eV 1 --> A + e( 7 - 8) = -1.00890 eV 2 --> 2 A + e( 9 - 10) = 2.87323 eV 2 --> 2 A + e( 11 - 11) = 2.95887 eV 1 --> A + e( 12 - 12) = 3.11654 eV 1 --> A + e( 13 - 13) = 4.46436 eV 1 --> A + e( 14 - 15) = 4.49884 eV 2 --> 2 A + e( 16 - 16) = 4.61401 eV 1 --> A + e( 17 - 17) = 6.63403 eV 1 --> A + e( 18 - 18) = 6.87147 eV 1 --> A + e( 19 - 20) = 6.96060 eV 2 --> 2 A + e( 21 - 21) = 7.67294 eV 1 --> A + e( 22 - 23) = 7.74686 eV 2 --> 2 A + e( 24 - 24) = 7.86978 eV 1 --> A + e( 25 - 26) = 8.00999 eV 2 --> 2 A + e( 27 - 27) = 8.03351 eV 1 --> A + e( 28 - 28) = 8.09888 eV 1 --> A + e( 29 - 29) = 10.38667 eV 1 --> A + e( 30 - 31) = 10.45739 eV 2 --> 2 A + e( 32 - 32) = 10.69238 eV 1 --> A + e( 33 - 34) = 19.82755 eV 2 --> 2 A + e( 35 - 35) = 20.16444 eV 1 --> A + e( 36 - 36) = 20.20953 eV 1 --> A + e( 37 - 37) = 21.53808 eV 1 --> A + e( 38 - 39) = 21.90487 eV 2 --> 2 A + e( 40 - 40) = 21.91406 eV 1 --> A + e( 41 - 41) = 23.24586 eV 1 --> A + e( 42 - 42) = 23.46710 eV 1 --> A + e( 43 - 44) = 23.60800 eV 2 --> 2 A + e( 45 - 45) = 23.96582 eV 1 --> A + e( 46 - 47) = 24.21862 eV 2 --> 2 A + e( 48 - 48) = 24.42237 eV 1 --> A + e( 49 - 49) = 24.82011 eV 1 --> A + e( 50 - 51) = 24.99754 eV 2 --> 2 A + e( 52 - 53) = 25.07405 eV 2 --> 2 A + e( 54 - 54) = 25.16389 eV 1 --> A + e( 55 - 55) = 25.22173 eV 1 --> A + e( 56 - 56) = 25.47016 eV 1 --> A + e( 57 - 57) = 26.38386 eV 1 --> A + e( 58 - 59) = 26.44137 eV 2 --> 2 A + e( 60 - 60) = 26.75337 eV 1 --> A + e( 61 - 62) = 27.89427 eV 2 --> 2 A + e( 63 - 63) = 27.92088 eV 1 --> A + e( 64 - 64) = 28.07934 eV 1 --> A + e( 65 - 65) = 31.35294 eV 1 --> A + e( 66 - 66) = 31.62283 eV 1 --> A + e( 67 - 68) = 31.65913 eV 2 --> 2 A + e( 69 - 69) = 34.08492 eV 1 --> A + e( 70 - 71) = 34.12768 eV 2 --> 2 A + e( 72 - 72) = 34.24966 eV 1 --> A + e( 73 - 73) = 34.90325 eV 1 --> A + e( 74 - 74) = 34.95752 eV 1 --> A + e( 75 - 76) = 35.05010 eV 2 --> 2 A + e( 77 - 77) = 36.27226 eV 1 --> A + e( 78 - 78) = 36.37444 eV 1 --> A + e( 79 - 80) = 36.37600 eV 2 --> 2 A + e( 81 - 81) = 38.85246 eV 1 --> A + e( 82 - 82) = 39.22891 eV 1 --> A + e( 83 - 84) = 39.40658 eV 2 --> 2 A + e( 85 - 85) = 39.70295 eV 1 --> A + e( 86 - 86) = 39.91090 eV 1 --> A + e( 87 - 88) = 40.15968 eV 2 --> 2 A + e( 89 - 90) = 46.26188 eV 2 --> 2 A + e( 91 - 92) = 46.26885 eV 2 --> 2 A + e( 93 - 93) = 46.34857 eV 1 --> A + e( 94 - 94) = 46.44760 eV 1 --> A + e( 95 - 95) = 46.61966 eV 1 --> A + e( 96 - 96) = 46.66483 eV 1 --> A + e( 97 - 97) = 46.84732 eV 1 --> A + e( 98 - 98) = 47.01893 eV 1 --> A + e( 99 -100) = 47.05997 eV 2 --> 2 A + e(101 -101) = 52.34420 eV 1 --> A + e(102 -102) = 52.55370 eV 1 --> A + e(103 -104) = 52.77497 eV 2 --> 2 A + e(105 -105) = 53.22739 eV 1 --> A + e(106 -107) = 53.37071 eV 2 --> 2 A + e(108 -108) = 53.40903 eV 1 --> A + e(109 -110) = 54.79848 eV 2 --> 2 A + e(111 -111) = 54.80004 eV 1 --> A + e(112 -112) = 54.98261 eV 1 --> A + e(113 -113) = 55.12530 eV 1 --> A + e(114 -114) = 55.13604 eV 1 --> A + e(115 -116) = 55.22229 eV 2 --> 2 A + e(117 -118) = 56.04764 eV 2 --> 2 A + e(119 -119) = 56.71412 eV 1 --> A + e(120 -120) = 57.08974 eV 1 --> A + e(121 -121) = 57.16258 eV 1 --> A + e(122 -123) = 57.56828 eV 2 --> 2 A + e(124 -124) = 57.62230 eV 1 --> A + e(125 -125) = 58.08568 eV 1 --> A + e(126 -126) = 58.08853 eV 1 --> A + e(127 -128) = 58.28552 eV 2 --> 2 A + e(129 -129) = 59.05375 eV 1 --> A + e(130 -130) = 59.10464 eV 1 --> A + e(131 -132) = 59.36323 eV 2 --> 2 A + e(133 -133) = 64.65618 eV 1 --> A + e(134 -135) = 64.99779 eV 2 --> 2 A + e(136 -137) = 65.29948 eV 2 --> 2 A + e(138 -138) = 65.68428 eV 1 --> A + e(139 -139) = 65.86627 eV 1 --> A + e(140 -140) = 65.88151 eV 1 --> A + e(141 -141) = 65.98132 eV 1 --> A + e(142 -143) = 66.24804 eV 2 --> 2 A + e(144 -144) = 66.41400 eV 1 --> A + e(145 -146) = 67.14033 eV 2 --> 2 A + e(147 -147) = 67.56346 eV 1 --> A + e(148 -148) = 67.79933 eV 1 --> A + e(149 -149) = 68.45501 eV 1 --> A + e(150 -151) = 68.46632 eV 2 --> 2 A + e(152 -153) = 68.88902 eV 2 --> 2 A + e(154 -154) = 68.99311 eV 1 --> A + e(155 -155) = 69.01689 eV 1 --> A + e(156 -156) = 69.43930 eV 1 --> A + e(157 -157) = 70.72329 eV 1 --> A + e(158 -159) = 71.12988 eV 2 --> 2 A + e(160 -160) = 71.18092 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26667, 0.48333, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.34321 eV 1 --> A + e( 2 - 3) = -5.34219 eV 2 --> 2 A + e( 4 - 4) = -5.04620 eV 1 --> A + e( 5 - 5) = -1.44709 eV 1 --> A + e( 6 - 6) = -1.21291 eV 1 --> A + e( 7 - 8) = -0.96280 eV 2 --> 2 A + e( 9 - 10) = 2.83647 eV 2 --> 2 A + e( 11 - 11) = 2.95661 eV 1 --> A + e( 12 - 12) = 3.16799 eV 1 --> A + e( 13 - 13) = 4.45088 eV 1 --> A + e( 14 - 15) = 4.50464 eV 2 --> 2 A + e( 16 - 16) = 4.65132 eV 1 --> A + e( 17 - 17) = 6.55682 eV 1 --> A + e( 18 - 18) = 6.87241 eV 1 --> A + e( 19 - 20) = 6.98221 eV 2 --> 2 A + e( 21 - 21) = 7.60441 eV 1 --> A + e( 22 - 23) = 7.69506 eV 2 --> 2 A + e( 24 - 24) = 7.86651 eV 1 --> A + e( 25 - 26) = 8.06103 eV 2 --> 2 A + e( 27 - 27) = 8.07632 eV 1 --> A + e( 28 - 28) = 8.16059 eV 1 --> A + e( 29 - 29) = 10.34767 eV 1 --> A + e( 30 - 31) = 10.44126 eV 2 --> 2 A + e( 32 - 32) = 10.75219 eV 1 --> A + e( 33 - 34) = 19.76964 eV 2 --> 2 A + e( 35 - 35) = 20.21914 eV 1 --> A + e( 36 - 36) = 20.27808 eV 1 --> A + e( 37 - 37) = 21.44975 eV 1 --> A + e( 38 - 39) = 21.93709 eV 2 --> 2 A + e( 40 - 40) = 21.94816 eV 1 --> A + e( 41 - 41) = 23.16995 eV 1 --> A + e( 42 - 42) = 23.45857 eV 1 --> A + e( 43 - 44) = 23.64928 eV 2 --> 2 A + e( 45 - 45) = 23.88404 eV 1 --> A + e( 46 - 47) = 24.21652 eV 2 --> 2 A + e( 48 - 48) = 24.49153 eV 1 --> A + e( 49 - 49) = 24.75445 eV 1 --> A + e( 50 - 51) = 24.97497 eV 2 --> 2 A + e( 52 - 53) = 25.05313 eV 2 --> 2 A + e( 54 - 54) = 25.16030 eV 1 --> A + e( 55 - 55) = 25.28981 eV 1 --> A + e( 56 - 56) = 25.56472 eV 1 --> A + e( 57 - 57) = 26.34423 eV 1 --> A + e( 58 - 59) = 26.42612 eV 2 --> 2 A + e( 60 - 60) = 26.83571 eV 1 --> A + e( 61 - 62) = 27.86759 eV 2 --> 2 A + e( 63 - 63) = 27.90738 eV 1 --> A + e( 64 - 64) = 28.10259 eV 1 --> A + e( 65 - 65) = 31.28575 eV 1 --> A + e( 66 - 66) = 31.65704 eV 1 --> A + e( 67 - 68) = 31.69360 eV 2 --> 2 A + e( 69 - 69) = 34.06349 eV 1 --> A + e( 70 - 71) = 34.12170 eV 2 --> 2 A + e( 72 - 72) = 34.28430 eV 1 --> A + e( 73 - 73) = 34.87552 eV 1 --> A + e( 74 - 74) = 34.94149 eV 1 --> A + e( 75 - 76) = 35.06780 eV 2 --> 2 A + e( 77 - 77) = 36.24192 eV 1 --> A + e( 78 - 78) = 36.38021 eV 1 --> A + e( 79 - 80) = 36.38264 eV 2 --> 2 A + e( 81 - 81) = 38.73735 eV 1 --> A + e( 82 - 82) = 39.23543 eV 1 --> A + e( 83 - 84) = 39.47415 eV 2 --> 2 A + e( 85 - 85) = 39.61491 eV 1 --> A + e( 86 - 86) = 39.89079 eV 1 --> A + e( 87 - 88) = 40.22202 eV 2 --> 2 A + e( 89 - 90) = 46.11849 eV 2 --> 2 A + e( 91 - 92) = 46.22636 eV 2 --> 2 A + e( 93 - 93) = 46.35160 eV 1 --> A + e( 94 - 94) = 46.48264 eV 1 --> A + e( 95 - 95) = 46.59217 eV 1 --> A + e( 96 - 96) = 46.64106 eV 1 --> A + e( 97 - 97) = 46.88556 eV 1 --> A + e( 98 - 98) = 47.11304 eV 1 --> A + e( 99 -100) = 47.17245 eV 2 --> 2 A + e(101 -101) = 52.25747 eV 1 --> A + e(102 -102) = 52.53965 eV 1 --> A + e(103 -104) = 52.83764 eV 2 --> 2 A + e(105 -105) = 53.20123 eV 1 --> A + e(106 -107) = 53.37552 eV 2 --> 2 A + e(108 -108) = 53.43113 eV 1 --> A + e(109 -110) = 54.76435 eV 2 --> 2 A + e(111 -111) = 54.77138 eV 1 --> A + e(112 -112) = 54.93149 eV 1 --> A + e(113 -113) = 55.13173 eV 1 --> A + e(114 -114) = 55.20244 eV 1 --> A + e(115 -116) = 55.24306 eV 2 --> 2 A + e(117 -118) = 55.91832 eV 2 --> 2 A + e(119 -119) = 56.79540 eV 1 --> A + e(120 -120) = 56.96728 eV 1 --> A + e(121 -121) = 57.39684 eV 1 --> A + e(122 -123) = 57.60415 eV 2 --> 2 A + e(124 -124) = 57.67582 eV 1 --> A + e(125 -125) = 58.05371 eV 1 --> A + e(126 -126) = 58.05574 eV 1 --> A + e(127 -128) = 58.31349 eV 2 --> 2 A + e(129 -129) = 58.99094 eV 1 --> A + e(130 -130) = 59.06705 eV 1 --> A + e(131 -132) = 59.41239 eV 2 --> 2 A + e(133 -133) = 64.51687 eV 1 --> A + e(134 -135) = 64.97206 eV 2 --> 2 A + e(136 -137) = 65.19282 eV 2 --> 2 A + e(138 -138) = 65.76902 eV 1 --> A + e(139 -139) = 65.88187 eV 1 --> A + e(140 -140) = 65.94704 eV 1 --> A + e(141 -141) = 66.10552 eV 1 --> A + e(142 -143) = 66.24362 eV 2 --> 2 A + e(144 -144) = 66.45859 eV 1 --> A + e(145 -146) = 67.07650 eV 2 --> 2 A + e(147 -147) = 67.61909 eV 1 --> A + e(148 -148) = 67.94464 eV 1 --> A + e(149 -149) = 68.40962 eV 1 --> A + e(150 -151) = 68.42252 eV 2 --> 2 A + e(152 -153) = 68.84238 eV 2 --> 2 A + e(154 -154) = 68.98410 eV 1 --> A + e(155 -155) = 69.14711 eV 1 --> A + e(156 -156) = 69.56871 eV 1 --> A + e(157 -157) = 70.60787 eV 1 --> A + e(158 -159) = 71.16233 eV 2 --> 2 A + e(160 -160) = 71.22762 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27083, 0.47917, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.35931 eV 1 --> A + e( 2 - 3) = -5.35805 eV 2 --> 2 A + e( 4 - 4) = -4.98806 eV 1 --> A + e( 5 - 5) = -1.52204 eV 1 --> A + e( 6 - 6) = -1.22794 eV 1 --> A + e( 7 - 8) = -0.91693 eV 2 --> 2 A + e( 9 - 10) = 2.79683 eV 2 --> 2 A + e( 11 - 11) = 2.95446 eV 1 --> A + e( 12 - 12) = 3.22022 eV 1 --> A + e( 13 - 13) = 4.43798 eV 1 --> A + e( 14 - 15) = 4.51399 eV 2 --> 2 A + e( 16 - 16) = 4.69017 eV 1 --> A + e( 17 - 17) = 6.47989 eV 1 --> A + e( 18 - 18) = 6.87275 eV 1 --> A + e( 19 - 20) = 6.99979 eV 2 --> 2 A + e( 21 - 21) = 7.53558 eV 1 --> A + e( 22 - 23) = 7.64298 eV 2 --> 2 A + e( 24 - 24) = 7.86318 eV 1 --> A + e( 25 - 26) = 8.11585 eV 2 --> 2 A + e( 27 - 27) = 8.11905 eV 1 --> A + e( 28 - 28) = 8.22109 eV 1 --> A + e( 29 - 29) = 10.30817 eV 1 --> A + e( 30 - 31) = 10.42435 eV 2 --> 2 A + e( 32 - 32) = 10.81220 eV 1 --> A + e( 33 - 34) = 19.71213 eV 2 --> 2 A + e( 35 - 35) = 20.27444 eV 1 --> A + e( 36 - 36) = 20.34590 eV 1 --> A + e( 37 - 37) = 21.36294 eV 1 --> A + e( 38 - 39) = 21.96929 eV 2 --> 2 A + e( 40 - 40) = 21.98259 eV 1 --> A + e( 41 - 41) = 23.09456 eV 1 --> A + e( 42 - 42) = 23.44843 eV 1 --> A + e( 43 - 44) = 23.68971 eV 2 --> 2 A + e( 45 - 45) = 23.80276 eV 1 --> A + e( 46 - 47) = 24.21220 eV 2 --> 2 A + e( 48 - 48) = 24.55852 eV 1 --> A + e( 49 - 49) = 24.68794 eV 1 --> A + e( 50 - 51) = 24.94549 eV 2 --> 2 A + e( 52 - 53) = 25.03980 eV 2 --> 2 A + e( 54 - 54) = 25.15732 eV 1 --> A + e( 55 - 55) = 25.35692 eV 1 --> A + e( 56 - 56) = 25.65767 eV 1 --> A + e( 57 - 57) = 26.30549 eV 1 --> A + e( 58 - 59) = 26.41241 eV 2 --> 2 A + e( 60 - 60) = 26.91686 eV 1 --> A + e( 61 - 62) = 27.83903 eV 2 --> 2 A + e( 63 - 63) = 27.89299 eV 1 --> A + e( 64 - 64) = 28.11811 eV 1 --> A + e( 65 - 65) = 31.21936 eV 1 --> A + e( 66 - 66) = 31.69927 eV 1 --> A + e( 67 - 68) = 31.72835 eV 2 --> 2 A + e( 69 - 69) = 34.04114 eV 1 --> A + e( 70 - 71) = 34.11587 eV 2 --> 2 A + e( 72 - 72) = 34.31763 eV 1 --> A + e( 73 - 73) = 34.84764 eV 1 --> A + e( 74 - 74) = 34.92322 eV 1 --> A + e( 75 - 76) = 35.08440 eV 2 --> 2 A + e( 77 - 77) = 36.21028 eV 1 --> A + e( 78 - 78) = 36.38476 eV 1 --> A + e( 79 - 80) = 36.38789 eV 2 --> 2 A + e( 81 - 81) = 38.62465 eV 1 --> A + e( 82 - 82) = 39.24254 eV 1 --> A + e( 83 - 83) = 39.52735 eV 1 --> A + e( 84 - 85) = 39.54297 eV 2 --> 2 A + e( 86 - 86) = 39.87246 eV 1 --> A + e( 87 - 88) = 40.28425 eV 2 --> 2 A + e( 89 - 90) = 45.96916 eV 2 --> 2 A + e( 91 - 92) = 46.18677 eV 2 --> 2 A + e( 93 - 93) = 46.35612 eV 1 --> A + e( 94 - 94) = 46.51525 eV 1 --> A + e( 95 - 95) = 46.56513 eV 1 --> A + e( 96 - 96) = 46.61834 eV 1 --> A + e( 97 - 97) = 46.91928 eV 1 --> A + e( 98 - 98) = 47.20812 eV 1 --> A + e( 99 -100) = 47.28525 eV 2 --> 2 A + e(101 -101) = 52.17069 eV 1 --> A + e(102 -102) = 52.52635 eV 1 --> A + e(103 -104) = 52.90217 eV 2 --> 2 A + e(105 -105) = 53.18145 eV 1 --> A + e(106 -107) = 53.37755 eV 2 --> 2 A + e(108 -108) = 53.45252 eV 1 --> A + e(109 -110) = 54.72293 eV 2 --> 2 A + e(111 -111) = 54.74357 eV 1 --> A + e(112 -112) = 54.88129 eV 1 --> A + e(113 -113) = 55.12687 eV 1 --> A + e(114 -115) = 55.26182 eV 2 --> 2 A + e(116 -116) = 55.27398 eV 1 --> A + e(117 -118) = 55.79830 eV 2 --> 2 A + e(119 -119) = 56.84722 eV 1 --> A + e(120 -120) = 56.87853 eV 1 --> A + e(121 -121) = 57.63275 eV 1 --> A + e(122 -123) = 57.63965 eV 2 --> 2 A + e(124 -124) = 57.72959 eV 1 --> A + e(125 -125) = 58.01947 eV 1 --> A + e(126 -126) = 58.02347 eV 1 --> A + e(127 -128) = 58.33763 eV 2 --> 2 A + e(129 -129) = 58.92667 eV 1 --> A + e(130 -130) = 59.03021 eV 1 --> A + e(131 -132) = 59.46261 eV 2 --> 2 A + e(133 -133) = 64.37861 eV 1 --> A + e(134 -135) = 64.94744 eV 2 --> 2 A + e(136 -137) = 65.08480 eV 2 --> 2 A + e(138 -138) = 65.65685 eV 1 --> A + e(139 -139) = 66.02552 eV 1 --> A + e(140 -140) = 66.07630 eV 1 --> A + e(141 -142) = 66.22786 eV 2 --> 2 A + e(143 -143) = 66.22978 eV 1 --> A + e(144 -144) = 66.49503 eV 1 --> A + e(145 -146) = 67.02453 eV 2 --> 2 A + e(147 -147) = 67.67430 eV 1 --> A + e(148 -148) = 68.09017 eV 1 --> A + e(149 -149) = 68.36580 eV 1 --> A + e(150 -151) = 68.37899 eV 2 --> 2 A + e(152 -153) = 68.79852 eV 2 --> 2 A + e(154 -154) = 68.98089 eV 1 --> A + e(155 -155) = 69.27224 eV 1 --> A + e(156 -156) = 69.69598 eV 1 --> A + e(157 -157) = 70.49068 eV 1 --> A + e(158 -159) = 71.19431 eV 2 --> 2 A + e(160 -160) = 71.27438 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27500, 0.47500, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.37464 eV 1 --> A + e( 2 - 3) = -5.37315 eV 2 --> 2 A + e( 4 - 4) = -4.92951 eV 1 --> A + e( 5 - 5) = -1.59753 eV 1 --> A + e( 6 - 6) = -1.24239 eV 1 --> A + e( 7 - 8) = -0.87085 eV 2 --> 2 A + e( 9 - 10) = 2.75502 eV 2 --> 2 A + e( 11 - 11) = 2.95222 eV 1 --> A + e( 12 - 12) = 3.27327 eV 1 --> A + e( 13 - 13) = 4.42570 eV 1 --> A + e( 14 - 15) = 4.52650 eV 2 --> 2 A + e( 16 - 16) = 4.73031 eV 1 --> A + e( 17 - 17) = 6.40324 eV 1 --> A + e( 18 - 18) = 6.87318 eV 1 --> A + e( 19 - 20) = 7.01422 eV 2 --> 2 A + e( 21 - 21) = 7.46741 eV 1 --> A + e( 22 - 23) = 7.59161 eV 2 --> 2 A + e( 24 - 24) = 7.86001 eV 1 --> A + e( 25 - 25) = 8.16232 eV 1 --> A + e( 26 - 27) = 8.17349 eV 2 --> 2 A + e( 28 - 28) = 8.28089 eV 1 --> A + e( 29 - 29) = 10.26838 eV 1 --> A + e( 30 - 31) = 10.40678 eV 2 --> 2 A + e( 32 - 32) = 10.87089 eV 1 --> A + e( 33 - 34) = 19.65624 eV 2 --> 2 A + e( 35 - 35) = 20.33005 eV 1 --> A + e( 36 - 36) = 20.41413 eV 1 --> A + e( 37 - 37) = 21.27838 eV 1 --> A + e( 38 - 39) = 22.00224 eV 2 --> 2 A + e( 40 - 40) = 22.01698 eV 1 --> A + e( 41 - 41) = 23.02187 eV 1 --> A + e( 42 - 42) = 23.43598 eV 1 --> A + e( 43 - 43) = 23.72145 eV 1 --> A + e( 44 - 45) = 23.73074 eV 2 --> 2 A + e( 46 - 47) = 24.20591 eV 2 --> 2 A + e( 48 - 48) = 24.62226 eV 1 --> A + e( 49 - 49) = 24.62563 eV 1 --> A + e( 50 - 51) = 24.91351 eV 2 --> 2 A + e( 52 - 53) = 25.03034 eV 2 --> 2 A + e( 54 - 54) = 25.15655 eV 1 --> A + e( 55 - 55) = 25.42456 eV 1 --> A + e( 56 - 56) = 25.74948 eV 1 --> A + e( 57 - 57) = 26.26735 eV 1 --> A + e( 58 - 59) = 26.40272 eV 2 --> 2 A + e( 60 - 60) = 26.99695 eV 1 --> A + e( 61 - 62) = 27.80835 eV 2 --> 2 A + e( 63 - 63) = 27.87965 eV 1 --> A + e( 64 - 64) = 28.12612 eV 1 --> A + e( 65 - 65) = 31.15421 eV 1 --> A + e( 66 - 66) = 31.74761 eV 1 --> A + e( 67 - 68) = 31.76437 eV 2 --> 2 A + e( 69 - 69) = 34.01837 eV 1 --> A + e( 70 - 71) = 34.11039 eV 2 --> 2 A + e( 72 - 72) = 34.35259 eV 1 --> A + e( 73 - 73) = 34.82099 eV 1 --> A + e( 74 - 74) = 34.90249 eV 1 --> A + e( 75 - 76) = 35.10083 eV 2 --> 2 A + e( 77 - 77) = 36.17794 eV 1 --> A + e( 78 - 78) = 36.38930 eV 1 --> A + e( 79 - 80) = 36.39446 eV 2 --> 2 A + e( 81 - 81) = 38.51595 eV 1 --> A + e( 82 - 82) = 39.24988 eV 1 --> A + e( 83 - 83) = 39.44272 eV 1 --> A + e( 84 - 85) = 39.61413 eV 2 --> 2 A + e( 86 - 86) = 39.85460 eV 1 --> A + e( 87 - 88) = 40.34773 eV 2 --> 2 A + e( 89 - 90) = 45.82117 eV 2 --> 2 A + e( 91 - 92) = 46.14405 eV 2 --> 2 A + e( 93 - 93) = 46.36016 eV 1 --> A + e( 94 - 94) = 46.53941 eV 1 --> A + e( 95 - 95) = 46.54768 eV 1 --> A + e( 96 - 96) = 46.59666 eV 1 --> A + e( 97 - 97) = 46.94827 eV 1 --> A + e( 98 - 98) = 47.30418 eV 1 --> A + e( 99 -100) = 47.39836 eV 2 --> 2 A + e(101 -101) = 52.08348 eV 1 --> A + e(102 -102) = 52.51426 eV 1 --> A + e(103 -104) = 52.96835 eV 2 --> 2 A + e(105 -105) = 53.16802 eV 1 --> A + e(106 -107) = 53.37855 eV 2 --> 2 A + e(108 -108) = 53.47391 eV 1 --> A + e(109 -110) = 54.67595 eV 2 --> 2 A + e(111 -111) = 54.71490 eV 1 --> A + e(112 -112) = 54.83308 eV 1 --> A + e(113 -113) = 55.12094 eV 1 --> A + e(114 -115) = 55.27920 eV 2 --> 2 A + e(116 -116) = 55.34575 eV 1 --> A + e(117 -118) = 55.68981 eV 2 --> 2 A + e(119 -119) = 56.72937 eV 1 --> A + e(120 -120) = 56.96264 eV 1 --> A + e(121 -122) = 57.67639 eV 2 --> 2 A + e(123 -123) = 57.78335 eV 1 --> A + e(124 -124) = 57.87000 eV 1 --> A + e(125 -125) = 57.98790 eV 1 --> A + e(126 -126) = 57.98991 eV 1 --> A + e(127 -128) = 58.36209 eV 2 --> 2 A + e(129 -129) = 58.86032 eV 1 --> A + e(130 -130) = 58.99423 eV 1 --> A + e(131 -132) = 59.51223 eV 2 --> 2 A + e(133 -133) = 64.24180 eV 1 --> A + e(134 -135) = 64.92393 eV 2 --> 2 A + e(136 -137) = 64.97587 eV 2 --> 2 A + e(138 -138) = 65.54658 eV 1 --> A + e(139 -139) = 66.10265 eV 1 --> A + e(140 -141) = 66.19983 eV 2 --> 2 A + e(142 -142) = 66.26963 eV 1 --> A + e(143 -143) = 66.35318 eV 1 --> A + e(144 -144) = 66.52258 eV 1 --> A + e(145 -146) = 66.98906 eV 2 --> 2 A + e(147 -147) = 67.72928 eV 1 --> A + e(148 -148) = 68.23703 eV 1 --> A + e(149 -149) = 68.32304 eV 1 --> A + e(150 -151) = 68.33707 eV 2 --> 2 A + e(152 -153) = 68.75775 eV 2 --> 2 A + e(154 -154) = 68.98290 eV 1 --> A + e(155 -155) = 69.39379 eV 1 --> A + e(156 -156) = 69.82175 eV 1 --> A + e(157 -157) = 70.37267 eV 1 --> A + e(158 -159) = 71.22689 eV 2 --> 2 A + e(160 -160) = 71.32154 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27917, 0.47083, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.38936 eV 1 --> A + e( 2 - 3) = -5.38764 eV 2 --> 2 A + e( 4 - 4) = -4.87029 eV 1 --> A + e( 5 - 5) = -1.67308 eV 1 --> A + e( 6 - 6) = -1.25624 eV 1 --> A + e( 7 - 8) = -0.82493 eV 2 --> 2 A + e( 9 - 10) = 2.71130 eV 2 --> 2 A + e( 11 - 11) = 2.94991 eV 1 --> A + e( 12 - 12) = 3.32685 eV 1 --> A + e( 13 - 13) = 4.41392 eV 1 --> A + e( 14 - 15) = 4.54179 eV 2 --> 2 A + e( 16 - 16) = 4.77146 eV 1 --> A + e( 17 - 17) = 6.32723 eV 1 --> A + e( 18 - 18) = 6.87348 eV 1 --> A + e( 19 - 20) = 7.02579 eV 2 --> 2 A + e( 21 - 21) = 7.39961 eV 1 --> A + e( 22 - 23) = 7.54084 eV 2 --> 2 A + e( 24 - 24) = 7.85691 eV 1 --> A + e( 25 - 25) = 8.20579 eV 1 --> A + e( 26 - 27) = 8.23334 eV 2 --> 2 A + e( 28 - 28) = 8.33937 eV 1 --> A + e( 29 - 29) = 10.22831 eV 1 --> A + e( 30 - 31) = 10.38845 eV 2 --> 2 A + e( 32 - 32) = 10.92810 eV 1 --> A + e( 33 - 34) = 19.60148 eV 2 --> 2 A + e( 35 - 35) = 20.38691 eV 1 --> A + e( 36 - 36) = 20.48216 eV 1 --> A + e( 37 - 37) = 21.19601 eV 1 --> A + e( 38 - 39) = 22.03555 eV 2 --> 2 A + e( 40 - 40) = 22.05147 eV 1 --> A + e( 41 - 41) = 22.95111 eV 1 --> A + e( 42 - 42) = 23.42286 eV 1 --> A + e( 43 - 43) = 23.64037 eV 1 --> A + e( 44 - 45) = 23.77154 eV 2 --> 2 A + e( 46 - 47) = 24.19743 eV 2 --> 2 A + e( 48 - 48) = 24.55681 eV 1 --> A + e( 49 - 49) = 24.69173 eV 1 --> A + e( 50 - 51) = 24.88099 eV 2 --> 2 A + e( 52 - 53) = 25.02195 eV 2 --> 2 A + e( 54 - 54) = 25.15738 eV 1 --> A + e( 55 - 55) = 25.49302 eV 1 --> A + e( 56 - 56) = 25.83988 eV 1 --> A + e( 57 - 57) = 26.22962 eV 1 --> A + e( 58 - 59) = 26.39572 eV 2 --> 2 A + e( 60 - 60) = 27.07552 eV 1 --> A + e( 61 - 62) = 27.77605 eV 2 --> 2 A + e( 63 - 63) = 27.86642 eV 1 --> A + e( 64 - 64) = 28.12695 eV 1 --> A + e( 65 - 65) = 31.09040 eV 1 --> A + e( 66 - 67) = 31.80054 eV 2 --> 2 A + e( 68 - 68) = 31.80211 eV 1 --> A + e( 69 - 69) = 33.99514 eV 1 --> A + e( 70 - 71) = 34.10514 eV 2 --> 2 A + e( 72 - 72) = 34.38786 eV 1 --> A + e( 73 - 73) = 34.79523 eV 1 --> A + e( 74 - 74) = 34.87980 eV 1 --> A + e( 75 - 76) = 35.11660 eV 2 --> 2 A + e( 77 - 77) = 36.14465 eV 1 --> A + e( 78 - 78) = 36.39307 eV 1 --> A + e( 79 - 80) = 36.40067 eV 2 --> 2 A + e( 81 - 81) = 38.41068 eV 1 --> A + e( 82 - 82) = 39.25876 eV 1 --> A + e( 83 - 83) = 39.36034 eV 1 --> A + e( 84 - 85) = 39.68698 eV 2 --> 2 A + e( 86 - 86) = 39.83768 eV 1 --> A + e( 87 - 88) = 40.41166 eV 2 --> 2 A + e( 89 - 90) = 45.67449 eV 2 --> 2 A + e( 91 - 92) = 46.09815 eV 2 --> 2 A + e( 93 - 93) = 46.36477 eV 1 --> A + e( 94 - 94) = 46.51463 eV 1 --> A + e( 95 - 95) = 46.57600 eV 1 --> A + e( 96 - 96) = 46.57926 eV 1 --> A + e( 97 - 97) = 46.97327 eV 1 --> A + e( 98 - 98) = 47.40117 eV 1 --> A + e( 99 -100) = 47.51157 eV 2 --> 2 A + e(101 -101) = 51.99592 eV 1 --> A + e(102 -102) = 52.50314 eV 1 --> A + e(103 -104) = 53.03557 eV 2 --> 2 A + e(105 -105) = 53.16125 eV 1 --> A + e(106 -107) = 53.37791 eV 2 --> 2 A + e(108 -108) = 53.49499 eV 1 --> A + e(109 -110) = 54.61933 eV 2 --> 2 A + e(111 -111) = 54.68982 eV 1 --> A + e(112 -112) = 54.78649 eV 1 --> A + e(113 -113) = 55.11394 eV 1 --> A + e(114 -115) = 55.29515 eV 2 --> 2 A + e(116 -116) = 55.41524 eV 1 --> A + e(117 -118) = 55.59473 eV 2 --> 2 A + e(119 -119) = 56.61352 eV 1 --> A + e(120 -120) = 57.04761 eV 1 --> A + e(121 -122) = 57.71347 eV 2 --> 2 A + e(123 -123) = 57.83687 eV 1 --> A + e(124 -124) = 57.95719 eV 1 --> A + e(125 -125) = 57.95880 eV 1 --> A + e(126 -126) = 58.10838 eV 1 --> A + e(127 -128) = 58.38492 eV 2 --> 2 A + e(129 -129) = 58.79229 eV 1 --> A + e(130 -130) = 58.95919 eV 1 --> A + e(131 -132) = 59.56173 eV 2 --> 2 A + e(133 -133) = 64.10658 eV 1 --> A + e(134 -135) = 64.86595 eV 2 --> 2 A + e(136 -137) = 64.90151 eV 2 --> 2 A + e(138 -138) = 65.43797 eV 1 --> A + e(139 -140) = 66.15907 eV 2 --> 2 A + e(141 -141) = 66.17771 eV 1 --> A + e(142 -142) = 66.46044 eV 1 --> A + e(143 -143) = 66.47472 eV 1 --> A + e(144 -144) = 66.54128 eV 1 --> A + e(145 -146) = 66.96990 eV 2 --> 2 A + e(147 -147) = 67.78306 eV 1 --> A + e(148 -148) = 68.28272 eV 1 --> A + e(149 -150) = 68.29618 eV 2 --> 2 A + e(151 -151) = 68.38226 eV 1 --> A + e(152 -153) = 68.71963 eV 2 --> 2 A + e(154 -154) = 68.99163 eV 1 --> A + e(155 -155) = 69.51083 eV 1 --> A + e(156 -156) = 69.94599 eV 1 --> A + e(157 -157) = 70.25581 eV 1 --> A + e(158 -159) = 71.25936 eV 2 --> 2 A + e(160 -160) = 71.36868 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28333, 0.46667, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.40345 eV 1 --> A + e( 2 - 3) = -5.40146 eV 2 --> 2 A + e( 4 - 4) = -4.81052 eV 1 --> A + e( 5 - 5) = -1.74868 eV 1 --> A + e( 6 - 6) = -1.26970 eV 1 --> A + e( 7 - 8) = -0.77924 eV 2 --> 2 A + e( 9 - 10) = 2.66605 eV 2 --> 2 A + e( 11 - 11) = 2.94738 eV 1 --> A + e( 12 - 12) = 3.38095 eV 1 --> A + e( 13 - 13) = 4.40255 eV 1 --> A + e( 14 - 15) = 4.55948 eV 2 --> 2 A + e( 16 - 16) = 4.81358 eV 1 --> A + e( 17 - 17) = 6.25163 eV 1 --> A + e( 18 - 18) = 6.87365 eV 1 --> A + e( 19 - 20) = 7.03479 eV 2 --> 2 A + e( 21 - 21) = 7.33208 eV 1 --> A + e( 22 - 23) = 7.49074 eV 2 --> 2 A + e( 24 - 24) = 7.85389 eV 1 --> A + e( 25 - 25) = 8.24944 eV 1 --> A + e( 26 - 27) = 8.29497 eV 2 --> 2 A + e( 28 - 28) = 8.39654 eV 1 --> A + e( 29 - 29) = 10.18791 eV 1 --> A + e( 30 - 31) = 10.36936 eV 2 --> 2 A + e( 32 - 32) = 10.98375 eV 1 --> A + e( 33 - 34) = 19.54800 eV 2 --> 2 A + e( 35 - 35) = 20.44447 eV 1 --> A + e( 36 - 36) = 20.54992 eV 1 --> A + e( 37 - 37) = 21.11551 eV 1 --> A + e( 38 - 39) = 22.06917 eV 2 --> 2 A + e( 40 - 40) = 22.08604 eV 1 --> A + e( 41 - 41) = 22.88238 eV 1 --> A + e( 42 - 42) = 23.40831 eV 1 --> A + e( 43 - 43) = 23.55953 eV 1 --> A + e( 44 - 45) = 23.81238 eV 2 --> 2 A + e( 46 - 47) = 24.18682 eV 2 --> 2 A + e( 48 - 48) = 24.49167 eV 1 --> A + e( 49 - 49) = 24.75665 eV 1 --> A + e( 50 - 51) = 24.84950 eV 2 --> 2 A + e( 52 - 53) = 25.01277 eV 2 --> 2 A + e( 54 - 54) = 25.15964 eV 1 --> A + e( 55 - 55) = 25.56159 eV 1 --> A + e( 56 - 56) = 25.92872 eV 1 --> A + e( 57 - 57) = 26.19228 eV 1 --> A + e( 58 - 59) = 26.39145 eV 2 --> 2 A + e( 60 - 60) = 27.15511 eV 1 --> A + e( 61 - 62) = 27.74228 eV 2 --> 2 A + e( 63 - 63) = 27.85173 eV 1 --> A + e( 64 - 64) = 28.12101 eV 1 --> A + e( 65 - 65) = 31.02789 eV 1 --> A + e( 66 - 67) = 31.83664 eV 2 --> 2 A + e( 68 - 68) = 31.86229 eV 1 --> A + e( 69 - 69) = 33.97147 eV 1 --> A + e( 70 - 71) = 34.09938 eV 2 --> 2 A + e( 72 - 72) = 34.42334 eV 1 --> A + e( 73 - 73) = 34.77039 eV 1 --> A + e( 74 - 74) = 34.85482 eV 1 --> A + e( 75 - 76) = 35.13201 eV 2 --> 2 A + e( 77 - 77) = 36.11048 eV 1 --> A + e( 78 - 78) = 36.39810 eV 1 --> A + e( 79 - 80) = 36.40652 eV 2 --> 2 A + e( 81 - 81) = 38.30899 eV 1 --> A + e( 82 - 82) = 39.26832 eV 1 --> A + e( 83 - 83) = 39.27869 eV 1 --> A + e( 84 - 85) = 39.76141 eV 2 --> 2 A + e( 86 - 86) = 39.82161 eV 1 --> A + e( 87 - 88) = 40.47591 eV 2 --> 2 A + e( 89 - 90) = 45.52922 eV 2 --> 2 A + e( 91 - 92) = 46.04943 eV 2 --> 2 A + e( 93 - 93) = 46.37001 eV 1 --> A + e( 94 - 94) = 46.49080 eV 1 --> A + e( 95 - 95) = 46.55635 eV 1 --> A + e( 96 - 96) = 46.60960 eV 1 --> A + e( 97 - 97) = 46.99385 eV 1 --> A + e( 98 - 98) = 47.49908 eV 1 --> A + e( 99 -100) = 47.62475 eV 2 --> 2 A + e(101 -101) = 51.90793 eV 1 --> A + e(102 -102) = 52.49279 eV 1 --> A + e(103 -104) = 53.10333 eV 2 --> 2 A + e(105 -105) = 53.16097 eV 1 --> A + e(106 -107) = 53.37583 eV 2 --> 2 A + e(108 -108) = 53.51570 eV 1 --> A + e(109 -110) = 54.55184 eV 2 --> 2 A + e(111 -111) = 54.66639 eV 1 --> A + e(112 -112) = 54.74120 eV 1 --> A + e(113 -113) = 55.10571 eV 1 --> A + e(114 -115) = 55.30999 eV 2 --> 2 A + e(116 -116) = 55.48236 eV 1 --> A + e(117 -118) = 55.51485 eV 2 --> 2 A + e(119 -119) = 56.49983 eV 1 --> A + e(120 -120) = 57.13328 eV 1 --> A + e(121 -122) = 57.75078 eV 2 --> 2 A + e(123 -123) = 57.89137 eV 1 --> A + e(124 -124) = 57.92737 eV 1 --> A + e(125 -125) = 57.92837 eV 1 --> A + e(126 -126) = 58.34771 eV 1 --> A + e(127 -128) = 58.40678 eV 2 --> 2 A + e(129 -129) = 58.72297 eV 1 --> A + e(130 -130) = 58.92443 eV 1 --> A + e(131 -132) = 59.61094 eV 2 --> 2 A + e(133 -133) = 63.97308 eV 1 --> A + e(134 -135) = 64.75515 eV 2 --> 2 A + e(136 -137) = 64.88002 eV 2 --> 2 A + e(138 -138) = 65.33114 eV 1 --> A + e(139 -140) = 66.10719 eV 2 --> 2 A + e(141 -141) = 66.25017 eV 1 --> A + e(142 -142) = 66.55065 eV 1 --> A + e(143 -143) = 66.59342 eV 1 --> A + e(144 -144) = 66.64840 eV 1 --> A + e(145 -146) = 66.96571 eV 2 --> 2 A + e(147 -147) = 67.83546 eV 1 --> A + e(148 -148) = 68.24401 eV 1 --> A + e(149 -150) = 68.25633 eV 2 --> 2 A + e(151 -151) = 68.52398 eV 1 --> A + e(152 -153) = 68.68410 eV 2 --> 2 A + e(154 -154) = 69.00795 eV 1 --> A + e(155 -155) = 69.62327 eV 1 --> A + e(156 -156) = 70.06862 eV 1 --> A + e(157 -157) = 70.14257 eV 1 --> A + e(158 -159) = 71.29143 eV 2 --> 2 A + e(160 -160) = 71.41569 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28750, 0.46250, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.41691 eV 1 --> A + e( 2 - 3) = -5.41472 eV 2 --> 2 A + e( 4 - 4) = -4.75023 eV 1 --> A + e( 5 - 5) = -1.82406 eV 1 --> A + e( 6 - 6) = -1.28238 eV 1 --> A + e( 7 - 8) = -0.73387 eV 2 --> 2 A + e( 9 - 10) = 2.61965 eV 2 --> 2 A + e( 11 - 11) = 2.94497 eV 1 --> A + e( 12 - 12) = 3.43568 eV 1 --> A + e( 13 - 13) = 4.39174 eV 1 --> A + e( 14 - 15) = 4.57908 eV 2 --> 2 A + e( 16 - 16) = 4.85639 eV 1 --> A + e( 17 - 17) = 6.17644 eV 1 --> A + e( 18 - 18) = 6.87373 eV 1 --> A + e( 19 - 20) = 7.04188 eV 2 --> 2 A + e( 21 - 21) = 7.26484 eV 1 --> A + e( 22 - 23) = 7.44108 eV 2 --> 2 A + e( 24 - 24) = 7.85095 eV 1 --> A + e( 25 - 25) = 8.29326 eV 1 --> A + e( 26 - 27) = 8.35783 eV 2 --> 2 A + e( 28 - 28) = 8.45206 eV 1 --> A + e( 29 - 29) = 10.14717 eV 1 --> A + e( 30 - 31) = 10.34943 eV 2 --> 2 A + e( 32 - 32) = 11.03774 eV 1 --> A + e( 33 - 34) = 19.49582 eV 2 --> 2 A + e( 35 - 35) = 20.50273 eV 1 --> A + e( 36 - 36) = 20.61730 eV 1 --> A + e( 37 - 37) = 21.03794 eV 1 --> A + e( 38 - 39) = 22.10287 eV 2 --> 2 A + e( 40 - 40) = 22.12065 eV 1 --> A + e( 41 - 41) = 22.81581 eV 1 --> A + e( 42 - 42) = 23.39238 eV 1 --> A + e( 43 - 43) = 23.47874 eV 1 --> A + e( 44 - 45) = 23.85266 eV 2 --> 2 A + e( 46 - 47) = 24.17414 eV 2 --> 2 A + e( 48 - 48) = 24.42691 eV 1 --> A + e( 49 - 50) = 24.81853 eV 2 --> 2 A + e( 51 - 51) = 24.82041 eV 1 --> A + e( 52 - 53) = 25.00388 eV 2 --> 2 A + e( 54 - 54) = 25.16329 eV 1 --> A + e( 55 - 55) = 25.63027 eV 1 --> A + e( 56 - 56) = 26.01578 eV 1 --> A + e( 57 - 57) = 26.15677 eV 1 --> A + e( 58 - 59) = 26.38964 eV 2 --> 2 A + e( 60 - 60) = 27.23018 eV 1 --> A + e( 61 - 62) = 27.70673 eV 2 --> 2 A + e( 63 - 63) = 27.83875 eV 1 --> A + e( 64 - 64) = 28.10750 eV 1 --> A + e( 65 - 65) = 30.96707 eV 1 --> A + e( 66 - 67) = 31.87219 eV 2 --> 2 A + e( 68 - 68) = 31.92663 eV 1 --> A + e( 69 - 69) = 33.94742 eV 1 --> A + e( 70 - 71) = 34.09457 eV 2 --> 2 A + e( 72 - 72) = 34.45901 eV 1 --> A + e( 73 - 73) = 34.74649 eV 1 --> A + e( 74 - 74) = 34.82749 eV 1 --> A + e( 75 - 76) = 35.14643 eV 2 --> 2 A + e( 77 - 77) = 36.07651 eV 1 --> A + e( 78 - 78) = 36.40027 eV 1 --> A + e( 79 - 80) = 36.41152 eV 2 --> 2 A + e( 81 - 81) = 38.21103 eV 1 --> A + e( 82 - 82) = 39.20125 eV 1 --> A + e( 83 - 83) = 39.27852 eV 1 --> A + e( 84 - 84) = 39.80612 eV 1 --> A + e( 85 - 86) = 39.83741 eV 2 --> 2 A + e( 87 - 88) = 40.54026 eV 2 --> 2 A + e( 89 - 90) = 45.38551 eV 2 --> 2 A + e( 91 - 92) = 45.99808 eV 2 --> 2 A + e( 93 - 93) = 46.37583 eV 1 --> A + e( 94 - 94) = 46.46793 eV 1 --> A + e( 95 - 95) = 46.53768 eV 1 --> A + e( 96 - 96) = 46.63930 eV 1 --> A + e( 97 - 97) = 47.01006 eV 1 --> A + e( 98 - 98) = 47.59786 eV 1 --> A + e( 99 -100) = 47.73778 eV 2 --> 2 A + e(101 -101) = 51.81949 eV 1 --> A + e(102 -102) = 52.48341 eV 1 --> A + e(103 -103) = 53.16710 eV 1 --> A + e(104 -105) = 53.17108 eV 2 --> 2 A + e(106 -107) = 53.37247 eV 2 --> 2 A + e(108 -108) = 53.53600 eV 1 --> A + e(109 -110) = 54.47220 eV 2 --> 2 A + e(111 -111) = 54.64478 eV 1 --> A + e(112 -112) = 54.69795 eV 1 --> A + e(113 -113) = 55.09532 eV 1 --> A + e(114 -115) = 55.32399 eV 2 --> 2 A + e(116 -117) = 55.44992 eV 2 --> 2 A + e(118 -118) = 55.54705 eV 1 --> A + e(119 -119) = 56.38940 eV 1 --> A + e(120 -120) = 57.21946 eV 1 --> A + e(121 -122) = 57.78819 eV 2 --> 2 A + e(123 -123) = 57.89848 eV 1 --> A + e(124 -124) = 57.89868 eV 1 --> A + e(125 -125) = 57.94406 eV 1 --> A + e(126 -127) = 58.42657 eV 2 --> 2 A + e(128 -128) = 58.58783 eV 1 --> A + e(129 -129) = 58.65168 eV 1 --> A + e(130 -130) = 58.89149 eV 1 --> A + e(131 -132) = 59.65969 eV 2 --> 2 A + e(133 -133) = 63.84149 eV 1 --> A + e(134 -135) = 64.64332 eV 2 --> 2 A + e(136 -137) = 64.85973 eV 2 --> 2 A + e(138 -138) = 65.22669 eV 1 --> A + e(139 -140) = 66.04682 eV 2 --> 2 A + e(141 -141) = 66.32069 eV 1 --> A + e(142 -142) = 66.55002 eV 1 --> A + e(143 -143) = 66.70837 eV 1 --> A + e(144 -144) = 66.83317 eV 1 --> A + e(145 -146) = 66.97391 eV 2 --> 2 A + e(147 -147) = 67.88640 eV 1 --> A + e(148 -148) = 68.20688 eV 1 --> A + e(149 -150) = 68.21768 eV 2 --> 2 A + e(151 -152) = 68.65067 eV 2 --> 2 A + e(153 -153) = 68.65994 eV 1 --> A + e(154 -154) = 69.03288 eV 1 --> A + e(155 -155) = 69.73103 eV 1 --> A + e(156 -156) = 70.03630 eV 1 --> A + e(157 -157) = 70.18969 eV 1 --> A + e(158 -159) = 71.32231 eV 2 --> 2 A + e(160 -160) = 71.46238 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.29167, 0.45833, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.42975 eV 1 --> A + e( 2 - 3) = -5.42737 eV 2 --> 2 A + e( 4 - 4) = -4.68955 eV 1 --> A + e( 5 - 5) = -1.89963 eV 1 --> A + e( 6 - 6) = -1.29448 eV 1 --> A + e( 7 - 8) = -0.68888 eV 2 --> 2 A + e( 9 - 10) = 2.57242 eV 2 --> 2 A + e( 11 - 11) = 2.94255 eV 1 --> A + e( 12 - 12) = 3.49083 eV 1 --> A + e( 13 - 13) = 4.38142 eV 1 --> A + e( 14 - 15) = 4.60045 eV 2 --> 2 A + e( 16 - 16) = 4.90038 eV 1 --> A + e( 17 - 17) = 6.10124 eV 1 --> A + e( 18 - 18) = 6.87371 eV 1 --> A + e( 19 - 20) = 7.04729 eV 2 --> 2 A + e( 21 - 21) = 7.19788 eV 1 --> A + e( 22 - 23) = 7.39231 eV 2 --> 2 A + e( 24 - 24) = 7.84810 eV 1 --> A + e( 25 - 25) = 8.33724 eV 1 --> A + e( 26 - 27) = 8.42156 eV 2 --> 2 A + e( 28 - 28) = 8.50594 eV 1 --> A + e( 29 - 29) = 10.10599 eV 1 --> A + e( 30 - 31) = 10.32869 eV 2 --> 2 A + e( 32 - 32) = 11.08999 eV 1 --> A + e( 33 - 34) = 19.44511 eV 2 --> 2 A + e( 35 - 35) = 20.56168 eV 1 --> A + e( 36 - 36) = 20.68420 eV 1 --> A + e( 37 - 37) = 20.96295 eV 1 --> A + e( 38 - 39) = 22.13679 eV 2 --> 2 A + e( 40 - 40) = 22.15535 eV 1 --> A + e( 41 - 41) = 22.75149 eV 1 --> A + e( 42 - 42) = 23.37380 eV 1 --> A + e( 43 - 43) = 23.39845 eV 1 --> A + e( 44 - 45) = 23.89263 eV 2 --> 2 A + e( 46 - 47) = 24.15917 eV 2 --> 2 A + e( 48 - 48) = 24.36263 eV 1 --> A + e( 49 - 50) = 24.78884 eV 2 --> 2 A + e( 51 - 51) = 24.88284 eV 1 --> A + e( 52 - 53) = 24.99423 eV 2 --> 2 A + e( 54 - 54) = 25.16798 eV 1 --> A + e( 55 - 55) = 25.69902 eV 1 --> A + e( 56 - 56) = 26.10090 eV 1 --> A + e( 57 - 57) = 26.12025 eV 1 --> A + e( 58 - 59) = 26.39051 eV 2 --> 2 A + e( 60 - 60) = 27.30324 eV 1 --> A + e( 61 - 62) = 27.67007 eV 2 --> 2 A + e( 63 - 63) = 27.82590 eV 1 --> A + e( 64 - 64) = 28.08940 eV 1 --> A + e( 65 - 65) = 30.90790 eV 1 --> A + e( 66 - 67) = 31.90748 eV 2 --> 2 A + e( 68 - 68) = 31.99650 eV 1 --> A + e( 69 - 69) = 33.92304 eV 1 --> A + e( 70 - 71) = 34.08999 eV 2 --> 2 A + e( 72 - 72) = 34.49469 eV 1 --> A + e( 73 - 73) = 34.72355 eV 1 --> A + e( 74 - 74) = 34.79747 eV 1 --> A + e( 75 - 76) = 35.16017 eV 2 --> 2 A + e( 77 - 77) = 36.04079 eV 1 --> A + e( 78 - 78) = 36.40169 eV 1 --> A + e( 79 - 80) = 36.41616 eV 2 --> 2 A + e( 81 - 81) = 38.11691 eV 1 --> A + e( 82 - 82) = 39.12652 eV 1 --> A + e( 83 - 83) = 39.28762 eV 1 --> A + e( 84 - 84) = 39.79150 eV 1 --> A + e( 85 - 86) = 39.91484 eV 2 --> 2 A + e( 87 - 88) = 40.60446 eV 2 --> 2 A + e( 89 - 90) = 45.24345 eV 2 --> 2 A + e( 91 - 92) = 45.94449 eV 2 --> 2 A + e( 93 - 93) = 46.38250 eV 1 --> A + e( 94 - 94) = 46.44605 eV 1 --> A + e( 95 - 95) = 46.51998 eV 1 --> A + e( 96 - 96) = 46.66800 eV 1 --> A + e( 97 - 97) = 47.02199 eV 1 --> A + e( 98 - 98) = 47.69747 eV 1 --> A + e( 99 -100) = 47.85052 eV 2 --> 2 A + e(101 -101) = 51.73048 eV 1 --> A + e(102 -102) = 52.47481 eV 1 --> A + e(103 -103) = 53.17951 eV 1 --> A + e(104 -105) = 53.23817 eV 2 --> 2 A + e(106 -107) = 53.36805 eV 2 --> 2 A + e(108 -108) = 53.55582 eV 1 --> A + e(109 -110) = 54.38149 eV 2 --> 2 A + e(111 -111) = 54.62147 eV 1 --> A + e(112 -112) = 54.65643 eV 1 --> A + e(113 -113) = 55.08403 eV 1 --> A + e(114 -115) = 55.33739 eV 2 --> 2 A + e(116 -117) = 55.39946 eV 2 --> 2 A + e(118 -118) = 55.60924 eV 1 --> A + e(119 -119) = 56.28048 eV 1 --> A + e(120 -120) = 57.30597 eV 1 --> A + e(121 -122) = 57.82546 eV 2 --> 2 A + e(123 -123) = 57.86973 eV 1 --> A + e(124 -124) = 57.87056 eV 1 --> A + e(125 -125) = 57.99614 eV 1 --> A + e(126 -127) = 58.44495 eV 2 --> 2 A + e(128 -128) = 58.58105 eV 1 --> A + e(129 -129) = 58.82857 eV 1 --> A + e(130 -130) = 58.85968 eV 1 --> A + e(131 -132) = 59.70798 eV 2 --> 2 A + e(133 -133) = 63.71195 eV 1 --> A + e(134 -135) = 64.53123 eV 2 --> 2 A + e(136 -137) = 64.84048 eV 2 --> 2 A + e(138 -138) = 65.12470 eV 1 --> A + e(139 -140) = 65.98081 eV 2 --> 2 A + e(141 -141) = 66.38877 eV 1 --> A + e(142 -142) = 66.53834 eV 1 --> A + e(143 -143) = 66.81817 eV 1 --> A + e(144 -145) = 66.99129 eV 2 --> 2 A + e(146 -146) = 67.01435 eV 1 --> A + e(147 -147) = 67.93573 eV 1 --> A + e(148 -148) = 68.17123 eV 1 --> A + e(149 -150) = 68.18027 eV 2 --> 2 A + e(151 -152) = 68.61998 eV 2 --> 2 A + e(153 -153) = 68.78668 eV 1 --> A + e(154 -154) = 69.06727 eV 1 --> A + e(155 -155) = 69.83401 eV 1 --> A + e(156 -156) = 69.94108 eV 1 --> A + e(157 -157) = 70.30908 eV 1 --> A + e(158 -159) = 71.35266 eV 2 --> 2 A + e(160 -160) = 71.50860 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.29583, 0.45417, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.44197 eV 1 --> A + e( 2 - 3) = -5.43941 eV 2 --> 2 A + e( 4 - 4) = -4.62820 eV 1 --> A + e( 5 - 5) = -1.97514 eV 1 --> A + e( 6 - 6) = -1.30598 eV 1 --> A + e( 7 - 8) = -0.64436 eV 2 --> 2 A + e( 9 - 10) = 2.52475 eV 2 --> 2 A + e( 11 - 11) = 2.94014 eV 1 --> A + e( 12 - 12) = 3.54650 eV 1 --> A + e( 13 - 13) = 4.37158 eV 1 --> A + e( 14 - 15) = 4.62364 eV 2 --> 2 A + e( 16 - 16) = 4.94526 eV 1 --> A + e( 17 - 17) = 6.02689 eV 1 --> A + e( 18 - 18) = 6.87362 eV 1 --> A + e( 19 - 20) = 7.05132 eV 2 --> 2 A + e( 21 - 21) = 7.13156 eV 1 --> A + e( 22 - 23) = 7.34472 eV 2 --> 2 A + e( 24 - 24) = 7.84535 eV 1 --> A + e( 25 - 25) = 8.38139 eV 1 --> A + e( 26 - 27) = 8.48579 eV 2 --> 2 A + e( 28 - 28) = 8.55806 eV 1 --> A + e( 29 - 29) = 10.06463 eV 1 --> A + e( 30 - 31) = 10.30709 eV 2 --> 2 A + e( 32 - 32) = 11.14040 eV 1 --> A + e( 33 - 34) = 19.39599 eV 2 --> 2 A + e( 35 - 35) = 20.62147 eV 1 --> A + e( 36 - 36) = 20.75051 eV 1 --> A + e( 37 - 37) = 20.89068 eV 1 --> A + e( 38 - 39) = 22.17093 eV 2 --> 2 A + e( 40 - 40) = 22.19010 eV 1 --> A + e( 41 - 41) = 22.68954 eV 1 --> A + e( 42 - 42) = 23.31847 eV 1 --> A + e( 43 - 43) = 23.35531 eV 1 --> A + e( 44 - 45) = 23.93227 eV 2 --> 2 A + e( 46 - 47) = 24.14277 eV 2 --> 2 A + e( 48 - 48) = 24.29891 eV 1 --> A + e( 49 - 50) = 24.76053 eV 2 --> 2 A + e( 51 - 51) = 24.94381 eV 1 --> A + e( 52 - 53) = 24.98372 eV 2 --> 2 A + e( 54 - 54) = 25.17430 eV 1 --> A + e( 55 - 55) = 25.76891 eV 1 --> A + e( 56 - 56) = 26.08417 eV 1 --> A + e( 57 - 57) = 26.18386 eV 1 --> A + e( 58 - 59) = 26.39437 eV 2 --> 2 A + e( 60 - 60) = 27.37413 eV 1 --> A + e( 61 - 62) = 27.63415 eV 2 --> 2 A + e( 63 - 63) = 27.81319 eV 1 --> A + e( 64 - 64) = 28.06589 eV 1 --> A + e( 65 - 65) = 30.85050 eV 1 --> A + e( 66 - 67) = 31.94222 eV 2 --> 2 A + e( 68 - 68) = 32.07047 eV 1 --> A + e( 69 - 69) = 33.89841 eV 1 --> A + e( 70 - 71) = 34.08563 eV 2 --> 2 A + e( 72 - 72) = 34.53077 eV 1 --> A + e( 73 - 73) = 34.70160 eV 1 --> A + e( 74 - 74) = 34.76576 eV 1 --> A + e( 75 - 76) = 35.17324 eV 2 --> 2 A + e( 77 - 77) = 36.00439 eV 1 --> A + e( 78 - 78) = 36.40238 eV 1 --> A + e( 79 - 80) = 36.42097 eV 2 --> 2 A + e( 81 - 81) = 38.02678 eV 1 --> A + e( 82 - 82) = 39.05465 eV 1 --> A + e( 83 - 83) = 39.29885 eV 1 --> A + e( 84 - 84) = 39.77748 eV 1 --> A + e( 85 - 86) = 39.99357 eV 2 --> 2 A + e( 87 - 88) = 40.66879 eV 2 --> 2 A + e( 89 - 90) = 45.10320 eV 2 --> 2 A + e( 91 - 92) = 45.88971 eV 2 --> 2 A + e( 93 - 93) = 46.38996 eV 1 --> A + e( 94 - 94) = 46.42516 eV 1 --> A + e( 95 - 95) = 46.50323 eV 1 --> A + e( 96 - 96) = 46.69564 eV 1 --> A + e( 97 - 97) = 47.03071 eV 1 --> A + e( 98 - 98) = 47.79790 eV 1 --> A + e( 99 -100) = 47.96279 eV 2 --> 2 A + e(101 -101) = 51.64088 eV 1 --> A + e(102 -102) = 52.46696 eV 1 --> A + e(103 -103) = 53.19821 eV 1 --> A + e(104 -105) = 53.30459 eV 2 --> 2 A + e(106 -107) = 53.36276 eV 2 --> 2 A + e(108 -108) = 53.57510 eV 1 --> A + e(109 -110) = 54.28135 eV 2 --> 2 A + e(111 -111) = 54.60392 eV 1 --> A + e(112 -112) = 54.61668 eV 1 --> A + e(113 -113) = 55.07096 eV 1 --> A + e(114 -115) = 55.35069 eV 2 --> 2 A + e(116 -117) = 55.36174 eV 2 --> 2 A + e(118 -118) = 55.66887 eV 1 --> A + e(119 -119) = 56.17417 eV 1 --> A + e(120 -120) = 57.39257 eV 1 --> A + e(121 -121) = 57.84246 eV 1 --> A + e(122 -122) = 57.84366 eV 1 --> A + e(123 -124) = 57.86263 eV 2 --> 2 A + e(125 -125) = 58.04747 eV 1 --> A + e(126 -127) = 58.46199 eV 2 --> 2 A + e(128 -128) = 58.51035 eV 1 --> A + e(129 -129) = 58.82907 eV 1 --> A + e(130 -130) = 59.06993 eV 1 --> A + e(131 -132) = 59.75716 eV 2 --> 2 A + e(133 -133) = 63.58469 eV 1 --> A + e(134 -135) = 64.41913 eV 2 --> 2 A + e(136 -137) = 64.82225 eV 2 --> 2 A + e(138 -138) = 65.02542 eV 1 --> A + e(139 -140) = 65.91193 eV 2 --> 2 A + e(141 -141) = 66.45428 eV 1 --> A + e(142 -142) = 66.51461 eV 1 --> A + e(143 -143) = 66.92193 eV 1 --> A + e(144 -145) = 67.01673 eV 2 --> 2 A + e(146 -146) = 67.19153 eV 1 --> A + e(147 -147) = 67.98335 eV 1 --> A + e(148 -148) = 68.13854 eV 1 --> A + e(149 -150) = 68.14416 eV 2 --> 2 A + e(151 -152) = 68.59171 eV 2 --> 2 A + e(153 -153) = 68.89934 eV 1 --> A + e(154 -154) = 69.11215 eV 1 --> A + e(155 -155) = 69.86310 eV 1 --> A + e(156 -156) = 69.93215 eV 1 --> A + e(157 -157) = 70.42673 eV 1 --> A + e(158 -159) = 71.38211 eV 2 --> 2 A + e(160 -160) = 71.55420 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.45000, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.45355 eV 1 --> A + e( 2 - 3) = -5.45083 eV 2 --> 2 A + e( 4 - 4) = -4.56633 eV 1 --> A + e( 5 - 5) = -2.05057 eV 1 --> A + e( 6 - 6) = -1.31690 eV 1 --> A + e( 7 - 8) = -0.60043 eV 2 --> 2 A + e( 9 - 10) = 2.47691 eV 2 --> 2 A + e( 11 - 11) = 2.93775 eV 1 --> A + e( 12 - 12) = 3.60269 eV 1 --> A + e( 13 - 13) = 4.36225 eV 1 --> A + e( 14 - 15) = 4.64756 eV 2 --> 2 A + e( 16 - 16) = 4.99101 eV 1 --> A + e( 17 - 17) = 5.95296 eV 1 --> A + e( 18 - 18) = 6.87347 eV 1 --> A + e( 19 - 20) = 7.05421 eV 2 --> 2 A + e( 21 - 21) = 7.06523 eV 1 --> A + e( 22 - 23) = 7.29815 eV 2 --> 2 A + e( 24 - 24) = 7.84298 eV 1 --> A + e( 25 - 25) = 8.42568 eV 1 --> A + e( 26 - 27) = 8.55022 eV 2 --> 2 A + e( 28 - 28) = 8.60831 eV 1 --> A + e( 29 - 29) = 10.02298 eV 1 --> A + e( 30 - 31) = 10.28463 eV 2 --> 2 A + e( 32 - 32) = 11.18889 eV 1 --> A + e( 33 - 34) = 19.34856 eV 2 --> 2 A + e( 35 - 35) = 20.68179 eV 1 --> A + e( 36 - 36) = 20.81631 eV 1 --> A + e( 37 - 37) = 20.82126 eV 1 --> A + e( 38 - 39) = 22.20504 eV 2 --> 2 A + e( 40 - 40) = 22.22489 eV 1 --> A + e( 41 - 41) = 22.63004 eV 1 --> A + e( 42 - 42) = 23.23880 eV 1 --> A + e( 43 - 43) = 23.33562 eV 1 --> A + e( 44 - 45) = 23.97154 eV 2 --> 2 A + e( 46 - 47) = 24.12465 eV 2 --> 2 A + e( 48 - 48) = 24.23679 eV 1 --> A + e( 49 - 50) = 24.73368 eV 2 --> 2 A + e( 51 - 52) = 24.97227 eV 2 --> 2 A + e( 53 - 53) = 25.00319 eV 1 --> A + e( 54 - 54) = 25.18191 eV 1 --> A + e( 55 - 55) = 25.83783 eV 1 --> A + e( 56 - 56) = 26.04854 eV 1 --> A + e( 57 - 57) = 26.26447 eV 1 --> A + e( 58 - 59) = 26.40085 eV 2 --> 2 A + e( 60 - 60) = 27.44267 eV 1 --> A + e( 61 - 62) = 27.59609 eV 2 --> 2 A + e( 63 - 63) = 27.80065 eV 1 --> A + e( 64 - 64) = 28.03745 eV 1 --> A + e( 65 - 65) = 30.79498 eV 1 --> A + e( 66 - 67) = 31.97600 eV 2 --> 2 A + e( 68 - 68) = 32.14800 eV 1 --> A + e( 69 - 69) = 33.87361 eV 1 --> A + e( 70 - 71) = 34.08150 eV 2 --> 2 A + e( 72 - 72) = 34.56705 eV 1 --> A + e( 73 - 73) = 34.68106 eV 1 --> A + e( 74 - 74) = 34.73124 eV 1 --> A + e( 75 - 76) = 35.18563 eV 2 --> 2 A + e( 77 - 77) = 35.96737 eV 1 --> A + e( 78 - 78) = 36.40236 eV 1 --> A + e( 79 - 80) = 36.42541 eV 2 --> 2 A + e( 81 - 81) = 37.94075 eV 1 --> A + e( 82 - 82) = 38.98577 eV 1 --> A + e( 83 - 83) = 39.31055 eV 1 --> A + e( 84 - 84) = 39.76398 eV 1 --> A + e( 85 - 86) = 40.07347 eV 2 --> 2 A + e( 87 - 88) = 40.73270 eV 2 --> 2 A + e( 89 - 90) = 44.96489 eV 2 --> 2 A + e( 91 - 92) = 45.83360 eV 2 --> 2 A + e( 93 - 93) = 46.39825 eV 1 --> A + e( 94 - 94) = 46.40596 eV 1 --> A + e( 95 - 95) = 46.48743 eV 1 --> A + e( 96 - 96) = 46.72220 eV 1 --> A + e( 97 - 97) = 47.03456 eV 1 --> A + e( 98 - 98) = 47.89909 eV 1 --> A + e( 99 -100) = 48.07440 eV 2 --> 2 A + e(101 -101) = 51.55063 eV 1 --> A + e(102 -102) = 52.45981 eV 1 --> A + e(103 -103) = 53.22271 eV 1 --> A + e(104 -105) = 53.35677 eV 2 --> 2 A + e(106 -107) = 53.36949 eV 2 --> 2 A + e(108 -108) = 53.59425 eV 1 --> A + e(109 -110) = 54.17391 eV 2 --> 2 A + e(111 -111) = 54.57872 eV 1 --> A + e(112 -112) = 54.58854 eV 1 --> A + e(113 -113) = 55.05589 eV 1 --> A + e(114 -115) = 55.33460 eV 2 --> 2 A + e(116 -117) = 55.36402 eV 2 --> 2 A + e(118 -118) = 55.72587 eV 1 --> A + e(119 -119) = 56.07060 eV 1 --> A + e(120 -120) = 57.47904 eV 1 --> A + e(121 -121) = 57.81542 eV 1 --> A + e(122 -122) = 57.81882 eV 1 --> A + e(123 -124) = 57.89922 eV 2 --> 2 A + e(125 -125) = 58.09790 eV 1 --> A + e(126 -126) = 58.43998 eV 1 --> A + e(127 -128) = 58.47775 eV 2 --> 2 A + e(129 -129) = 58.79971 eV 1 --> A + e(130 -130) = 59.31175 eV 1 --> A + e(131 -132) = 59.80418 eV 2 --> 2 A + e(133 -133) = 63.45990 eV 1 --> A + e(134 -135) = 64.30696 eV 2 --> 2 A + e(136 -137) = 64.80504 eV 2 --> 2 A + e(138 -138) = 64.92908 eV 1 --> A + e(139 -140) = 65.84192 eV 2 --> 2 A + e(141 -141) = 66.47769 eV 1 --> A + e(142 -142) = 66.51712 eV 1 --> A + e(143 -143) = 67.01868 eV 1 --> A + e(144 -145) = 67.04737 eV 2 --> 2 A + e(146 -146) = 67.36423 eV 1 --> A + e(147 -147) = 68.02915 eV 1 --> A + e(148 -148) = 68.10591 eV 1 --> A + e(149 -150) = 68.10942 eV 2 --> 2 A + e(151 -152) = 68.56563 eV 2 --> 2 A + e(153 -153) = 68.99078 eV 1 --> A + e(154 -154) = 69.16838 eV 1 --> A + e(155 -155) = 69.81066 eV 1 --> A + e(156 -156) = 70.02691 eV 1 --> A + e(157 -157) = 70.54254 eV 1 --> A + e(158 -159) = 71.41027 eV 2 --> 2 A + e(160 -160) = 71.54429 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30417, 0.44583, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.46452 eV 1 --> A + e( 2 - 3) = -5.46163 eV 2 --> 2 A + e( 4 - 4) = -4.50395 eV 1 --> A + e( 5 - 5) = -2.12590 eV 1 --> A + e( 6 - 6) = -1.32723 eV 1 --> A + e( 7 - 8) = -0.55721 eV 2 --> 2 A + e( 9 - 10) = 2.42922 eV 2 --> 2 A + e( 11 - 11) = 2.93541 eV 1 --> A + e( 12 - 12) = 3.65939 eV 1 --> A + e( 13 - 13) = 4.35340 eV 1 --> A + e( 14 - 15) = 4.67227 eV 2 --> 2 A + e( 16 - 16) = 5.03761 eV 1 --> A + e( 17 - 17) = 5.87946 eV 1 --> A + e( 18 - 18) = 6.87327 eV 1 --> A + e( 19 - 19) = 6.99924 eV 1 --> A + e( 20 - 21) = 7.05619 eV 2 --> 2 A + e( 22 - 23) = 7.25271 eV 2 --> 2 A + e( 24 - 24) = 7.84043 eV 1 --> A + e( 25 - 25) = 8.47010 eV 1 --> A + e( 26 - 27) = 8.61458 eV 2 --> 2 A + e( 28 - 28) = 8.65658 eV 1 --> A + e( 29 - 29) = 9.98104 eV 1 --> A + e( 30 - 31) = 10.26128 eV 2 --> 2 A + e( 32 - 32) = 11.23537 eV 1 --> A + e( 33 - 34) = 19.30293 eV 2 --> 2 A + e( 35 - 35) = 20.74278 eV 1 --> A + e( 36 - 36) = 20.75480 eV 1 --> A + e( 37 - 37) = 20.88103 eV 1 --> A + e( 38 - 39) = 22.23905 eV 2 --> 2 A + e( 40 - 40) = 22.25971 eV 1 --> A + e( 41 - 41) = 22.57311 eV 1 --> A + e( 42 - 42) = 23.15948 eV 1 --> A + e( 43 - 43) = 23.31478 eV 1 --> A + e( 44 - 45) = 24.01043 eV 2 --> 2 A + e( 46 - 47) = 24.10503 eV 2 --> 2 A + e( 48 - 48) = 24.17455 eV 1 --> A + e( 49 - 50) = 24.70832 eV 2 --> 2 A + e( 51 - 52) = 24.95985 eV 2 --> 2 A + e( 53 - 53) = 25.06084 eV 1 --> A + e( 54 - 54) = 25.19077 eV 1 --> A + e( 55 - 55) = 25.90681 eV 1 --> A + e( 56 - 56) = 26.01337 eV 1 --> A + e( 57 - 57) = 26.34253 eV 1 --> A + e( 58 - 59) = 26.40989 eV 2 --> 2 A + e( 60 - 60) = 27.50872 eV 1 --> A + e( 61 - 62) = 27.55730 eV 2 --> 2 A + e( 63 - 63) = 27.78829 eV 1 --> A + e( 64 - 64) = 28.00452 eV 1 --> A + e( 65 - 65) = 30.74147 eV 1 --> A + e( 66 - 67) = 32.00877 eV 2 --> 2 A + e( 68 - 68) = 32.22856 eV 1 --> A + e( 69 - 69) = 33.84875 eV 1 --> A + e( 70 - 71) = 34.07758 eV 2 --> 2 A + e( 72 - 72) = 34.60353 eV 1 --> A + e( 73 - 73) = 34.66115 eV 1 --> A + e( 74 - 74) = 34.69427 eV 1 --> A + e( 75 - 76) = 35.19733 eV 2 --> 2 A + e( 77 - 77) = 35.92981 eV 1 --> A + e( 78 - 78) = 36.40168 eV 1 --> A + e( 79 - 80) = 36.42952 eV 2 --> 2 A + e( 81 - 81) = 37.85893 eV 1 --> A + e( 82 - 82) = 38.92003 eV 1 --> A + e( 83 - 83) = 39.32265 eV 1 --> A + e( 84 - 84) = 39.75094 eV 1 --> A + e( 85 - 86) = 40.15437 eV 2 --> 2 A + e( 87 - 88) = 40.79602 eV 2 --> 2 A + e( 89 - 90) = 44.82871 eV 2 --> 2 A + e( 91 - 92) = 45.77664 eV 2 --> 2 A + e( 93 - 93) = 46.38708 eV 1 --> A + e( 94 - 94) = 46.40742 eV 1 --> A + e( 95 - 95) = 46.47255 eV 1 --> A + e( 96 - 96) = 46.74762 eV 1 --> A + e( 97 - 97) = 47.03464 eV 1 --> A + e( 98 - 98) = 48.00100 eV 1 --> A + e( 99 -100) = 48.18514 eV 2 --> 2 A + e(101 -101) = 51.45968 eV 1 --> A + e(102 -102) = 52.45330 eV 1 --> A + e(103 -103) = 53.25292 eV 1 --> A + e(104 -105) = 53.35026 eV 2 --> 2 A + e(106 -107) = 53.43246 eV 2 --> 2 A + e(108 -108) = 53.61229 eV 1 --> A + e(109 -110) = 54.06134 eV 2 --> 2 A + e(111 -111) = 54.54259 eV 1 --> A + e(112 -112) = 54.57543 eV 1 --> A + e(113 -113) = 55.03863 eV 1 --> A + e(114 -115) = 55.31587 eV 2 --> 2 A + e(116 -117) = 55.37762 eV 2 --> 2 A + e(118 -118) = 55.78018 eV 1 --> A + e(119 -119) = 55.96991 eV 1 --> A + e(120 -120) = 57.56508 eV 1 --> A + e(121 -121) = 57.78941 eV 1 --> A + e(122 -122) = 57.79410 eV 1 --> A + e(123 -124) = 57.93507 eV 2 --> 2 A + e(125 -125) = 58.14726 eV 1 --> A + e(126 -126) = 58.37036 eV 1 --> A + e(127 -128) = 58.49231 eV 2 --> 2 A + e(129 -129) = 58.77166 eV 1 --> A + e(130 -130) = 59.55395 eV 1 --> A + e(131 -132) = 59.85054 eV 2 --> 2 A + e(133 -133) = 63.33783 eV 1 --> A + e(134 -135) = 64.19522 eV 2 --> 2 A + e(136 -137) = 64.78884 eV 2 --> 2 A + e(138 -138) = 64.83594 eV 1 --> A + e(139 -140) = 65.77240 eV 2 --> 2 A + e(141 -141) = 66.42653 eV 1 --> A + e(142 -142) = 66.57717 eV 1 --> A + e(143 -144) = 67.08164 eV 2 --> 2 A + e(145 -145) = 67.10765 eV 1 --> A + e(146 -146) = 67.53192 eV 1 --> A + e(147 -147) = 68.07303 eV 1 --> A + e(148 -148) = 68.07472 eV 1 --> A + e(149 -150) = 68.07612 eV 2 --> 2 A + e(151 -152) = 68.54174 eV 2 --> 2 A + e(153 -153) = 69.05287 eV 1 --> A + e(154 -154) = 69.23662 eV 1 --> A + e(155 -155) = 69.79295 eV 1 --> A + e(156 -156) = 70.11517 eV 1 --> A + e(157 -157) = 70.65640 eV 1 --> A + e(158 -159) = 71.43695 eV 2 --> 2 A + e(160 -160) = 71.46627 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30833, 0.44167, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.47486 eV 1 --> A + e( 2 - 3) = -5.47183 eV 2 --> 2 A + e( 4 - 4) = -4.44127 eV 1 --> A + e( 5 - 5) = -2.20108 eV 1 --> A + e( 6 - 6) = -1.33696 eV 1 --> A + e( 7 - 8) = -0.51487 eV 2 --> 2 A + e( 9 - 10) = 2.38195 eV 2 --> 2 A + e( 11 - 11) = 2.93312 eV 1 --> A + e( 12 - 12) = 3.71661 eV 1 --> A + e( 13 - 13) = 4.34506 eV 1 --> A + e( 14 - 15) = 4.69753 eV 2 --> 2 A + e( 16 - 16) = 5.08503 eV 1 --> A + e( 17 - 17) = 5.80681 eV 1 --> A + e( 18 - 18) = 6.87302 eV 1 --> A + e( 19 - 19) = 6.93363 eV 1 --> A + e( 20 - 21) = 7.05744 eV 2 --> 2 A + e( 22 - 23) = 7.20853 eV 2 --> 2 A + e( 24 - 24) = 7.83800 eV 1 --> A + e( 25 - 25) = 8.51465 eV 1 --> A + e( 26 - 27) = 8.67861 eV 2 --> 2 A + e( 28 - 28) = 8.70277 eV 1 --> A + e( 29 - 29) = 9.93904 eV 1 --> A + e( 30 - 31) = 10.23704 eV 2 --> 2 A + e( 32 - 32) = 11.27974 eV 1 --> A + e( 33 - 34) = 19.25923 eV 2 --> 2 A + e( 35 - 35) = 20.69142 eV 1 --> A + e( 36 - 36) = 20.80479 eV 1 --> A + e( 37 - 37) = 20.94473 eV 1 --> A + e( 38 - 39) = 22.27285 eV 2 --> 2 A + e( 40 - 40) = 22.29453 eV 1 --> A + e( 41 - 41) = 22.51884 eV 1 --> A + e( 42 - 42) = 23.08050 eV 1 --> A + e( 43 - 43) = 23.29325 eV 1 --> A + e( 44 - 45) = 24.04888 eV 2 --> 2 A + e( 46 - 47) = 24.08429 eV 2 --> 2 A + e( 48 - 48) = 24.11328 eV 1 --> A + e( 49 - 50) = 24.68446 eV 2 --> 2 A + e( 51 - 52) = 24.94646 eV 2 --> 2 A + e( 53 - 53) = 25.11662 eV 1 --> A + e( 54 - 54) = 25.20097 eV 1 --> A + e( 55 - 55) = 25.97602 eV 1 --> A + e( 56 - 56) = 25.97867 eV 1 --> A + e( 57 - 57) = 26.41781 eV 1 --> A + e( 58 - 59) = 26.42068 eV 2 --> 2 A + e( 60 - 61) = 27.51861 eV 2 --> 2 A + e( 62 - 62) = 27.57210 eV 1 --> A + e( 63 - 63) = 27.77614 eV 1 --> A + e( 64 - 64) = 27.96755 eV 1 --> A + e( 65 - 65) = 30.69009 eV 1 --> A + e( 66 - 67) = 32.04033 eV 2 --> 2 A + e( 68 - 68) = 32.31167 eV 1 --> A + e( 69 - 69) = 33.82395 eV 1 --> A + e( 70 - 71) = 34.07389 eV 2 --> 2 A + e( 72 - 72) = 34.64120 eV 1 --> A + e( 73 - 73) = 34.64227 eV 1 --> A + e( 74 - 74) = 34.65452 eV 1 --> A + e( 75 - 76) = 35.20836 eV 2 --> 2 A + e( 77 - 77) = 35.89177 eV 1 --> A + e( 78 - 78) = 36.40037 eV 1 --> A + e( 79 - 80) = 36.43311 eV 2 --> 2 A + e( 81 - 81) = 37.78142 eV 1 --> A + e( 82 - 82) = 38.85754 eV 1 --> A + e( 83 - 83) = 39.33541 eV 1 --> A + e( 84 - 84) = 39.73829 eV 1 --> A + e( 85 - 86) = 40.23608 eV 2 --> 2 A + e( 87 - 88) = 40.85858 eV 2 --> 2 A + e( 89 - 90) = 44.69485 eV 2 --> 2 A + e( 91 - 92) = 45.71952 eV 2 --> 2 A + e( 93 - 93) = 46.36923 eV 1 --> A + e( 94 - 94) = 46.41750 eV 1 --> A + e( 95 - 95) = 46.45859 eV 1 --> A + e( 96 - 96) = 46.77185 eV 1 --> A + e( 97 - 97) = 47.03130 eV 1 --> A + e( 98 - 98) = 48.10370 eV 1 --> A + e( 99 -100) = 48.29475 eV 2 --> 2 A + e(101 -101) = 51.36798 eV 1 --> A + e(102 -102) = 52.44739 eV 1 --> A + e(103 -103) = 53.28853 eV 1 --> A + e(104 -105) = 53.34339 eV 2 --> 2 A + e(106 -107) = 53.49305 eV 2 --> 2 A + e(108 -108) = 53.62963 eV 1 --> A + e(109 -110) = 53.94559 eV 2 --> 2 A + e(111 -111) = 54.50833 eV 1 --> A + e(112 -112) = 54.56467 eV 1 --> A + e(113 -113) = 55.01897 eV 1 --> A + e(114 -115) = 55.30363 eV 2 --> 2 A + e(116 -117) = 55.39169 eV 2 --> 2 A + e(118 -118) = 55.83175 eV 1 --> A + e(119 -119) = 55.87222 eV 1 --> A + e(120 -120) = 57.65041 eV 1 --> A + e(121 -121) = 57.76475 eV 1 --> A + e(122 -122) = 57.77052 eV 1 --> A + e(123 -124) = 57.96969 eV 2 --> 2 A + e(125 -125) = 58.19538 eV 1 --> A + e(126 -126) = 58.30190 eV 1 --> A + e(127 -128) = 58.50572 eV 2 --> 2 A + e(129 -129) = 58.74496 eV 1 --> A + e(130 -130) = 59.79645 eV 1 --> A + e(131 -132) = 59.89656 eV 2 --> 2 A + e(133 -133) = 63.21874 eV 1 --> A + e(134 -135) = 64.08438 eV 2 --> 2 A + e(136 -136) = 64.74623 eV 1 --> A + e(137 -138) = 64.77363 eV 2 --> 2 A + e(139 -140) = 65.70446 eV 2 --> 2 A + e(141 -141) = 66.36023 eV 1 --> A + e(142 -142) = 66.63433 eV 1 --> A + e(143 -144) = 67.11830 eV 2 --> 2 A + e(145 -145) = 67.18831 eV 1 --> A + e(146 -146) = 67.69555 eV 1 --> A + e(147 -148) = 68.04434 eV 2 --> 2 A + e(149 -149) = 68.04514 eV 1 --> A + e(150 -150) = 68.11491 eV 1 --> A + e(151 -152) = 68.51975 eV 2 --> 2 A + e(153 -153) = 69.08174 eV 1 --> A + e(154 -154) = 69.31730 eV 1 --> A + e(155 -155) = 69.81462 eV 1 --> A + e(156 -156) = 70.19844 eV 1 --> A + e(157 -157) = 70.76816 eV 1 --> A + e(158 -158) = 71.39205 eV 1 --> A + e(159 -160) = 71.46208 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31250, 0.43750, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.48472 eV 1 --> A + e( 2 - 3) = -5.48147 eV 2 --> 2 A + e( 4 - 4) = -4.37788 eV 1 --> A + e( 5 - 5) = -2.27612 eV 1 --> A + e( 6 - 6) = -1.34633 eV 1 --> A + e( 7 - 8) = -0.47344 eV 2 --> 2 A + e( 9 - 10) = 2.33541 eV 2 --> 2 A + e( 11 - 11) = 2.93081 eV 1 --> A + e( 12 - 12) = 3.77435 eV 1 --> A + e( 13 - 13) = 4.33682 eV 1 --> A + e( 14 - 15) = 4.72303 eV 2 --> 2 A + e( 16 - 16) = 5.13325 eV 1 --> A + e( 17 - 17) = 5.73417 eV 1 --> A + e( 18 - 18) = 6.86833 eV 1 --> A + e( 19 - 19) = 6.87272 eV 1 --> A + e( 20 - 21) = 7.05810 eV 2 --> 2 A + e( 22 - 23) = 7.16572 eV 2 --> 2 A + e( 24 - 24) = 7.83558 eV 1 --> A + e( 25 - 25) = 8.55931 eV 1 --> A + e( 26 - 27) = 8.74193 eV 2 --> 2 A + e( 28 - 28) = 8.74672 eV 1 --> A + e( 29 - 29) = 9.89656 eV 1 --> A + e( 30 - 31) = 10.21177 eV 2 --> 2 A + e( 32 - 32) = 11.32193 eV 1 --> A + e( 33 - 34) = 19.21746 eV 2 --> 2 A + e( 35 - 35) = 20.63123 eV 1 --> A + e( 36 - 36) = 20.86709 eV 1 --> A + e( 37 - 37) = 21.00543 eV 1 --> A + e( 38 - 39) = 22.30630 eV 2 --> 2 A + e( 40 - 40) = 22.32935 eV 1 --> A + e( 41 - 41) = 22.46722 eV 1 --> A + e( 42 - 42) = 23.00189 eV 1 --> A + e( 43 - 43) = 23.27031 eV 1 --> A + e( 44 - 44) = 24.05225 eV 1 --> A + e( 45 - 46) = 24.06226 eV 2 --> 2 A + e( 47 - 48) = 24.08655 eV 2 --> 2 A + e( 49 - 50) = 24.66210 eV 2 --> 2 A + e( 51 - 52) = 24.93170 eV 2 --> 2 A + e( 53 - 53) = 25.17018 eV 1 --> A + e( 54 - 54) = 25.21220 eV 1 --> A + e( 55 - 55) = 25.94446 eV 1 --> A + e( 56 - 56) = 26.04507 eV 1 --> A + e( 57 - 58) = 26.43453 eV 2 --> 2 A + e( 59 - 59) = 26.49009 eV 1 --> A + e( 60 - 61) = 27.47872 eV 2 --> 2 A + e( 62 - 62) = 27.63070 eV 1 --> A + e( 63 - 63) = 27.76412 eV 1 --> A + e( 64 - 64) = 27.92692 eV 1 --> A + e( 65 - 65) = 30.64021 eV 1 --> A + e( 66 - 67) = 32.07065 eV 2 --> 2 A + e( 68 - 68) = 32.39685 eV 1 --> A + e( 69 - 69) = 33.79934 eV 1 --> A + e( 70 - 71) = 34.06974 eV 2 --> 2 A + e( 72 - 72) = 34.61256 eV 1 --> A + e( 73 - 73) = 34.62407 eV 1 --> A + e( 74 - 74) = 34.67808 eV 1 --> A + e( 75 - 76) = 35.21818 eV 2 --> 2 A + e( 77 - 77) = 35.85329 eV 1 --> A + e( 78 - 78) = 36.39817 eV 1 --> A + e( 79 - 80) = 36.43658 eV 2 --> 2 A + e( 81 - 81) = 37.70823 eV 1 --> A + e( 82 - 82) = 38.79829 eV 1 --> A + e( 83 - 83) = 39.34818 eV 1 --> A + e( 84 - 84) = 39.72595 eV 1 --> A + e( 85 - 86) = 40.31809 eV 2 --> 2 A + e( 87 - 88) = 40.91996 eV 2 --> 2 A + e( 89 - 90) = 44.56353 eV 2 --> 2 A + e( 91 - 92) = 45.66215 eV 2 --> 2 A + e( 93 - 93) = 46.35201 eV 1 --> A + e( 94 - 94) = 46.42853 eV 1 --> A + e( 95 - 95) = 46.44554 eV 1 --> A + e( 96 - 96) = 46.79483 eV 1 --> A + e( 97 - 97) = 47.02455 eV 1 --> A + e( 98 - 98) = 48.20691 eV 1 --> A + e( 99 -100) = 48.40288 eV 2 --> 2 A + e(101 -101) = 51.27550 eV 1 --> A + e(102 -102) = 52.44196 eV 1 --> A + e(103 -103) = 53.32927 eV 1 --> A + e(104 -105) = 53.33618 eV 2 --> 2 A + e(106 -107) = 53.55089 eV 2 --> 2 A + e(108 -108) = 53.64595 eV 1 --> A + e(109 -110) = 53.82810 eV 2 --> 2 A + e(111 -111) = 54.47591 eV 1 --> A + e(112 -112) = 54.55636 eV 1 --> A + e(113 -113) = 54.99671 eV 1 --> A + e(114 -115) = 55.29603 eV 2 --> 2 A + e(116 -117) = 55.40633 eV 2 --> 2 A + e(118 -118) = 55.77765 eV 1 --> A + e(119 -119) = 55.88022 eV 1 --> A + e(120 -120) = 57.73469 eV 1 --> A + e(121 -121) = 57.74106 eV 1 --> A + e(122 -122) = 57.74278 eV 1 --> A + e(123 -124) = 58.00339 eV 2 --> 2 A + e(125 -125) = 58.23499 eV 1 --> A + e(126 -126) = 58.24092 eV 1 --> A + e(127 -128) = 58.51801 eV 2 --> 2 A + e(129 -129) = 58.71862 eV 1 --> A + e(130 -131) = 59.94145 eV 2 --> 2 A + e(132 -132) = 60.03912 eV 1 --> A + e(133 -133) = 63.10294 eV 1 --> A + e(134 -135) = 63.97487 eV 2 --> 2 A + e(136 -136) = 64.66008 eV 1 --> A + e(137 -138) = 64.75922 eV 2 --> 2 A + e(139 -140) = 65.63893 eV 2 --> 2 A + e(141 -141) = 66.27820 eV 1 --> A + e(142 -142) = 66.68818 eV 1 --> A + e(143 -144) = 67.15630 eV 2 --> 2 A + e(145 -145) = 67.26048 eV 1 --> A + e(146 -146) = 67.85143 eV 1 --> A + e(147 -148) = 68.01412 eV 2 --> 2 A + e(149 -149) = 68.01668 eV 1 --> A + e(150 -150) = 68.15459 eV 1 --> A + e(151 -152) = 68.50004 eV 2 --> 2 A + e(153 -153) = 69.08306 eV 1 --> A + e(154 -154) = 69.41050 eV 1 --> A + e(155 -155) = 69.87046 eV 1 --> A + e(156 -156) = 70.27569 eV 1 --> A + e(157 -157) = 70.87752 eV 1 --> A + e(158 -158) = 71.32169 eV 1 --> A + e(159 -159) = 71.44200 eV 1 --> A + e(160 -160) = 71.48538 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31667, 0.43333, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.49379 eV 1 --> A + e( 2 - 3) = -5.49037 eV 2 --> 2 A + e( 4 - 4) = -4.31398 eV 1 --> A + e( 5 - 5) = -2.35097 eV 1 --> A + e( 6 - 6) = -1.35489 eV 1 --> A + e( 7 - 8) = -0.43313 eV 2 --> 2 A + e( 9 - 10) = 2.28987 eV 2 --> 2 A + e( 11 - 11) = 2.92876 eV 1 --> A + e( 12 - 12) = 3.83260 eV 1 --> A + e( 13 - 13) = 4.32957 eV 1 --> A + e( 14 - 15) = 4.74853 eV 2 --> 2 A + e( 16 - 16) = 5.18225 eV 1 --> A + e( 17 - 17) = 5.66197 eV 1 --> A + e( 18 - 18) = 6.80339 eV 1 --> A + e( 19 - 19) = 6.87247 eV 1 --> A + e( 20 - 21) = 7.05832 eV 2 --> 2 A + e( 22 - 23) = 7.12443 eV 2 --> 2 A + e( 24 - 24) = 7.83341 eV 1 --> A + e( 25 - 25) = 8.60407 eV 1 --> A + e( 26 - 26) = 8.78861 eV 1 --> A + e( 27 - 28) = 8.80529 eV 2 --> 2 A + e( 29 - 29) = 9.85384 eV 1 --> A + e( 30 - 31) = 10.18578 eV 2 --> 2 A + e( 32 - 32) = 11.36251 eV 1 --> A + e( 33 - 34) = 19.17791 eV 2 --> 2 A + e( 35 - 35) = 20.57508 eV 1 --> A + e( 36 - 36) = 20.93004 eV 1 --> A + e( 37 - 37) = 21.06687 eV 1 --> A + e( 38 - 39) = 22.33927 eV 2 --> 2 A + e( 40 - 40) = 22.36414 eV 1 --> A + e( 41 - 41) = 22.41940 eV 1 --> A + e( 42 - 42) = 22.92366 eV 1 --> A + e( 43 - 43) = 23.24642 eV 1 --> A + e( 44 - 44) = 23.99487 eV 1 --> A + e( 45 - 46) = 24.03939 eV 2 --> 2 A + e( 47 - 48) = 24.12406 eV 2 --> 2 A + e( 49 - 50) = 24.64155 eV 2 --> 2 A + e( 51 - 52) = 24.91634 eV 2 --> 2 A + e( 53 - 53) = 25.22201 eV 1 --> A + e( 54 - 54) = 25.22456 eV 1 --> A + e( 55 - 55) = 25.91074 eV 1 --> A + e( 56 - 56) = 26.11415 eV 1 --> A + e( 57 - 58) = 26.45062 eV 2 --> 2 A + e( 59 - 59) = 26.55916 eV 1 --> A + e( 60 - 61) = 27.43846 eV 2 --> 2 A + e( 62 - 62) = 27.68848 eV 1 --> A + e( 63 - 63) = 27.75452 eV 1 --> A + e( 64 - 64) = 27.88300 eV 1 --> A + e( 65 - 65) = 30.59347 eV 1 --> A + e( 66 - 67) = 32.09955 eV 2 --> 2 A + e( 68 - 68) = 32.48367 eV 1 --> A + e( 69 - 69) = 33.77507 eV 1 --> A + e( 70 - 71) = 34.06675 eV 2 --> 2 A + e( 72 - 72) = 34.56810 eV 1 --> A + e( 73 - 73) = 34.60741 eV 1 --> A + e( 74 - 74) = 34.71517 eV 1 --> A + e( 75 - 76) = 35.22816 eV 2 --> 2 A + e( 77 - 77) = 35.81445 eV 1 --> A + e( 78 - 78) = 36.39606 eV 1 --> A + e( 79 - 80) = 36.43975 eV 2 --> 2 A + e( 81 - 81) = 37.63982 eV 1 --> A + e( 82 - 82) = 38.74434 eV 1 --> A + e( 83 - 83) = 39.36121 eV 1 --> A + e( 84 - 84) = 39.71388 eV 1 --> A + e( 85 - 86) = 40.40075 eV 2 --> 2 A + e( 87 - 88) = 40.97997 eV 2 --> 2 A + e( 89 - 90) = 44.43515 eV 2 --> 2 A + e( 91 - 92) = 45.60523 eV 2 --> 2 A + e( 93 - 93) = 46.33641 eV 1 --> A + e( 94 - 94) = 46.43343 eV 1 --> A + e( 95 - 95) = 46.44053 eV 1 --> A + e( 96 - 96) = 46.81665 eV 1 --> A + e( 97 - 97) = 47.01477 eV 1 --> A + e( 98 - 98) = 48.31069 eV 1 --> A + e( 99 -100) = 48.50962 eV 2 --> 2 A + e(101 -101) = 51.18220 eV 1 --> A + e(102 -102) = 52.43724 eV 1 --> A + e(103 -104) = 53.32921 eV 2 --> 2 A + e(105 -105) = 53.37478 eV 1 --> A + e(106 -107) = 53.60559 eV 2 --> 2 A + e(108 -108) = 53.66220 eV 1 --> A + e(109 -110) = 53.71092 eV 2 --> 2 A + e(111 -111) = 54.44579 eV 1 --> A + e(112 -112) = 54.55058 eV 1 --> A + e(113 -113) = 54.97166 eV 1 --> A + e(114 -115) = 55.29255 eV 2 --> 2 A + e(116 -117) = 55.42165 eV 2 --> 2 A + e(118 -118) = 55.68630 eV 1 --> A + e(119 -119) = 55.92647 eV 1 --> A + e(120 -120) = 57.71869 eV 1 --> A + e(121 -121) = 57.72357 eV 1 --> A + e(122 -122) = 57.81823 eV 1 --> A + e(123 -124) = 58.03567 eV 2 --> 2 A + e(125 -125) = 58.17003 eV 1 --> A + e(126 -126) = 58.28633 eV 1 --> A + e(127 -128) = 58.52933 eV 2 --> 2 A + e(129 -129) = 58.69645 eV 1 --> A + e(130 -131) = 59.98555 eV 2 --> 2 A + e(132 -132) = 60.28189 eV 1 --> A + e(133 -133) = 62.99080 eV 1 --> A + e(134 -135) = 63.86723 eV 2 --> 2 A + e(136 -136) = 64.57800 eV 1 --> A + e(137 -138) = 64.74617 eV 2 --> 2 A + e(139 -140) = 65.57638 eV 2 --> 2 A + e(141 -141) = 66.18025 eV 1 --> A + e(142 -142) = 66.73936 eV 1 --> A + e(143 -144) = 67.19485 eV 2 --> 2 A + e(145 -145) = 67.32428 eV 1 --> A + e(146 -147) = 67.98568 eV 2 --> 2 A + e(148 -148) = 67.98952 eV 1 --> A + e(149 -149) = 68.00040 eV 1 --> A + e(150 -150) = 68.19282 eV 1 --> A + e(151 -152) = 68.48232 eV 2 --> 2 A + e(153 -153) = 69.06841 eV 1 --> A + e(154 -154) = 69.51600 eV 1 --> A + e(155 -155) = 69.94889 eV 1 --> A + e(156 -156) = 70.35001 eV 1 --> A + e(157 -157) = 70.98457 eV 1 --> A + e(158 -158) = 71.25538 eV 1 --> A + e(159 -159) = 71.37645 eV 1 --> A + e(160 -160) = 71.50681 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32083, 0.42917, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.50226 eV 1 --> A + e( 2 - 3) = -5.49871 eV 2 --> 2 A + e( 4 - 4) = -4.24958 eV 1 --> A + e( 5 - 5) = -2.42563 eV 1 --> A + e( 6 - 6) = -1.36283 eV 1 --> A + e( 7 - 8) = -0.39411 eV 2 --> 2 A + e( 9 - 10) = 2.24562 eV 2 --> 2 A + e( 11 - 11) = 2.92675 eV 1 --> A + e( 12 - 12) = 3.89070 eV 1 --> A + e( 13 - 13) = 4.32341 eV 1 --> A + e( 14 - 15) = 4.77380 eV 2 --> 2 A + e( 16 - 16) = 5.23132 eV 1 --> A + e( 17 - 17) = 5.59022 eV 1 --> A + e( 18 - 18) = 6.73884 eV 1 --> A + e( 19 - 19) = 6.87216 eV 1 --> A + e( 20 - 21) = 7.05817 eV 2 --> 2 A + e( 22 - 23) = 7.08482 eV 2 --> 2 A + e( 24 - 24) = 7.83135 eV 1 --> A + e( 25 - 25) = 8.64892 eV 1 --> A + e( 26 - 26) = 8.82794 eV 1 --> A + e( 27 - 28) = 8.86708 eV 2 --> 2 A + e( 29 - 29) = 9.81088 eV 1 --> A + e( 30 - 31) = 10.15886 eV 2 --> 2 A + e( 32 - 32) = 11.40009 eV 1 --> A + e( 33 - 34) = 19.14060 eV 2 --> 2 A + e( 35 - 35) = 20.52164 eV 1 --> A + e( 36 - 36) = 20.99363 eV 1 --> A + e( 37 - 37) = 21.12623 eV 1 --> A + e( 38 - 39) = 22.37161 eV 2 --> 2 A + e( 40 - 40) = 22.37362 eV 1 --> A + e( 41 - 41) = 22.39890 eV 1 --> A + e( 42 - 42) = 22.84581 eV 1 --> A + e( 43 - 43) = 23.22161 eV 1 --> A + e( 44 - 44) = 23.93761 eV 1 --> A + e( 45 - 46) = 24.01593 eV 2 --> 2 A + e( 47 - 48) = 24.16102 eV 2 --> 2 A + e( 49 - 50) = 24.62226 eV 2 --> 2 A + e( 51 - 52) = 24.89999 eV 2 --> 2 A + e( 53 - 53) = 25.23801 eV 1 --> A + e( 54 - 54) = 25.27126 eV 1 --> A + e( 55 - 55) = 25.87694 eV 1 --> A + e( 56 - 56) = 26.18321 eV 1 --> A + e( 57 - 58) = 26.46883 eV 2 --> 2 A + e( 59 - 59) = 26.62479 eV 1 --> A + e( 60 - 61) = 27.39793 eV 2 --> 2 A + e( 62 - 62) = 27.74291 eV 1 --> A + e( 63 - 63) = 27.74538 eV 1 --> A + e( 64 - 64) = 27.83609 eV 1 --> A + e( 65 - 65) = 30.55000 eV 1 --> A + e( 66 - 67) = 32.12692 eV 2 --> 2 A + e( 68 - 68) = 32.57062 eV 1 --> A + e( 69 - 69) = 33.75131 eV 1 --> A + e( 70 - 71) = 34.06370 eV 2 --> 2 A + e( 72 - 72) = 34.52114 eV 1 --> A + e( 73 - 73) = 34.59174 eV 1 --> A + e( 74 - 74) = 34.75247 eV 1 --> A + e( 75 - 76) = 35.23714 eV 2 --> 2 A + e( 77 - 77) = 35.77494 eV 1 --> A + e( 78 - 78) = 36.39324 eV 1 --> A + e( 79 - 80) = 36.44264 eV 2 --> 2 A + e( 81 - 81) = 37.57575 eV 1 --> A + e( 82 - 82) = 38.69252 eV 1 --> A + e( 83 - 83) = 39.37444 eV 1 --> A + e( 84 - 84) = 39.70187 eV 1 --> A + e( 85 - 86) = 40.48341 eV 2 --> 2 A + e( 87 - 88) = 41.03830 eV 2 --> 2 A + e( 89 - 90) = 44.30981 eV 2 --> 2 A + e( 91 - 92) = 45.54921 eV 2 --> 2 A + e( 93 - 93) = 46.32171 eV 1 --> A + e( 94 - 94) = 46.42215 eV 1 --> A + e( 95 - 95) = 46.45346 eV 1 --> A + e( 96 - 96) = 46.83718 eV 1 --> A + e( 97 - 97) = 47.00225 eV 1 --> A + e( 98 - 98) = 48.41498 eV 1 --> A + e( 99 -100) = 48.61385 eV 2 --> 2 A + e(101 -101) = 51.08804 eV 1 --> A + e(102 -102) = 52.43295 eV 1 --> A + e(103 -104) = 53.32206 eV 2 --> 2 A + e(105 -105) = 53.42470 eV 1 --> A + e(106 -107) = 53.59467 eV 2 --> 2 A + e(108 -109) = 53.65684 eV 2 --> 2 A + e(110 -110) = 53.67715 eV 1 --> A + e(111 -111) = 54.41733 eV 1 --> A + e(112 -112) = 54.54740 eV 1 --> A + e(113 -113) = 54.94304 eV 1 --> A + e(114 -115) = 55.29166 eV 2 --> 2 A + e(116 -117) = 55.43764 eV 2 --> 2 A + e(118 -118) = 55.59726 eV 1 --> A + e(119 -119) = 55.96949 eV 1 --> A + e(120 -120) = 57.69774 eV 1 --> A + e(121 -121) = 57.70358 eV 1 --> A + e(122 -122) = 57.89927 eV 1 --> A + e(123 -124) = 58.06633 eV 2 --> 2 A + e(125 -125) = 58.10719 eV 1 --> A + e(126 -126) = 58.32962 eV 1 --> A + e(127 -128) = 58.53962 eV 2 --> 2 A + e(129 -129) = 58.67755 eV 1 --> A + e(130 -131) = 60.02876 eV 2 --> 2 A + e(132 -132) = 60.52465 eV 1 --> A + e(133 -133) = 62.88262 eV 1 --> A + e(134 -135) = 63.76204 eV 2 --> 2 A + e(136 -136) = 64.50010 eV 1 --> A + e(137 -138) = 64.73386 eV 2 --> 2 A + e(139 -140) = 65.51725 eV 2 --> 2 A + e(141 -141) = 66.06649 eV 1 --> A + e(142 -142) = 66.78732 eV 1 --> A + e(143 -144) = 67.23323 eV 2 --> 2 A + e(145 -145) = 67.38007 eV 1 --> A + e(146 -147) = 67.95879 eV 2 --> 2 A + e(148 -148) = 67.96363 eV 1 --> A + e(149 -149) = 68.14173 eV 1 --> A + e(150 -150) = 68.22822 eV 1 --> A + e(151 -152) = 68.46654 eV 2 --> 2 A + e(153 -153) = 69.04800 eV 1 --> A + e(154 -154) = 69.63318 eV 1 --> A + e(155 -155) = 70.03814 eV 1 --> A + e(156 -156) = 70.41811 eV 1 --> A + e(157 -157) = 71.08874 eV 1 --> A + e(158 -158) = 71.19316 eV 1 --> A + e(159 -159) = 71.31484 eV 1 --> A + e(160 -160) = 71.52629 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32500, 0.42500, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.51010 eV 1 --> A + e( 2 - 3) = -5.50644 eV 2 --> 2 A + e( 4 - 4) = -4.18484 eV 1 --> A + e( 5 - 5) = -2.50007 eV 1 --> A + e( 6 - 6) = -1.37021 eV 1 --> A + e( 7 - 8) = -0.35667 eV 2 --> 2 A + e( 9 - 10) = 2.20292 eV 2 --> 2 A + e( 11 - 11) = 2.92482 eV 1 --> A + e( 12 - 12) = 3.94996 eV 1 --> A + e( 13 - 13) = 4.31707 eV 1 --> A + e( 14 - 15) = 4.79853 eV 2 --> 2 A + e( 16 - 16) = 5.28180 eV 1 --> A + e( 17 - 17) = 5.51882 eV 1 --> A + e( 18 - 18) = 6.67445 eV 1 --> A + e( 19 - 19) = 6.87184 eV 1 --> A + e( 20 - 21) = 7.04702 eV 2 --> 2 A + e( 22 - 23) = 7.05776 eV 2 --> 2 A + e( 24 - 24) = 7.82944 eV 1 --> A + e( 25 - 25) = 8.69386 eV 1 --> A + e( 26 - 26) = 8.86479 eV 1 --> A + e( 27 - 28) = 8.92774 eV 2 --> 2 A + e( 29 - 29) = 9.76746 eV 1 --> A + e( 30 - 31) = 10.13108 eV 2 --> 2 A + e( 32 - 32) = 11.43524 eV 1 --> A + e( 33 - 34) = 19.10562 eV 2 --> 2 A + e( 35 - 35) = 20.47166 eV 1 --> A + e( 36 - 36) = 21.05748 eV 1 --> A + e( 37 - 37) = 21.18368 eV 1 --> A + e( 38 - 38) = 22.33086 eV 1 --> A + e( 39 - 40) = 22.40310 eV 2 --> 2 A + e( 41 - 41) = 22.43362 eV 1 --> A + e( 42 - 42) = 22.76838 eV 1 --> A + e( 43 - 43) = 23.19550 eV 1 --> A + e( 44 - 44) = 23.88215 eV 1 --> A + e( 45 - 46) = 23.99130 eV 2 --> 2 A + e( 47 - 48) = 24.19740 eV 2 --> 2 A + e( 49 - 50) = 24.60453 eV 2 --> 2 A + e( 51 - 52) = 24.88268 eV 2 --> 2 A + e( 53 - 53) = 25.25250 eV 1 --> A + e( 54 - 54) = 25.31788 eV 1 --> A + e( 55 - 55) = 25.84425 eV 1 --> A + e( 56 - 56) = 26.25154 eV 1 --> A + e( 57 - 58) = 26.48874 eV 2 --> 2 A + e( 59 - 59) = 26.68676 eV 1 --> A + e( 60 - 61) = 27.35708 eV 2 --> 2 A + e( 62 - 62) = 27.73442 eV 1 --> A + e( 63 - 63) = 27.78659 eV 1 --> A + e( 64 - 64) = 27.79401 eV 1 --> A + e( 65 - 65) = 30.50841 eV 1 --> A + e( 66 - 67) = 32.15192 eV 2 --> 2 A + e( 68 - 68) = 32.65952 eV 1 --> A + e( 69 - 69) = 33.72823 eV 1 --> A + e( 70 - 71) = 34.06088 eV 2 --> 2 A + e( 72 - 72) = 34.47073 eV 1 --> A + e( 73 - 73) = 34.57717 eV 1 --> A + e( 74 - 74) = 34.78891 eV 1 --> A + e( 75 - 76) = 35.24546 eV 2 --> 2 A + e( 77 - 77) = 35.73549 eV 1 --> A + e( 78 - 78) = 36.39004 eV 1 --> A + e( 79 - 80) = 36.44515 eV 2 --> 2 A + e( 81 - 81) = 37.51629 eV 1 --> A + e( 82 - 82) = 38.64414 eV 1 --> A + e( 83 - 83) = 39.38640 eV 1 --> A + e( 84 - 84) = 39.69014 eV 1 --> A + e( 85 - 86) = 40.56569 eV 2 --> 2 A + e( 87 - 88) = 41.09454 eV 2 --> 2 A + e( 89 - 90) = 44.18799 eV 2 --> 2 A + e( 91 - 92) = 45.49407 eV 2 --> 2 A + e( 93 - 93) = 46.30807 eV 1 --> A + e( 94 - 94) = 46.41173 eV 1 --> A + e( 95 - 95) = 46.46747 eV 1 --> A + e( 96 - 96) = 46.85628 eV 1 --> A + e( 97 - 97) = 46.98712 eV 1 --> A + e( 98 - 98) = 48.51969 eV 1 --> A + e( 99 -100) = 48.71544 eV 2 --> 2 A + e(101 -101) = 50.99302 eV 1 --> A + e(102 -102) = 52.42907 eV 1 --> A + e(103 -104) = 53.31498 eV 2 --> 2 A + e(105 -105) = 53.47850 eV 1 --> A + e(106 -107) = 53.48066 eV 2 --> 2 A + e(108 -108) = 53.69121 eV 1 --> A + e(109 -110) = 53.70431 eV 2 --> 2 A + e(111 -111) = 54.39085 eV 1 --> A + e(112 -112) = 54.54608 eV 1 --> A + e(113 -113) = 54.91187 eV 1 --> A + e(114 -115) = 55.29275 eV 2 --> 2 A + e(116 -117) = 55.45412 eV 2 --> 2 A + e(118 -118) = 55.51262 eV 1 --> A + e(119 -119) = 56.00956 eV 1 --> A + e(120 -120) = 57.67826 eV 1 --> A + e(121 -121) = 57.68489 eV 1 --> A + e(122 -122) = 57.97803 eV 1 --> A + e(123 -123) = 58.04726 eV 1 --> A + e(124 -125) = 58.09455 eV 2 --> 2 A + e(126 -126) = 58.37085 eV 1 --> A + e(127 -128) = 58.54898 eV 2 --> 2 A + e(129 -129) = 58.65664 eV 1 --> A + e(130 -131) = 60.07054 eV 2 --> 2 A + e(132 -132) = 60.76722 eV 1 --> A + e(133 -133) = 62.77885 eV 1 --> A + e(134 -135) = 63.65986 eV 2 --> 2 A + e(136 -136) = 64.42661 eV 1 --> A + e(137 -138) = 64.72251 eV 2 --> 2 A + e(139 -140) = 65.46180 eV 2 --> 2 A + e(141 -141) = 65.93773 eV 1 --> A + e(142 -142) = 66.83202 eV 1 --> A + e(143 -144) = 67.27055 eV 2 --> 2 A + e(145 -145) = 67.42864 eV 1 --> A + e(146 -147) = 67.93366 eV 2 --> 2 A + e(148 -148) = 67.93872 eV 1 --> A + e(149 -149) = 68.26130 eV 1 --> A + e(150 -150) = 68.27428 eV 1 --> A + e(151 -152) = 68.45233 eV 2 --> 2 A + e(153 -153) = 69.02823 eV 1 --> A + e(154 -154) = 69.76145 eV 1 --> A + e(155 -155) = 70.13296 eV 1 --> A + e(156 -156) = 70.48113 eV 1 --> A + e(157 -157) = 71.13515 eV 1 --> A + e(158 -158) = 71.18977 eV 1 --> A + e(159 -159) = 71.25738 eV 1 --> A + e(160 -160) = 71.54380 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32917, 0.42083, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.51731 eV 1 --> A + e( 2 - 3) = -5.51355 eV 2 --> 2 A + e( 4 - 4) = -4.11947 eV 1 --> A + e( 5 - 5) = -2.57428 eV 1 --> A + e( 6 - 6) = -1.37706 eV 1 --> A + e( 7 - 8) = -0.32083 eV 2 --> 2 A + e( 9 - 10) = 2.16207 eV 2 --> 2 A + e( 11 - 11) = 2.92295 eV 1 --> A + e( 12 - 12) = 4.00973 eV 1 --> A + e( 13 - 13) = 4.31097 eV 1 --> A + e( 14 - 15) = 4.82262 eV 2 --> 2 A + e( 16 - 16) = 5.33301 eV 1 --> A + e( 17 - 17) = 5.44796 eV 1 --> A + e( 18 - 18) = 6.61068 eV 1 --> A + e( 19 - 19) = 6.87145 eV 1 --> A + e( 20 - 21) = 7.01114 eV 2 --> 2 A + e( 22 - 23) = 7.05698 eV 2 --> 2 A + e( 24 - 24) = 7.82710 eV 1 --> A + e( 25 - 25) = 8.73887 eV 1 --> A + e( 26 - 26) = 8.89849 eV 1 --> A + e( 27 - 28) = 8.98634 eV 2 --> 2 A + e( 29 - 29) = 9.72406 eV 1 --> A + e( 30 - 31) = 10.10193 eV 2 --> 2 A + e( 32 - 32) = 11.46666 eV 1 --> A + e( 33 - 34) = 19.07299 eV 2 --> 2 A + e( 35 - 35) = 20.42526 eV 1 --> A + e( 36 - 36) = 21.12233 eV 1 --> A + e( 37 - 37) = 21.23883 eV 1 --> A + e( 38 - 38) = 22.29119 eV 1 --> A + e( 39 - 40) = 22.43410 eV 2 --> 2 A + e( 41 - 41) = 22.46827 eV 1 --> A + e( 42 - 42) = 22.69137 eV 1 --> A + e( 43 - 43) = 23.16906 eV 1 --> A + e( 44 - 44) = 23.82767 eV 1 --> A + e( 45 - 46) = 23.96752 eV 2 --> 2 A + e( 47 - 48) = 24.23217 eV 2 --> 2 A + e( 49 - 50) = 24.58835 eV 2 --> 2 A + e( 51 - 52) = 24.86351 eV 2 --> 2 A + e( 53 - 53) = 25.26801 eV 1 --> A + e( 54 - 54) = 25.36046 eV 1 --> A + e( 55 - 55) = 25.81210 eV 1 --> A + e( 56 - 56) = 26.32053 eV 1 --> A + e( 57 - 58) = 26.50983 eV 2 --> 2 A + e( 59 - 59) = 26.74478 eV 1 --> A + e( 60 - 61) = 27.31718 eV 2 --> 2 A + e( 62 - 62) = 27.72382 eV 1 --> A + e( 63 - 63) = 27.73475 eV 1 --> A + e( 64 - 64) = 27.84070 eV 1 --> A + e( 65 - 65) = 30.46941 eV 1 --> A + e( 66 - 67) = 32.17590 eV 2 --> 2 A + e( 68 - 68) = 32.74892 eV 1 --> A + e( 69 - 69) = 33.70599 eV 1 --> A + e( 70 - 71) = 34.05827 eV 2 --> 2 A + e( 72 - 72) = 34.41876 eV 1 --> A + e( 73 - 73) = 34.56364 eV 1 --> A + e( 74 - 74) = 34.82660 eV 1 --> A + e( 75 - 76) = 35.25307 eV 2 --> 2 A + e( 77 - 77) = 35.69582 eV 1 --> A + e( 78 - 78) = 36.38652 eV 1 --> A + e( 79 - 80) = 36.44683 eV 2 --> 2 A + e( 81 - 81) = 37.46147 eV 1 --> A + e( 82 - 82) = 38.59938 eV 1 --> A + e( 83 - 83) = 39.39988 eV 1 --> A + e( 84 - 84) = 39.67851 eV 1 --> A + e( 85 - 86) = 40.64715 eV 2 --> 2 A + e( 87 - 88) = 41.14850 eV 2 --> 2 A + e( 89 - 90) = 44.07011 eV 2 --> 2 A + e( 91 - 92) = 45.44120 eV 2 --> 2 A + e( 93 - 93) = 46.29534 eV 1 --> A + e( 94 - 94) = 46.40218 eV 1 --> A + e( 95 - 95) = 46.48251 eV 1 --> A + e( 96 - 96) = 46.87390 eV 1 --> A + e( 97 - 97) = 46.96993 eV 1 --> A + e( 98 - 98) = 48.62482 eV 1 --> A + e( 99 -100) = 48.81360 eV 2 --> 2 A + e(101 -101) = 50.89711 eV 1 --> A + e(102 -102) = 52.42543 eV 1 --> A + e(103 -104) = 53.30772 eV 2 --> 2 A + e(105 -106) = 53.36996 eV 2 --> 2 A + e(107 -107) = 53.53604 eV 1 --> A + e(108 -108) = 53.70432 eV 1 --> A + e(109 -110) = 53.74790 eV 2 --> 2 A + e(111 -111) = 54.36541 eV 1 --> A + e(112 -112) = 54.54840 eV 1 --> A + e(113 -113) = 54.87742 eV 1 --> A + e(114 -115) = 55.29510 eV 2 --> 2 A + e(116 -116) = 55.43147 eV 1 --> A + e(117 -118) = 55.47129 eV 2 --> 2 A + e(119 -119) = 56.04662 eV 1 --> A + e(120 -120) = 57.66051 eV 1 --> A + e(121 -121) = 57.66753 eV 1 --> A + e(122 -122) = 57.99033 eV 1 --> A + e(123 -123) = 58.05328 eV 1 --> A + e(124 -125) = 58.12128 eV 2 --> 2 A + e(126 -126) = 58.40923 eV 1 --> A + e(127 -128) = 58.55744 eV 2 --> 2 A + e(129 -129) = 58.63697 eV 1 --> A + e(130 -131) = 60.11240 eV 2 --> 2 A + e(132 -132) = 61.00966 eV 1 --> A + e(133 -133) = 62.67975 eV 1 --> A + e(134 -135) = 63.56187 eV 2 --> 2 A + e(136 -136) = 64.35754 eV 1 --> A + e(137 -138) = 64.71197 eV 2 --> 2 A + e(139 -140) = 65.41035 eV 2 --> 2 A + e(141 -141) = 65.79481 eV 1 --> A + e(142 -142) = 66.87281 eV 1 --> A + e(143 -144) = 67.30692 eV 2 --> 2 A + e(145 -145) = 67.47070 eV 1 --> A + e(146 -147) = 67.91028 eV 2 --> 2 A + e(148 -148) = 67.91522 eV 1 --> A + e(149 -149) = 68.29055 eV 1 --> A + e(150 -150) = 68.39799 eV 1 --> A + e(151 -152) = 68.44025 eV 2 --> 2 A + e(153 -153) = 69.01231 eV 1 --> A + e(154 -154) = 69.89985 eV 1 --> A + e(155 -155) = 70.22783 eV 1 --> A + e(156 -156) = 70.53893 eV 1 --> A + e(157 -157) = 71.08138 eV 1 --> A + e(158 -158) = 71.20461 eV 1 --> A + e(159 -159) = 71.28722 eV 1 --> A + e(160 -160) = 71.55934 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33333, 0.41667, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.52390 eV 1 --> A + e( 2 - 3) = -5.52004 eV 2 --> 2 A + e( 4 - 4) = -4.05362 eV 1 --> A + e( 5 - 5) = -2.64823 eV 1 --> A + e( 6 - 6) = -1.38326 eV 1 --> A + e( 7 - 8) = -0.28689 eV 2 --> 2 A + e( 9 - 10) = 2.12336 eV 2 --> 2 A + e( 11 - 11) = 2.92127 eV 1 --> A + e( 12 - 12) = 4.07001 eV 1 --> A + e( 13 - 13) = 4.30564 eV 1 --> A + e( 14 - 15) = 4.84568 eV 2 --> 2 A + e( 16 - 16) = 5.37756 eV 1 --> A + e( 17 - 17) = 5.38492 eV 1 --> A + e( 18 - 18) = 6.54732 eV 1 --> A + e( 19 - 19) = 6.87114 eV 1 --> A + e( 20 - 21) = 6.97753 eV 2 --> 2 A + e( 22 - 23) = 7.05627 eV 2 --> 2 A + e( 24 - 24) = 7.82546 eV 1 --> A + e( 25 - 25) = 8.78394 eV 1 --> A + e( 26 - 26) = 8.93011 eV 1 --> A + e( 27 - 28) = 9.04413 eV 2 --> 2 A + e( 29 - 29) = 9.68045 eV 1 --> A + e( 30 - 31) = 10.07260 eV 2 --> 2 A + e( 32 - 32) = 11.49672 eV 1 --> A + e( 33 - 34) = 19.04295 eV 2 --> 2 A + e( 35 - 35) = 20.38259 eV 1 --> A + e( 36 - 36) = 21.18781 eV 1 --> A + e( 37 - 37) = 21.29151 eV 1 --> A + e( 38 - 38) = 22.25470 eV 1 --> A + e( 39 - 40) = 22.46337 eV 2 --> 2 A + e( 41 - 41) = 22.50283 eV 1 --> A + e( 42 - 42) = 22.61478 eV 1 --> A + e( 43 - 43) = 23.14188 eV 1 --> A + e( 44 - 44) = 23.77672 eV 1 --> A + e( 45 - 46) = 23.94407 eV 2 --> 2 A + e( 47 - 48) = 24.26717 eV 2 --> 2 A + e( 49 - 50) = 24.57381 eV 2 --> 2 A + e( 51 - 52) = 24.84431 eV 2 --> 2 A + e( 53 - 53) = 25.28451 eV 1 --> A + e( 54 - 54) = 25.40142 eV 1 --> A + e( 55 - 55) = 25.78048 eV 1 --> A + e( 56 - 56) = 26.38945 eV 1 --> A + e( 57 - 58) = 26.53353 eV 2 --> 2 A + e( 59 - 59) = 26.79872 eV 1 --> A + e( 60 - 61) = 27.27652 eV 2 --> 2 A + e( 62 - 62) = 27.68080 eV 1 --> A + e( 63 - 63) = 27.71381 eV 1 --> A + e( 64 - 64) = 27.88474 eV 1 --> A + e( 65 - 65) = 30.43346 eV 1 --> A + e( 66 - 67) = 32.19809 eV 2 --> 2 A + e( 68 - 68) = 32.83852 eV 1 --> A + e( 69 - 69) = 33.68482 eV 1 --> A + e( 70 - 71) = 34.05589 eV 2 --> 2 A + e( 72 - 72) = 34.36430 eV 1 --> A + e( 73 - 73) = 34.55132 eV 1 --> A + e( 74 - 74) = 34.86449 eV 1 --> A + e( 75 - 76) = 35.26005 eV 2 --> 2 A + e( 77 - 77) = 35.65598 eV 1 --> A + e( 78 - 78) = 36.38288 eV 1 --> A + e( 79 - 80) = 36.44892 eV 2 --> 2 A + e( 81 - 81) = 37.41137 eV 1 --> A + e( 82 - 82) = 38.55850 eV 1 --> A + e( 83 - 83) = 39.41345 eV 1 --> A + e( 84 - 84) = 39.66692 eV 1 --> A + e( 85 - 86) = 40.72724 eV 2 --> 2 A + e( 87 - 88) = 41.19962 eV 2 --> 2 A + e( 89 - 90) = 43.95681 eV 2 --> 2 A + e( 91 - 92) = 45.39073 eV 2 --> 2 A + e( 93 - 93) = 46.28384 eV 1 --> A + e( 94 - 94) = 46.39349 eV 1 --> A + e( 95 - 95) = 46.49858 eV 1 --> A + e( 96 - 96) = 46.89021 eV 1 --> A + e( 97 - 97) = 46.95084 eV 1 --> A + e( 98 - 98) = 48.73028 eV 1 --> A + e( 99 -100) = 48.90820 eV 2 --> 2 A + e(101 -101) = 50.80031 eV 1 --> A + e(102 -102) = 52.42237 eV 1 --> A + e(103 -104) = 53.26107 eV 2 --> 2 A + e(105 -106) = 53.30342 eV 2 --> 2 A + e(107 -107) = 53.59676 eV 1 --> A + e(108 -108) = 53.71645 eV 1 --> A + e(109 -110) = 53.78756 eV 2 --> 2 A + e(111 -111) = 54.34295 eV 1 --> A + e(112 -112) = 54.55356 eV 1 --> A + e(113 -113) = 54.83961 eV 1 --> A + e(114 -115) = 55.29847 eV 2 --> 2 A + e(116 -116) = 55.35385 eV 1 --> A + e(117 -118) = 55.48864 eV 2 --> 2 A + e(119 -119) = 56.08064 eV 1 --> A + e(120 -120) = 57.64456 eV 1 --> A + e(121 -121) = 57.65155 eV 1 --> A + e(122 -122) = 57.93669 eV 1 --> A + e(123 -123) = 58.12593 eV 1 --> A + e(124 -125) = 58.14603 eV 2 --> 2 A + e(126 -126) = 58.44577 eV 1 --> A + e(127 -128) = 58.56503 eV 2 --> 2 A + e(129 -129) = 58.61921 eV 1 --> A + e(130 -131) = 60.15205 eV 2 --> 2 A + e(132 -132) = 61.25177 eV 1 --> A + e(133 -133) = 62.58631 eV 1 --> A + e(134 -135) = 63.46803 eV 2 --> 2 A + e(136 -136) = 64.29368 eV 1 --> A + e(137 -138) = 64.70249 eV 2 --> 2 A + e(139 -140) = 65.36302 eV 2 --> 2 A + e(141 -141) = 65.63887 eV 1 --> A + e(142 -142) = 66.91079 eV 1 --> A + e(143 -144) = 67.34142 eV 2 --> 2 A + e(145 -145) = 67.50711 eV 1 --> A + e(146 -147) = 67.88881 eV 2 --> 2 A + e(148 -148) = 67.89283 eV 1 --> A + e(149 -149) = 68.31878 eV 1 --> A + e(150 -151) = 68.42990 eV 2 --> 2 A + e(152 -152) = 68.51172 eV 1 --> A + e(153 -153) = 69.00152 eV 1 --> A + e(154 -154) = 70.04744 eV 1 --> A + e(155 -155) = 70.31991 eV 1 --> A + e(156 -156) = 70.59178 eV 1 --> A + e(157 -157) = 71.03201 eV 1 --> A + e(158 -158) = 71.15664 eV 1 --> A + e(159 -159) = 71.38060 eV 1 --> A + e(160 -160) = 71.57287 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33750, 0.41250, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.52986 eV 1 --> A + e( 2 - 3) = -5.52591 eV 2 --> 2 A + e( 4 - 4) = -3.98729 eV 1 --> A + e( 5 - 5) = -2.72192 eV 1 --> A + e( 6 - 6) = -1.38888 eV 1 --> A + e( 7 - 8) = -0.25509 eV 2 --> 2 A + e( 9 - 10) = 2.08710 eV 2 --> 2 A + e( 11 - 11) = 2.91973 eV 1 --> A + e( 12 - 12) = 4.13079 eV 1 --> A + e( 13 - 13) = 4.30080 eV 1 --> A + e( 14 - 15) = 4.86752 eV 2 --> 2 A + e( 16 - 16) = 5.30762 eV 1 --> A + e( 17 - 17) = 5.43751 eV 1 --> A + e( 18 - 18) = 6.48439 eV 1 --> A + e( 19 - 19) = 6.87084 eV 1 --> A + e( 20 - 21) = 6.94630 eV 2 --> 2 A + e( 22 - 23) = 7.05549 eV 2 --> 2 A + e( 24 - 24) = 7.82397 eV 1 --> A + e( 25 - 25) = 8.82906 eV 1 --> A + e( 26 - 26) = 8.95898 eV 1 --> A + e( 27 - 28) = 9.10017 eV 2 --> 2 A + e( 29 - 29) = 9.63666 eV 1 --> A + e( 30 - 31) = 10.04266 eV 2 --> 2 A + e( 32 - 32) = 11.52413 eV 1 --> A + e( 33 - 34) = 19.01550 eV 2 --> 2 A + e( 35 - 35) = 20.34371 eV 1 --> A + e( 36 - 36) = 21.25389 eV 1 --> A + e( 37 - 37) = 21.34126 eV 1 --> A + e( 38 - 38) = 22.22145 eV 1 --> A + e( 39 - 40) = 22.49115 eV 2 --> 2 A + e( 41 - 41) = 22.53730 eV 1 --> A + e( 42 - 42) = 22.53863 eV 1 --> A + e( 43 - 43) = 23.11400 eV 1 --> A + e( 44 - 44) = 23.72855 eV 1 --> A + e( 45 - 46) = 23.92125 eV 2 --> 2 A + e( 47 - 48) = 24.30136 eV 2 --> 2 A + e( 49 - 50) = 24.56094 eV 2 --> 2 A + e( 51 - 52) = 24.82418 eV 2 --> 2 A + e( 53 - 53) = 25.30196 eV 1 --> A + e( 54 - 54) = 25.43925 eV 1 --> A + e( 55 - 55) = 25.74943 eV 1 --> A + e( 56 - 56) = 26.45828 eV 1 --> A + e( 57 - 58) = 26.55878 eV 2 --> 2 A + e( 59 - 59) = 26.84832 eV 1 --> A + e( 60 - 61) = 27.23606 eV 2 --> 2 A + e( 62 - 62) = 27.62497 eV 1 --> A + e( 63 - 63) = 27.70439 eV 1 --> A + e( 64 - 64) = 27.92506 eV 1 --> A + e( 65 - 65) = 30.40052 eV 1 --> A + e( 66 - 67) = 32.21840 eV 2 --> 2 A + e( 68 - 68) = 32.92803 eV 1 --> A + e( 69 - 69) = 33.66491 eV 1 --> A + e( 70 - 71) = 34.05374 eV 2 --> 2 A + e( 72 - 72) = 34.30736 eV 1 --> A + e( 73 - 73) = 34.54014 eV 1 --> A + e( 74 - 74) = 34.90259 eV 1 --> A + e( 75 - 76) = 35.26635 eV 2 --> 2 A + e( 77 - 77) = 35.61599 eV 1 --> A + e( 78 - 78) = 36.37916 eV 1 --> A + e( 79 - 80) = 36.45077 eV 2 --> 2 A + e( 81 - 81) = 37.36600 eV 1 --> A + e( 82 - 82) = 38.52144 eV 1 --> A + e( 83 - 83) = 39.42705 eV 1 --> A + e( 84 - 84) = 39.65535 eV 1 --> A + e( 85 - 86) = 40.80530 eV 2 --> 2 A + e( 87 - 88) = 41.24759 eV 2 --> 2 A + e( 89 - 90) = 43.84871 eV 2 --> 2 A + e( 91 - 92) = 45.34307 eV 2 --> 2 A + e( 93 - 93) = 46.27343 eV 1 --> A + e( 94 - 94) = 46.38565 eV 1 --> A + e( 95 - 95) = 46.51568 eV 1 --> A + e( 96 - 96) = 46.90507 eV 1 --> A + e( 97 - 97) = 46.93012 eV 1 --> A + e( 98 - 98) = 48.83600 eV 1 --> A + e( 99 -100) = 48.99829 eV 2 --> 2 A + e(101 -101) = 50.70263 eV 1 --> A + e(102 -102) = 52.41968 eV 1 --> A + e(103 -104) = 53.16027 eV 2 --> 2 A + e(105 -106) = 53.29658 eV 2 --> 2 A + e(107 -107) = 53.66026 eV 1 --> A + e(108 -108) = 53.72756 eV 1 --> A + e(109 -110) = 53.82317 eV 2 --> 2 A + e(111 -111) = 54.32256 eV 1 --> A + e(112 -112) = 54.56165 eV 1 --> A + e(113 -113) = 54.79836 eV 1 --> A + e(114 -114) = 55.27983 eV 1 --> A + e(115 -116) = 55.30236 eV 2 --> 2 A + e(117 -118) = 55.50597 eV 2 --> 2 A + e(119 -119) = 56.11157 eV 1 --> A + e(120 -120) = 57.63054 eV 1 --> A + e(121 -121) = 57.63697 eV 1 --> A + e(122 -122) = 57.88659 eV 1 --> A + e(123 -124) = 58.16857 eV 2 --> 2 A + e(125 -125) = 58.19467 eV 1 --> A + e(126 -126) = 58.47965 eV 1 --> A + e(127 -128) = 58.57180 eV 2 --> 2 A + e(129 -129) = 58.60305 eV 1 --> A + e(130 -131) = 60.19003 eV 2 --> 2 A + e(132 -132) = 61.49343 eV 1 --> A + e(133 -133) = 62.49883 eV 1 --> A + e(134 -135) = 63.37942 eV 2 --> 2 A + e(136 -136) = 64.23499 eV 1 --> A + e(137 -138) = 64.69393 eV 2 --> 2 A + e(139 -140) = 65.31995 eV 2 --> 2 A + e(141 -141) = 65.47117 eV 1 --> A + e(142 -142) = 66.94532 eV 1 --> A + e(143 -144) = 67.37373 eV 2 --> 2 A + e(145 -145) = 67.53872 eV 1 --> A + e(146 -147) = 67.86923 eV 2 --> 2 A + e(148 -148) = 67.87151 eV 1 --> A + e(149 -149) = 68.34451 eV 1 --> A + e(150 -151) = 68.42116 eV 2 --> 2 A + e(152 -152) = 68.61477 eV 1 --> A + e(153 -153) = 68.99602 eV 1 --> A + e(154 -154) = 70.20326 eV 1 --> A + e(155 -155) = 70.40734 eV 1 --> A + e(156 -156) = 70.63954 eV 1 --> A + e(157 -157) = 70.98709 eV 1 --> A + e(158 -158) = 71.11366 eV 1 --> A + e(159 -159) = 71.46929 eV 1 --> A + e(160 -160) = 71.58449 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.34167, 0.40833, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.53519 eV 1 --> A + e( 2 - 3) = -5.53117 eV 2 --> 2 A + e( 4 - 4) = -3.92050 eV 1 --> A + e( 5 - 5) = -2.79532 eV 1 --> A + e( 6 - 6) = -1.39390 eV 1 --> A + e( 7 - 8) = -0.22565 eV 2 --> 2 A + e( 9 - 10) = 2.05365 eV 2 --> 2 A + e( 11 - 11) = 2.91833 eV 1 --> A + e( 12 - 12) = 4.19208 eV 1 --> A + e( 13 - 13) = 4.29648 eV 1 --> A + e( 14 - 15) = 4.88790 eV 2 --> 2 A + e( 16 - 16) = 5.23814 eV 1 --> A + e( 17 - 17) = 5.49118 eV 1 --> A + e( 18 - 18) = 6.42188 eV 1 --> A + e( 19 - 19) = 6.87073 eV 1 --> A + e( 20 - 21) = 6.91752 eV 2 --> 2 A + e( 22 - 23) = 7.05485 eV 2 --> 2 A + e( 24 - 24) = 7.82287 eV 1 --> A + e( 25 - 25) = 8.87451 eV 1 --> A + e( 26 - 26) = 8.98503 eV 1 --> A + e( 27 - 28) = 9.15464 eV 2 --> 2 A + e( 29 - 29) = 9.59268 eV 1 --> A + e( 30 - 31) = 10.01231 eV 2 --> 2 A + e( 32 - 32) = 11.55048 eV 1 --> A + e( 33 - 34) = 18.99078 eV 2 --> 2 A + e( 35 - 35) = 20.30870 eV 1 --> A + e( 36 - 36) = 21.32058 eV 1 --> A + e( 37 - 37) = 21.38771 eV 1 --> A + e( 38 - 38) = 22.19182 eV 1 --> A + e( 39 - 39) = 22.46309 eV 1 --> A + e( 40 - 41) = 22.51729 eV 2 --> 2 A + e( 42 - 42) = 22.57203 eV 1 --> A + e( 43 - 43) = 23.08547 eV 1 --> A + e( 44 - 44) = 23.68406 eV 1 --> A + e( 45 - 46) = 23.89887 eV 2 --> 2 A + e( 47 - 48) = 24.33458 eV 2 --> 2 A + e( 49 - 50) = 24.55000 eV 2 --> 2 A + e( 51 - 52) = 24.80408 eV 2 --> 2 A + e( 53 - 53) = 25.32032 eV 1 --> A + e( 54 - 54) = 25.47377 eV 1 --> A + e( 55 - 55) = 25.71970 eV 1 --> A + e( 56 - 56) = 26.52698 eV 1 --> A + e( 57 - 58) = 26.58559 eV 2 --> 2 A + e( 59 - 59) = 26.89337 eV 1 --> A + e( 60 - 61) = 27.19594 eV 2 --> 2 A + e( 62 - 62) = 27.56893 eV 1 --> A + e( 63 - 63) = 27.69565 eV 1 --> A + e( 64 - 64) = 27.96151 eV 1 --> A + e( 65 - 65) = 30.37070 eV 1 --> A + e( 66 - 67) = 32.23634 eV 2 --> 2 A + e( 68 - 68) = 33.01718 eV 1 --> A + e( 69 - 69) = 33.64650 eV 1 --> A + e( 70 - 71) = 34.05182 eV 2 --> 2 A + e( 72 - 72) = 34.24798 eV 1 --> A + e( 73 - 73) = 34.53015 eV 1 --> A + e( 74 - 74) = 34.94090 eV 1 --> A + e( 75 - 76) = 35.27202 eV 2 --> 2 A + e( 77 - 77) = 35.57672 eV 1 --> A + e( 78 - 78) = 36.37548 eV 1 --> A + e( 79 - 80) = 36.45315 eV 2 --> 2 A + e( 81 - 81) = 37.32539 eV 1 --> A + e( 82 - 82) = 38.48823 eV 1 --> A + e( 83 - 83) = 39.44067 eV 1 --> A + e( 84 - 84) = 39.64422 eV 1 --> A + e( 85 - 86) = 40.88053 eV 2 --> 2 A + e( 87 - 88) = 41.29242 eV 2 --> 2 A + e( 89 - 90) = 43.74664 eV 2 --> 2 A + e( 91 - 92) = 45.29867 eV 2 --> 2 A + e( 93 - 93) = 46.26416 eV 1 --> A + e( 94 - 94) = 46.37869 eV 1 --> A + e( 95 - 95) = 46.53403 eV 1 --> A + e( 96 - 96) = 46.90804 eV 1 --> A + e( 97 - 97) = 46.91844 eV 1 --> A + e( 98 - 98) = 48.94191 eV 1 --> A + e( 99 -100) = 49.08327 eV 2 --> 2 A + e(101 -101) = 50.60408 eV 1 --> A + e(102 -102) = 52.41733 eV 1 --> A + e(103 -104) = 53.06490 eV 2 --> 2 A + e(105 -106) = 53.29095 eV 2 --> 2 A + e(107 -107) = 53.72610 eV 1 --> A + e(108 -108) = 53.73762 eV 1 --> A + e(109 -110) = 53.85483 eV 2 --> 2 A + e(111 -111) = 54.30425 eV 1 --> A + e(112 -112) = 54.57273 eV 1 --> A + e(113 -113) = 54.75367 eV 1 --> A + e(114 -114) = 55.20977 eV 1 --> A + e(115 -116) = 55.30648 eV 2 --> 2 A + e(117 -118) = 55.52293 eV 2 --> 2 A + e(119 -119) = 56.13937 eV 1 --> A + e(120 -120) = 57.61859 eV 1 --> A + e(121 -121) = 57.62384 eV 1 --> A + e(122 -122) = 57.84025 eV 1 --> A + e(123 -124) = 58.18846 eV 2 --> 2 A + e(125 -125) = 58.26019 eV 1 --> A + e(126 -126) = 58.51065 eV 1 --> A + e(127 -128) = 58.57778 eV 2 --> 2 A + e(129 -129) = 58.58853 eV 1 --> A + e(130 -131) = 60.22595 eV 2 --> 2 A + e(132 -132) = 61.73449 eV 1 --> A + e(133 -133) = 62.41794 eV 1 --> A + e(134 -135) = 63.29682 eV 2 --> 2 A + e(136 -136) = 64.18172 eV 1 --> A + e(137 -138) = 64.68631 eV 2 --> 2 A + e(139 -140) = 65.28107 eV 2 --> 2 A + e(141 -141) = 65.29366 eV 1 --> A + e(142 -142) = 66.97636 eV 1 --> A + e(143 -144) = 67.40401 eV 2 --> 2 A + e(145 -145) = 67.56709 eV 1 --> A + e(146 -146) = 67.85119 eV 1 --> A + e(147 -148) = 67.85165 eV 2 --> 2 A + e(149 -149) = 68.36767 eV 1 --> A + e(150 -151) = 68.41305 eV 2 --> 2 A + e(152 -152) = 68.70651 eV 1 --> A + e(153 -153) = 68.99544 eV 1 --> A + e(154 -154) = 70.36712 eV 1 --> A + e(155 -155) = 70.48891 eV 1 --> A + e(156 -156) = 70.68229 eV 1 --> A + e(157 -157) = 70.94674 eV 1 --> A + e(158 -158) = 71.07571 eV 1 --> A + e(159 -159) = 71.55259 eV 1 --> A + e(160 -160) = 71.59383 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.34583, 0.40417, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.53989 eV 1 --> A + e( 2 - 3) = -5.53581 eV 2 --> 2 A + e( 4 - 4) = -3.85325 eV 1 --> A + e( 5 - 5) = -2.86842 eV 1 --> A + e( 6 - 6) = -1.39833 eV 1 --> A + e( 7 - 8) = -0.19888 eV 2 --> 2 A + e( 9 - 10) = 2.02314 eV 2 --> 2 A + e( 11 - 11) = 2.91708 eV 1 --> A + e( 12 - 12) = 4.25387 eV 1 --> A + e( 13 - 13) = 4.29266 eV 1 --> A + e( 14 - 15) = 4.90656 eV 2 --> 2 A + e( 16 - 16) = 5.16912 eV 1 --> A + e( 17 - 17) = 5.54510 eV 1 --> A + e( 18 - 18) = 6.35983 eV 1 --> A + e( 19 - 19) = 6.87047 eV 1 --> A + e( 20 - 21) = 6.89163 eV 2 --> 2 A + e( 22 - 23) = 7.05407 eV 2 --> 2 A + e( 24 - 24) = 7.82167 eV 1 --> A + e( 25 - 25) = 8.91969 eV 1 --> A + e( 26 - 26) = 9.00819 eV 1 --> A + e( 27 - 28) = 9.20626 eV 2 --> 2 A + e( 29 - 29) = 9.54855 eV 1 --> A + e( 30 - 31) = 9.98172 eV 2 --> 2 A + e( 32 - 32) = 11.57243 eV 1 --> A + e( 33 - 34) = 18.96875 eV 2 --> 2 A + e( 35 - 35) = 20.27763 eV 1 --> A + e( 36 - 36) = 21.38787 eV 1 --> A + e( 37 - 37) = 21.43034 eV 1 --> A + e( 38 - 38) = 22.16522 eV 1 --> A + e( 39 - 39) = 22.38785 eV 1 --> A + e( 40 - 41) = 22.54130 eV 2 --> 2 A + e( 42 - 42) = 22.60625 eV 1 --> A + e( 43 - 43) = 23.05634 eV 1 --> A + e( 44 - 44) = 23.64272 eV 1 --> A + e( 45 - 46) = 23.87839 eV 2 --> 2 A + e( 47 - 48) = 24.36654 eV 2 --> 2 A + e( 49 - 50) = 24.54094 eV 2 --> 2 A + e( 51 - 52) = 24.78219 eV 2 --> 2 A + e( 53 - 53) = 25.33957 eV 1 --> A + e( 54 - 54) = 25.50477 eV 1 --> A + e( 55 - 55) = 25.68978 eV 1 --> A + e( 56 - 56) = 26.59552 eV 1 --> A + e( 57 - 58) = 26.61335 eV 2 --> 2 A + e( 59 - 59) = 26.93365 eV 1 --> A + e( 60 - 61) = 27.15634 eV 2 --> 2 A + e( 62 - 62) = 27.50993 eV 1 --> A + e( 63 - 63) = 27.68766 eV 1 --> A + e( 64 - 64) = 27.99399 eV 1 --> A + e( 65 - 65) = 30.34411 eV 1 --> A + e( 66 - 67) = 32.25268 eV 2 --> 2 A + e( 68 - 68) = 33.10573 eV 1 --> A + e( 69 - 69) = 33.62967 eV 1 --> A + e( 70 - 71) = 34.05012 eV 2 --> 2 A + e( 72 - 72) = 34.18616 eV 1 --> A + e( 73 - 73) = 34.52129 eV 1 --> A + e( 74 - 74) = 34.97940 eV 1 --> A + e( 75 - 76) = 35.27700 eV 2 --> 2 A + e( 77 - 77) = 35.53656 eV 1 --> A + e( 78 - 78) = 36.37193 eV 1 --> A + e( 79 - 80) = 36.45455 eV 2 --> 2 A + e( 81 - 81) = 37.28954 eV 1 --> A + e( 82 - 82) = 38.45891 eV 1 --> A + e( 83 - 83) = 39.45425 eV 1 --> A + e( 84 - 84) = 39.63257 eV 1 --> A + e( 85 - 86) = 40.95195 eV 2 --> 2 A + e( 87 - 88) = 41.33279 eV 2 --> 2 A + e( 89 - 90) = 43.65150 eV 2 --> 2 A + e( 91 - 92) = 45.25814 eV 2 --> 2 A + e( 93 - 93) = 46.25592 eV 1 --> A + e( 94 - 94) = 46.37253 eV 1 --> A + e( 95 - 95) = 46.55312 eV 1 --> A + e( 96 - 96) = 46.88486 eV 1 --> A + e( 97 - 97) = 46.93032 eV 1 --> A + e( 98 - 98) = 49.04794 eV 1 --> A + e( 99 -100) = 49.16177 eV 2 --> 2 A + e(101 -101) = 50.50465 eV 1 --> A + e(102 -102) = 52.41531 eV 1 --> A + e(103 -104) = 52.97667 eV 2 --> 2 A + e(105 -106) = 53.28590 eV 2 --> 2 A + e(107 -107) = 53.74658 eV 1 --> A + e(108 -108) = 53.79382 eV 1 --> A + e(109 -110) = 53.88232 eV 2 --> 2 A + e(111 -111) = 54.28804 eV 1 --> A + e(112 -112) = 54.58688 eV 1 --> A + e(113 -113) = 54.70555 eV 1 --> A + e(114 -114) = 55.14304 eV 1 --> A + e(115 -116) = 55.31058 eV 2 --> 2 A + e(117 -118) = 55.53916 eV 2 --> 2 A + e(119 -119) = 56.16400 eV 1 --> A + e(120 -120) = 57.60888 eV 1 --> A + e(121 -121) = 57.61217 eV 1 --> A + e(122 -122) = 57.79782 eV 1 --> A + e(123 -124) = 58.20634 eV 2 --> 2 A + e(125 -125) = 58.31917 eV 1 --> A + e(126 -126) = 58.53858 eV 1 --> A + e(127 -127) = 58.57567 eV 1 --> A + e(128 -129) = 58.58299 eV 2 --> 2 A + e(130 -131) = 60.25950 eV 2 --> 2 A + e(132 -132) = 61.97479 eV 1 --> A + e(133 -133) = 62.34428 eV 1 --> A + e(134 -135) = 63.22111 eV 2 --> 2 A + e(136 -136) = 64.13409 eV 1 --> A + e(137 -138) = 64.67959 eV 2 --> 2 A + e(139 -139) = 65.10624 eV 1 --> A + e(140 -141) = 65.24678 eV 2 --> 2 A + e(142 -142) = 67.00386 eV 1 --> A + e(143 -144) = 67.43084 eV 2 --> 2 A + e(145 -145) = 67.59142 eV 1 --> A + e(146 -146) = 67.83180 eV 1 --> A + e(147 -148) = 67.83599 eV 2 --> 2 A + e(149 -149) = 68.38823 eV 1 --> A + e(150 -151) = 68.40723 eV 2 --> 2 A + e(152 -152) = 68.78650 eV 1 --> A + e(153 -153) = 68.99871 eV 1 --> A + e(154 -154) = 70.53687 eV 1 --> A + e(155 -155) = 70.56370 eV 1 --> A + e(156 -156) = 70.71992 eV 1 --> A + e(157 -157) = 70.91093 eV 1 --> A + e(158 -158) = 71.04264 eV 1 --> A + e(159 -160) = 71.60199 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 0.40000, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.54397 eV 1 --> A + e( 2 - 3) = -5.53983 eV 2 --> 2 A + e( 4 - 4) = -3.78555 eV 1 --> A + e( 5 - 5) = -2.94121 eV 1 --> A + e( 6 - 6) = -1.40217 eV 1 --> A + e( 7 - 8) = -0.17500 eV 2 --> 2 A + e( 9 - 10) = 1.99611 eV 2 --> 2 A + e( 11 - 11) = 2.91598 eV 1 --> A + e( 12 - 12) = 4.28935 eV 1 --> A + e( 13 - 13) = 4.31616 eV 1 --> A + e( 14 - 15) = 4.92330 eV 2 --> 2 A + e( 16 - 16) = 5.10056 eV 1 --> A + e( 17 - 17) = 5.59965 eV 1 --> A + e( 18 - 18) = 6.29823 eV 1 --> A + e( 19 - 20) = 6.86894 eV 2 --> 2 A + e( 21 - 21) = 6.87024 eV 1 --> A + e( 22 - 23) = 7.05333 eV 2 --> 2 A + e( 24 - 24) = 7.82063 eV 1 --> A + e( 25 - 25) = 8.96489 eV 1 --> A + e( 26 - 26) = 9.02839 eV 1 --> A + e( 27 - 28) = 9.25504 eV 2 --> 2 A + e( 29 - 29) = 9.50425 eV 1 --> A + e( 30 - 31) = 9.95133 eV 2 --> 2 A + e( 32 - 32) = 11.59157 eV 1 --> A + e( 33 - 34) = 18.94952 eV 2 --> 2 A + e( 35 - 35) = 20.25057 eV 1 --> A + e( 36 - 36) = 21.45575 eV 1 --> A + e( 37 - 37) = 21.46869 eV 1 --> A + e( 38 - 38) = 22.14206 eV 1 --> A + e( 39 - 39) = 22.31308 eV 1 --> A + e( 40 - 41) = 22.56299 eV 2 --> 2 A + e( 42 - 42) = 22.64031 eV 1 --> A + e( 43 - 43) = 23.02664 eV 1 --> A + e( 44 - 44) = 23.60548 eV 1 --> A + e( 45 - 46) = 23.86022 eV 2 --> 2 A + e( 47 - 48) = 24.39675 eV 2 --> 2 A + e( 49 - 50) = 24.53436 eV 2 --> 2 A + e( 51 - 52) = 24.75947 eV 2 --> 2 A + e( 53 - 53) = 25.35967 eV 1 --> A + e( 54 - 54) = 25.53207 eV 1 --> A + e( 55 - 55) = 25.66044 eV 1 --> A + e( 56 - 57) = 26.64202 eV 2 --> 2 A + e( 58 - 58) = 26.66387 eV 1 --> A + e( 59 - 59) = 26.96898 eV 1 --> A + e( 60 - 61) = 27.11757 eV 2 --> 2 A + e( 62 - 62) = 27.44961 eV 1 --> A + e( 63 - 63) = 27.68052 eV 1 --> A + e( 64 - 64) = 28.02237 eV 1 --> A + e( 65 - 65) = 30.32085 eV 1 --> A + e( 66 - 67) = 32.26738 eV 2 --> 2 A + e( 68 - 68) = 33.19346 eV 1 --> A + e( 69 - 69) = 33.61467 eV 1 --> A + e( 70 - 71) = 34.04866 eV 2 --> 2 A + e( 72 - 72) = 34.12197 eV 1 --> A + e( 73 - 73) = 34.51359 eV 1 --> A + e( 74 - 74) = 35.01809 eV 1 --> A + e( 75 - 76) = 35.28132 eV 2 --> 2 A + e( 77 - 77) = 35.49636 eV 1 --> A + e( 78 - 78) = 36.36861 eV 1 --> A + e( 79 - 80) = 36.45635 eV 2 --> 2 A + e( 81 - 81) = 37.25847 eV 1 --> A + e( 82 - 82) = 38.43350 eV 1 --> A + e( 83 - 83) = 39.46779 eV 1 --> A + e( 84 - 84) = 39.62083 eV 1 --> A + e( 85 - 86) = 41.01842 eV 2 --> 2 A + e( 87 - 88) = 41.36939 eV 2 --> 2 A + e( 89 - 90) = 43.56448 eV 2 --> 2 A + e( 91 - 92) = 45.22199 eV 2 --> 2 A + e( 93 - 93) = 46.24877 eV 1 --> A + e( 94 - 94) = 46.36720 eV 1 --> A + e( 95 - 95) = 46.57318 eV 1 --> A + e( 96 - 96) = 46.86081 eV 1 --> A + e( 97 - 97) = 46.94065 eV 1 --> A + e( 98 - 98) = 49.15401 eV 1 --> A + e( 99 -100) = 49.23302 eV 2 --> 2 A + e(101 -101) = 50.40440 eV 1 --> A + e(102 -102) = 52.41360 eV 1 --> A + e(103 -104) = 52.89677 eV 2 --> 2 A + e(105 -106) = 53.28146 eV 2 --> 2 A + e(107 -107) = 53.75440 eV 1 --> A + e(108 -108) = 53.86300 eV 1 --> A + e(109 -110) = 53.90598 eV 2 --> 2 A + e(111 -111) = 54.27396 eV 1 --> A + e(112 -112) = 54.60417 eV 1 --> A + e(113 -113) = 54.65408 eV 1 --> A + e(114 -114) = 55.08000 eV 1 --> A + e(115 -116) = 55.31447 eV 2 --> 2 A + e(117 -118) = 55.55436 eV 2 --> 2 A + e(119 -119) = 56.18542 eV 1 --> A + e(120 -120) = 57.60157 eV 1 --> A + e(121 -121) = 57.60201 eV 1 --> A + e(122 -122) = 57.75942 eV 1 --> A + e(123 -124) = 58.22183 eV 2 --> 2 A + e(125 -125) = 58.37223 eV 1 --> A + e(126 -126) = 58.56323 eV 1 --> A + e(127 -127) = 58.56448 eV 1 --> A + e(128 -129) = 58.58747 eV 2 --> 2 A + e(130 -131) = 60.29018 eV 2 --> 2 A + e(132 -132) = 62.21416 eV 1 --> A + e(133 -133) = 62.27852 eV 1 --> A + e(134 -135) = 63.15321 eV 2 --> 2 A + e(136 -136) = 64.09232 eV 1 --> A + e(137 -138) = 64.67377 eV 2 --> 2 A + e(139 -139) = 64.91073 eV 1 --> A + e(140 -141) = 65.21718 eV 2 --> 2 A + e(142 -142) = 67.02778 eV 1 --> A + e(143 -144) = 67.45474 eV 2 --> 2 A + e(145 -145) = 67.61314 eV 1 --> A + e(146 -146) = 67.81329 eV 1 --> A + e(147 -148) = 67.82236 eV 2 --> 2 A + e(149 -150) = 68.40321 eV 2 --> 2 A + e(151 -151) = 68.40614 eV 1 --> A + e(152 -152) = 68.85454 eV 1 --> A + e(153 -153) = 69.00496 eV 1 --> A + e(154 -154) = 70.63119 eV 1 --> A + e(155 -155) = 70.71241 eV 1 --> A + e(156 -156) = 70.75250 eV 1 --> A + e(157 -157) = 70.87977 eV 1 --> A + e(158 -158) = 71.01408 eV 1 --> A + e(159 -160) = 71.60867 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35417, 0.39583, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.54742 eV 1 --> A + e( 2 - 3) = -5.54322 eV 2 --> 2 A + e( 4 - 4) = -3.71739 eV 1 --> A + e( 5 - 5) = -3.01346 eV 1 --> A + e( 6 - 6) = -1.40542 eV 1 --> A + e( 7 - 8) = -0.15428 eV 2 --> 2 A + e( 9 - 10) = 1.97254 eV 2 --> 2 A + e( 11 - 11) = 2.91505 eV 1 --> A + e( 12 - 12) = 4.28655 eV 1 --> A + e( 13 - 13) = 4.37864 eV 1 --> A + e( 14 - 15) = 4.93788 eV 2 --> 2 A + e( 16 - 16) = 5.03316 eV 1 --> A + e( 17 - 17) = 5.65474 eV 1 --> A + e( 18 - 18) = 6.23773 eV 1 --> A + e( 19 - 20) = 6.84915 eV 2 --> 2 A + e( 21 - 21) = 6.87004 eV 1 --> A + e( 22 - 23) = 7.05267 eV 2 --> 2 A + e( 24 - 24) = 7.81974 eV 1 --> A + e( 25 - 25) = 9.01004 eV 1 --> A + e( 26 - 26) = 9.04559 eV 1 --> A + e( 27 - 28) = 9.30033 eV 2 --> 2 A + e( 29 - 29) = 9.45982 eV 1 --> A + e( 30 - 31) = 9.92173 eV 2 --> 2 A + e( 32 - 32) = 11.60784 eV 1 --> A + e( 33 - 34) = 18.93316 eV 2 --> 2 A + e( 35 - 35) = 20.22757 eV 1 --> A + e( 36 - 36) = 21.50229 eV 1 --> A + e( 37 - 37) = 21.52423 eV 1 --> A + e( 38 - 38) = 22.12237 eV 1 --> A + e( 39 - 39) = 22.23895 eV 1 --> A + e( 40 - 41) = 22.58203 eV 2 --> 2 A + e( 42 - 42) = 22.67331 eV 1 --> A + e( 43 - 43) = 22.99661 eV 1 --> A + e( 44 - 44) = 23.57283 eV 1 --> A + e( 45 - 46) = 23.84354 eV 2 --> 2 A + e( 47 - 48) = 24.42420 eV 2 --> 2 A + e( 49 - 50) = 24.53121 eV 2 --> 2 A + e( 51 - 52) = 24.73596 eV 2 --> 2 A + e( 53 - 53) = 25.38098 eV 1 --> A + e( 54 - 54) = 25.55551 eV 1 --> A + e( 55 - 55) = 25.63158 eV 1 --> A + e( 56 - 57) = 26.67123 eV 2 --> 2 A + e( 58 - 58) = 26.73203 eV 1 --> A + e( 59 - 59) = 26.99919 eV 1 --> A + e( 60 - 61) = 27.07979 eV 2 --> 2 A + e( 62 - 62) = 27.38754 eV 1 --> A + e( 63 - 63) = 27.67431 eV 1 --> A + e( 64 - 64) = 28.04656 eV 1 --> A + e( 65 - 65) = 30.30101 eV 1 --> A + e( 66 - 67) = 32.27951 eV 2 --> 2 A + e( 68 - 68) = 33.28017 eV 1 --> A + e( 69 - 69) = 33.60165 eV 1 --> A + e( 70 - 71) = 34.04742 eV 2 --> 2 A + e( 72 - 72) = 34.05674 eV 1 --> A + e( 73 - 73) = 34.50707 eV 1 --> A + e( 74 - 74) = 35.05753 eV 1 --> A + e( 75 - 76) = 35.28498 eV 2 --> 2 A + e( 77 - 77) = 35.45542 eV 1 --> A + e( 78 - 78) = 36.36562 eV 1 --> A + e( 79 - 80) = 36.45734 eV 2 --> 2 A + e( 81 - 81) = 37.23217 eV 1 --> A + e( 82 - 82) = 38.41199 eV 1 --> A + e( 83 - 83) = 39.48125 eV 1 --> A + e( 84 - 84) = 39.60835 eV 1 --> A + e( 85 - 86) = 41.07860 eV 2 --> 2 A + e( 87 - 88) = 41.40066 eV 2 --> 2 A + e( 89 - 90) = 43.48691 eV 2 --> 2 A + e( 91 - 92) = 45.19042 eV 2 --> 2 A + e( 93 - 93) = 46.24271 eV 1 --> A + e( 94 - 94) = 46.36269 eV 1 --> A + e( 95 - 95) = 46.59409 eV 1 --> A + e( 96 - 96) = 46.83655 eV 1 --> A + e( 97 - 97) = 46.94944 eV 1 --> A + e( 98 - 98) = 49.26013 eV 1 --> A + e( 99 -100) = 49.29594 eV 2 --> 2 A + e(101 -101) = 50.30320 eV 1 --> A + e(102 -102) = 52.41217 eV 1 --> A + e(103 -104) = 52.82639 eV 2 --> 2 A + e(105 -106) = 53.27765 eV 2 --> 2 A + e(107 -107) = 53.76107 eV 1 --> A + e(108 -109) = 53.92565 eV 2 --> 2 A + e(110 -110) = 53.93361 eV 1 --> A + e(111 -111) = 54.26202 eV 1 --> A + e(112 -112) = 54.59924 eV 1 --> A + e(113 -113) = 54.62529 eV 1 --> A + e(114 -114) = 55.02041 eV 1 --> A + e(115 -116) = 55.31800 eV 2 --> 2 A + e(117 -118) = 55.56794 eV 2 --> 2 A + e(119 -119) = 56.20361 eV 1 --> A + e(120 -120) = 57.59336 eV 1 --> A + e(121 -121) = 57.59686 eV 1 --> A + e(122 -122) = 57.72552 eV 1 --> A + e(123 -124) = 58.23491 eV 2 --> 2 A + e(125 -125) = 58.41866 eV 1 --> A + e(126 -126) = 58.55499 eV 1 --> A + e(127 -127) = 58.58443 eV 1 --> A + e(128 -129) = 58.59122 eV 2 --> 2 A + e(130 -131) = 60.31740 eV 2 --> 2 A + e(132 -132) = 62.22138 eV 1 --> A + e(133 -133) = 62.45255 eV 1 --> A + e(134 -135) = 63.09380 eV 2 --> 2 A + e(136 -136) = 64.05661 eV 1 --> A + e(137 -138) = 64.66887 eV 2 --> 2 A + e(139 -139) = 64.70783 eV 1 --> A + e(140 -141) = 65.19190 eV 2 --> 2 A + e(142 -142) = 67.04807 eV 1 --> A + e(143 -144) = 67.47512 eV 2 --> 2 A + e(145 -145) = 67.63237 eV 1 --> A + e(146 -146) = 67.79586 eV 1 --> A + e(147 -148) = 67.81078 eV 2 --> 2 A + e(149 -150) = 68.39965 eV 2 --> 2 A + e(151 -151) = 68.42135 eV 1 --> A + e(152 -152) = 68.91125 eV 1 --> A + e(153 -153) = 69.01275 eV 1 --> A + e(154 -154) = 70.69096 eV 1 --> A + e(155 -155) = 70.78004 eV 1 --> A + e(156 -156) = 70.85331 eV 1 --> A + e(157 -157) = 70.89310 eV 1 --> A + e(158 -158) = 70.99019 eV 1 --> A + e(159 -160) = 71.61391 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35833, 0.39167, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55011 eV 1 --> A + e( 2 - 3) = -5.54600 eV 2 --> 2 A + e( 4 - 4) = -3.64880 eV 1 --> A + e( 5 - 5) = -3.08559 eV 1 --> A + e( 6 - 6) = -1.40809 eV 1 --> A + e( 7 - 8) = -0.13695 eV 2 --> 2 A + e( 9 - 10) = 1.95284 eV 2 --> 2 A + e( 11 - 11) = 2.91418 eV 1 --> A + e( 12 - 12) = 4.28392 eV 1 --> A + e( 13 - 13) = 4.44191 eV 1 --> A + e( 14 - 15) = 4.95011 eV 2 --> 2 A + e( 16 - 16) = 4.96553 eV 1 --> A + e( 17 - 17) = 5.71052 eV 1 --> A + e( 18 - 18) = 6.17707 eV 1 --> A + e( 19 - 20) = 6.83269 eV 2 --> 2 A + e( 21 - 21) = 6.86987 eV 1 --> A + e( 22 - 23) = 7.05191 eV 2 --> 2 A + e( 24 - 24) = 7.81905 eV 1 --> A + e( 25 - 25) = 9.05523 eV 1 --> A + e( 26 - 26) = 9.05874 eV 1 --> A + e( 27 - 28) = 9.34121 eV 2 --> 2 A + e( 29 - 29) = 9.41526 eV 1 --> A + e( 30 - 31) = 9.89395 eV 2 --> 2 A + e( 32 - 32) = 11.62155 eV 1 --> A + e( 33 - 34) = 18.92005 eV 2 --> 2 A + e( 35 - 35) = 20.20864 eV 1 --> A + e( 36 - 36) = 21.53120 eV 1 --> A + e( 37 - 37) = 21.59327 eV 1 --> A + e( 38 - 38) = 22.10671 eV 1 --> A + e( 39 - 39) = 22.16515 eV 1 --> A + e( 40 - 41) = 22.59813 eV 2 --> 2 A + e( 42 - 42) = 22.70698 eV 1 --> A + e( 43 - 43) = 22.96591 eV 1 --> A + e( 44 - 44) = 23.54584 eV 1 --> A + e( 45 - 46) = 23.82932 eV 2 --> 2 A + e( 47 - 48) = 24.44652 eV 2 --> 2 A + e( 49 - 50) = 24.53368 eV 2 --> 2 A + e( 51 - 52) = 24.71117 eV 2 --> 2 A + e( 53 - 53) = 25.40273 eV 1 --> A + e( 54 - 54) = 25.57491 eV 1 --> A + e( 55 - 55) = 25.60348 eV 1 --> A + e( 56 - 57) = 26.70043 eV 2 --> 2 A + e( 58 - 58) = 26.79987 eV 1 --> A + e( 59 - 59) = 27.02460 eV 1 --> A + e( 60 - 61) = 27.04360 eV 2 --> 2 A + e( 62 - 62) = 27.32499 eV 1 --> A + e( 63 - 63) = 27.66762 eV 1 --> A + e( 64 - 64) = 28.06646 eV 1 --> A + e( 65 - 65) = 30.28437 eV 1 --> A + e( 66 - 67) = 32.28949 eV 2 --> 2 A + e( 68 - 68) = 33.36566 eV 1 --> A + e( 69 - 69) = 33.59085 eV 1 --> A + e( 70 - 70) = 33.98791 eV 1 --> A + e( 71 - 72) = 34.04663 eV 2 --> 2 A + e( 73 - 73) = 34.50293 eV 1 --> A + e( 74 - 74) = 35.09660 eV 1 --> A + e( 75 - 76) = 35.28823 eV 2 --> 2 A + e( 77 - 77) = 35.41525 eV 1 --> A + e( 78 - 78) = 36.36276 eV 1 --> A + e( 79 - 80) = 36.45815 eV 2 --> 2 A + e( 81 - 81) = 37.21208 eV 1 --> A + e( 82 - 82) = 38.39438 eV 1 --> A + e( 83 - 83) = 39.49460 eV 1 --> A + e( 84 - 84) = 39.59637 eV 1 --> A + e( 85 - 86) = 41.13098 eV 2 --> 2 A + e( 87 - 88) = 41.42681 eV 2 --> 2 A + e( 89 - 90) = 43.42021 eV 2 --> 2 A + e( 91 - 92) = 45.16397 eV 2 --> 2 A + e( 93 - 93) = 46.23779 eV 1 --> A + e( 94 - 94) = 46.35902 eV 1 --> A + e( 95 - 95) = 46.61593 eV 1 --> A + e( 96 - 96) = 46.81142 eV 1 --> A + e( 97 - 97) = 46.95624 eV 1 --> A + e( 98 - 99) = 49.34942 eV 2 --> 2 A + e(100 -100) = 49.36607 eV 1 --> A + e(101 -101) = 50.20138 eV 1 --> A + e(102 -102) = 52.41102 eV 1 --> A + e(103 -104) = 52.76666 eV 2 --> 2 A + e(105 -106) = 53.27418 eV 2 --> 2 A + e(107 -107) = 53.76657 eV 1 --> A + e(108 -109) = 53.94155 eV 2 --> 2 A + e(110 -110) = 54.00439 eV 1 --> A + e(111 -111) = 54.25223 eV 1 --> A + e(112 -112) = 54.54151 eV 1 --> A + e(113 -113) = 54.64908 eV 1 --> A + e(114 -114) = 54.96477 eV 1 --> A + e(115 -116) = 55.32101 eV 2 --> 2 A + e(117 -118) = 55.57963 eV 2 --> 2 A + e(119 -119) = 56.21937 eV 1 --> A + e(120 -120) = 57.58724 eV 1 --> A + e(121 -121) = 57.59488 eV 1 --> A + e(122 -122) = 57.69532 eV 1 --> A + e(123 -124) = 58.24559 eV 2 --> 2 A + e(125 -125) = 58.45796 eV 1 --> A + e(126 -126) = 58.54718 eV 1 --> A + e(127 -128) = 58.59490 eV 2 --> 2 A + e(129 -129) = 58.60199 eV 1 --> A + e(130 -131) = 60.34065 eV 2 --> 2 A + e(132 -132) = 62.17374 eV 1 --> A + e(133 -133) = 62.68947 eV 1 --> A + e(134 -135) = 63.04380 eV 2 --> 2 A + e(136 -136) = 64.02708 eV 1 --> A + e(137 -137) = 64.49918 eV 1 --> A + e(138 -139) = 64.66493 eV 2 --> 2 A + e(140 -141) = 65.17118 eV 2 --> 2 A + e(142 -142) = 67.06351 eV 1 --> A + e(143 -144) = 67.49199 eV 2 --> 2 A + e(145 -145) = 67.65049 eV 1 --> A + e(146 -146) = 67.77880 eV 1 --> A + e(147 -148) = 67.80124 eV 2 --> 2 A + e(149 -150) = 68.39701 eV 2 --> 2 A + e(151 -151) = 68.43106 eV 1 --> A + e(152 -152) = 68.95581 eV 1 --> A + e(153 -153) = 69.02148 eV 1 --> A + e(154 -154) = 70.74328 eV 1 --> A + e(155 -155) = 70.80316 eV 1 --> A + e(156 -156) = 70.83160 eV 1 --> A + e(157 -157) = 70.96851 eV 1 --> A + e(158 -158) = 71.07836 eV 1 --> A + e(159 -160) = 71.61793 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36250, 0.38750, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55231 eV 1 --> A + e( 2 - 3) = -5.54824 eV 2 --> 2 A + e( 4 - 4) = -3.57978 eV 1 --> A + e( 5 - 5) = -3.15736 eV 1 --> A + e( 6 - 6) = -1.41016 eV 1 --> A + e( 7 - 8) = -0.12322 eV 2 --> 2 A + e( 9 - 10) = 1.93725 eV 2 --> 2 A + e( 11 - 11) = 2.91358 eV 1 --> A + e( 12 - 12) = 4.28213 eV 1 --> A + e( 13 - 13) = 4.50568 eV 1 --> A + e( 14 - 14) = 4.89838 eV 1 --> A + e( 15 - 16) = 4.95982 eV 2 --> 2 A + e( 17 - 17) = 5.76690 eV 1 --> A + e( 18 - 18) = 6.11690 eV 1 --> A + e( 19 - 20) = 6.81971 eV 2 --> 2 A + e( 21 - 21) = 6.86974 eV 1 --> A + e( 22 - 23) = 7.05151 eV 2 --> 2 A + e( 24 - 24) = 7.81848 eV 1 --> A + e( 25 - 25) = 9.06978 eV 1 --> A + e( 26 - 26) = 9.10040 eV 1 --> A + e( 27 - 27) = 9.37058 eV 1 --> A + e( 28 - 29) = 9.37645 eV 2 --> 2 A + e( 30 - 31) = 9.86887 eV 2 --> 2 A + e( 32 - 32) = 11.63198 eV 1 --> A + e( 33 - 34) = 18.90955 eV 2 --> 2 A + e( 35 - 35) = 20.19390 eV 1 --> A + e( 36 - 36) = 21.55380 eV 1 --> A + e( 37 - 37) = 21.66287 eV 1 --> A + e( 38 - 38) = 22.09185 eV 1 --> A + e( 39 - 39) = 22.09411 eV 1 --> A + e( 40 - 41) = 22.61100 eV 2 --> 2 A + e( 42 - 42) = 22.74043 eV 1 --> A + e( 43 - 43) = 22.93476 eV 1 --> A + e( 44 - 44) = 23.52386 eV 1 --> A + e( 45 - 46) = 23.81787 eV 2 --> 2 A + e( 47 - 48) = 24.46159 eV 2 --> 2 A + e( 49 - 50) = 24.54410 eV 2 --> 2 A + e( 51 - 52) = 24.68614 eV 2 --> 2 A + e( 53 - 53) = 25.42526 eV 1 --> A + e( 54 - 54) = 25.57602 eV 1 --> A + e( 55 - 55) = 25.59016 eV 1 --> A + e( 56 - 57) = 26.72868 eV 2 --> 2 A + e( 58 - 58) = 26.86740 eV 1 --> A + e( 59 - 60) = 27.00995 eV 2 --> 2 A + e( 61 - 61) = 27.04414 eV 1 --> A + e( 62 - 62) = 27.26152 eV 1 --> A + e( 63 - 63) = 27.66347 eV 1 --> A + e( 64 - 64) = 28.08203 eV 1 --> A + e( 65 - 65) = 30.27158 eV 1 --> A + e( 66 - 67) = 32.29729 eV 2 --> 2 A + e( 68 - 68) = 33.44980 eV 1 --> A + e( 69 - 69) = 33.58222 eV 1 --> A + e( 70 - 70) = 33.91685 eV 1 --> A + e( 71 - 72) = 34.04680 eV 2 --> 2 A + e( 73 - 73) = 34.49876 eV 1 --> A + e( 74 - 74) = 35.13584 eV 1 --> A + e( 75 - 76) = 35.29031 eV 2 --> 2 A + e( 77 - 77) = 35.37513 eV 1 --> A + e( 78 - 78) = 36.36067 eV 1 --> A + e( 79 - 80) = 36.45877 eV 2 --> 2 A + e( 81 - 81) = 37.19536 eV 1 --> A + e( 82 - 82) = 38.38070 eV 1 --> A + e( 83 - 83) = 39.50783 eV 1 --> A + e( 84 - 84) = 39.58424 eV 1 --> A + e( 85 - 86) = 41.17369 eV 2 --> 2 A + e( 87 - 88) = 41.44751 eV 2 --> 2 A + e( 89 - 90) = 43.36601 eV 2 --> 2 A + e( 91 - 92) = 45.14299 eV 2 --> 2 A + e( 93 - 93) = 46.23393 eV 1 --> A + e( 94 - 94) = 46.35616 eV 1 --> A + e( 95 - 95) = 46.63857 eV 1 --> A + e( 96 - 96) = 46.78607 eV 1 --> A + e( 97 - 97) = 46.96187 eV 1 --> A + e( 98 - 99) = 49.39230 eV 2 --> 2 A + e(100 -100) = 49.47183 eV 1 --> A + e(101 -101) = 50.09885 eV 1 --> A + e(102 -102) = 52.41014 eV 1 --> A + e(103 -104) = 52.71867 eV 2 --> 2 A + e(105 -106) = 53.27054 eV 2 --> 2 A + e(107 -107) = 53.77086 eV 1 --> A + e(108 -109) = 53.95379 eV 2 --> 2 A + e(110 -110) = 54.07530 eV 1 --> A + e(111 -111) = 54.24460 eV 1 --> A + e(112 -112) = 54.48096 eV 1 --> A + e(113 -113) = 54.67621 eV 1 --> A + e(114 -114) = 54.91282 eV 1 --> A + e(115 -116) = 55.32317 eV 2 --> 2 A + e(117 -118) = 55.58911 eV 2 --> 2 A + e(119 -119) = 56.23100 eV 1 --> A + e(120 -120) = 57.58170 eV 1 --> A + e(121 -121) = 57.59583 eV 1 --> A + e(122 -122) = 57.66920 eV 1 --> A + e(123 -124) = 58.25388 eV 2 --> 2 A + e(125 -125) = 58.48916 eV 1 --> A + e(126 -126) = 58.54111 eV 1 --> A + e(127 -128) = 58.59721 eV 2 --> 2 A + e(129 -129) = 58.61582 eV 1 --> A + e(130 -131) = 60.35941 eV 2 --> 2 A + e(132 -132) = 62.13575 eV 1 --> A + e(133 -133) = 62.92482 eV 1 --> A + e(134 -135) = 63.00398 eV 2 --> 2 A + e(136 -136) = 64.00399 eV 1 --> A + e(137 -137) = 64.28523 eV 1 --> A + e(138 -139) = 64.66240 eV 2 --> 2 A + e(140 -141) = 65.15505 eV 2 --> 2 A + e(142 -142) = 67.07647 eV 1 --> A + e(143 -144) = 67.50522 eV 2 --> 2 A + e(145 -145) = 67.66748 eV 1 --> A + e(146 -146) = 67.76232 eV 1 --> A + e(147 -148) = 67.79334 eV 2 --> 2 A + e(149 -150) = 68.39513 eV 2 --> 2 A + e(151 -151) = 68.44080 eV 1 --> A + e(152 -152) = 68.98955 eV 1 --> A + e(153 -153) = 69.02960 eV 1 --> A + e(154 -154) = 70.78824 eV 1 --> A + e(155 -155) = 70.81468 eV 1 --> A + e(156 -156) = 70.82068 eV 1 --> A + e(157 -157) = 70.94863 eV 1 --> A + e(158 -158) = 71.26772 eV 1 --> A + e(159 -160) = 71.62088 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36667, 0.38333, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55388 eV 1 --> A + e( 2 - 3) = -5.54978 eV 2 --> 2 A + e( 4 - 4) = -3.51034 eV 1 --> A + e( 5 - 5) = -3.22878 eV 1 --> A + e( 6 - 6) = -1.41164 eV 1 --> A + e( 7 - 8) = -0.11334 eV 2 --> 2 A + e( 9 - 10) = 1.92591 eV 2 --> 2 A + e( 11 - 11) = 2.91314 eV 1 --> A + e( 12 - 12) = 4.28086 eV 1 --> A + e( 13 - 13) = 4.56991 eV 1 --> A + e( 14 - 14) = 4.83166 eV 1 --> A + e( 15 - 16) = 4.96623 eV 2 --> 2 A + e( 17 - 17) = 5.82363 eV 1 --> A + e( 18 - 18) = 6.05704 eV 1 --> A + e( 19 - 20) = 6.80990 eV 2 --> 2 A + e( 21 - 21) = 6.86964 eV 1 --> A + e( 22 - 23) = 7.05118 eV 2 --> 2 A + e( 24 - 24) = 7.81808 eV 1 --> A + e( 25 - 25) = 9.07768 eV 1 --> A + e( 26 - 26) = 9.14495 eV 1 --> A + e( 27 - 27) = 9.32421 eV 1 --> A + e( 28 - 29) = 9.40454 eV 2 --> 2 A + e( 30 - 31) = 9.84890 eV 2 --> 2 A + e( 32 - 32) = 11.63945 eV 1 --> A + e( 33 - 34) = 18.90216 eV 2 --> 2 A + e( 35 - 35) = 20.18335 eV 1 --> A + e( 36 - 36) = 21.57027 eV 1 --> A + e( 37 - 37) = 21.73297 eV 1 --> A + e( 38 - 38) = 22.01805 eV 1 --> A + e( 39 - 39) = 22.08508 eV 1 --> A + e( 40 - 41) = 22.62004 eV 2 --> 2 A + e( 42 - 42) = 22.77341 eV 1 --> A + e( 43 - 43) = 22.90282 eV 1 --> A + e( 44 - 44) = 23.50783 eV 1 --> A + e( 45 - 46) = 23.80906 eV 2 --> 2 A + e( 47 - 48) = 24.46992 eV 2 --> 2 A + e( 49 - 50) = 24.56157 eV 2 --> 2 A + e( 51 - 52) = 24.66085 eV 2 --> 2 A + e( 53 - 53) = 25.44851 eV 1 --> A + e( 54 - 54) = 25.54890 eV 1 --> A + e( 55 - 55) = 25.60114 eV 1 --> A + e( 56 - 57) = 26.75385 eV 2 --> 2 A + e( 58 - 58) = 26.93395 eV 1 --> A + e( 59 - 60) = 26.98025 eV 2 --> 2 A + e( 61 - 61) = 27.05817 eV 1 --> A + e( 62 - 62) = 27.19669 eV 1 --> A + e( 63 - 63) = 27.66046 eV 1 --> A + e( 64 - 64) = 28.09319 eV 1 --> A + e( 65 - 65) = 30.26241 eV 1 --> A + e( 66 - 67) = 32.30242 eV 2 --> 2 A + e( 68 - 68) = 33.53218 eV 1 --> A + e( 69 - 69) = 33.57599 eV 1 --> A + e( 70 - 70) = 33.84362 eV 1 --> A + e( 71 - 72) = 34.04621 eV 2 --> 2 A + e( 73 - 73) = 34.49577 eV 1 --> A + e( 74 - 74) = 35.17522 eV 1 --> A + e( 75 - 76) = 35.29199 eV 2 --> 2 A + e( 77 - 77) = 35.33481 eV 1 --> A + e( 78 - 78) = 36.35914 eV 1 --> A + e( 79 - 80) = 36.45905 eV 2 --> 2 A + e( 81 - 81) = 37.18342 eV 1 --> A + e( 82 - 82) = 38.37093 eV 1 --> A + e( 83 - 83) = 39.52082 eV 1 --> A + e( 84 - 84) = 39.57114 eV 1 --> A + e( 85 - 86) = 41.20598 eV 2 --> 2 A + e( 87 - 88) = 41.46221 eV 2 --> 2 A + e( 89 - 90) = 43.32595 eV 2 --> 2 A + e( 91 - 92) = 45.12778 eV 2 --> 2 A + e( 93 - 93) = 46.23118 eV 1 --> A + e( 94 - 94) = 46.35412 eV 1 --> A + e( 95 - 95) = 46.66161 eV 1 --> A + e( 96 - 96) = 46.76061 eV 1 --> A + e( 97 - 97) = 46.96590 eV 1 --> A + e( 98 - 99) = 49.42420 eV 2 --> 2 A + e(100 -100) = 49.57734 eV 1 --> A + e(101 -101) = 49.99558 eV 1 --> A + e(102 -102) = 52.40951 eV 1 --> A + e(103 -104) = 52.68371 eV 2 --> 2 A + e(105 -106) = 53.26917 eV 2 --> 2 A + e(107 -107) = 53.77394 eV 1 --> A + e(108 -109) = 53.96237 eV 2 --> 2 A + e(110 -110) = 54.14590 eV 1 --> A + e(111 -111) = 54.23914 eV 1 --> A + e(112 -112) = 54.41768 eV 1 --> A + e(113 -113) = 54.70673 eV 1 --> A + e(114 -114) = 54.86381 eV 1 --> A + e(115 -116) = 55.32506 eV 2 --> 2 A + e(117 -118) = 55.59582 eV 2 --> 2 A + e(119 -119) = 56.23931 eV 1 --> A + e(120 -120) = 57.57773 eV 1 --> A + e(121 -121) = 57.59990 eV 1 --> A + e(122 -122) = 57.64654 eV 1 --> A + e(123 -124) = 58.25976 eV 2 --> 2 A + e(125 -125) = 58.51188 eV 1 --> A + e(126 -126) = 58.53677 eV 1 --> A + e(127 -128) = 58.59940 eV 2 --> 2 A + e(129 -129) = 58.62578 eV 1 --> A + e(130 -131) = 60.37296 eV 2 --> 2 A + e(132 -132) = 62.10818 eV 1 --> A + e(133 -134) = 62.97413 eV 2 --> 2 A + e(135 -135) = 63.15678 eV 1 --> A + e(136 -136) = 63.98741 eV 1 --> A + e(137 -137) = 64.06588 eV 1 --> A + e(138 -139) = 64.66033 eV 2 --> 2 A + e(140 -141) = 65.14259 eV 2 --> 2 A + e(142 -142) = 67.08574 eV 1 --> A + e(143 -144) = 67.51473 eV 2 --> 2 A + e(145 -145) = 67.68355 eV 1 --> A + e(146 -146) = 67.74617 eV 1 --> A + e(147 -148) = 67.78822 eV 2 --> 2 A + e(149 -150) = 68.39227 eV 2 --> 2 A + e(151 -151) = 68.44777 eV 1 --> A + e(152 -152) = 69.01295 eV 1 --> A + e(153 -153) = 69.03536 eV 1 --> A + e(154 -154) = 70.80256 eV 1 --> A + e(155 -155) = 70.82631 eV 1 --> A + e(156 -156) = 70.83318 eV 1 --> A + e(157 -157) = 70.92813 eV 1 --> A + e(158 -158) = 71.45977 eV 1 --> A + e(159 -160) = 71.62245 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.37083, 0.37917, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55482 eV 1 --> A + e( 2 - 3) = -5.55071 eV 2 --> 2 A + e( 4 - 4) = -3.44048 eV 1 --> A + e( 5 - 5) = -3.29982 eV 1 --> A + e( 6 - 6) = -1.41252 eV 1 --> A + e( 7 - 8) = -0.10732 eV 2 --> 2 A + e( 9 - 10) = 1.91908 eV 2 --> 2 A + e( 11 - 11) = 2.91288 eV 1 --> A + e( 12 - 12) = 4.28009 eV 1 --> A + e( 13 - 13) = 4.63465 eV 1 --> A + e( 14 - 14) = 4.76546 eV 1 --> A + e( 15 - 16) = 4.97051 eV 2 --> 2 A + e( 17 - 17) = 5.88115 eV 1 --> A + e( 18 - 18) = 5.99790 eV 1 --> A + e( 19 - 20) = 6.80423 eV 2 --> 2 A + e( 21 - 21) = 6.86958 eV 1 --> A + e( 22 - 23) = 7.05098 eV 2 --> 2 A + e( 24 - 24) = 7.81784 eV 1 --> A + e( 25 - 25) = 9.08243 eV 1 --> A + e( 26 - 26) = 9.19004 eV 1 --> A + e( 27 - 27) = 9.27934 eV 1 --> A + e( 28 - 29) = 9.42245 eV 2 --> 2 A + e( 30 - 31) = 9.83533 eV 2 --> 2 A + e( 32 - 32) = 11.64393 eV 1 --> A + e( 33 - 34) = 18.89763 eV 2 --> 2 A + e( 35 - 35) = 20.17701 eV 1 --> A + e( 36 - 36) = 21.58029 eV 1 --> A + e( 37 - 37) = 21.80368 eV 1 --> A + e( 38 - 38) = 21.94578 eV 1 --> A + e( 39 - 39) = 22.07966 eV 1 --> A + e( 40 - 41) = 22.62573 eV 2 --> 2 A + e( 42 - 42) = 22.80635 eV 1 --> A + e( 43 - 43) = 22.87087 eV 1 --> A + e( 44 - 44) = 23.49808 eV 1 --> A + e( 45 - 46) = 23.80397 eV 2 --> 2 A + e( 47 - 48) = 24.47332 eV 2 --> 2 A + e( 49 - 50) = 24.58392 eV 2 --> 2 A + e( 51 - 52) = 24.63532 eV 2 --> 2 A + e( 53 - 53) = 25.47255 eV 1 --> A + e( 54 - 54) = 25.52276 eV 1 --> A + e( 55 - 55) = 25.60776 eV 1 --> A + e( 56 - 57) = 26.77310 eV 2 --> 2 A + e( 58 - 59) = 26.95870 eV 2 --> 2 A + e( 60 - 60) = 27.00067 eV 1 --> A + e( 61 - 61) = 27.06662 eV 1 --> A + e( 62 - 62) = 27.13168 eV 1 --> A + e( 63 - 63) = 27.65864 eV 1 --> A + e( 64 - 64) = 28.09990 eV 1 --> A + e( 65 - 65) = 30.25690 eV 1 --> A + e( 66 - 67) = 32.30579 eV 2 --> 2 A + e( 68 - 68) = 33.57221 eV 1 --> A + e( 69 - 69) = 33.61314 eV 1 --> A + e( 70 - 70) = 33.76832 eV 1 --> A + e( 71 - 72) = 34.04586 eV 2 --> 2 A + e( 73 - 73) = 34.49398 eV 1 --> A + e( 74 - 74) = 35.21479 eV 1 --> A + e( 75 - 76) = 35.29298 eV 2 --> 2 A + e( 77 - 77) = 35.29486 eV 1 --> A + e( 78 - 78) = 36.35820 eV 1 --> A + e( 79 - 80) = 36.45931 eV 2 --> 2 A + e( 81 - 81) = 37.17625 eV 1 --> A + e( 82 - 82) = 38.36506 eV 1 --> A + e( 83 - 83) = 39.53376 eV 1 --> A + e( 84 - 84) = 39.55871 eV 1 --> A + e( 85 - 86) = 41.22590 eV 2 --> 2 A + e( 87 - 88) = 41.47128 eV 2 --> 2 A + e( 89 - 90) = 43.30128 eV 2 --> 2 A + e( 91 - 92) = 45.11858 eV 2 --> 2 A + e( 93 - 93) = 46.22952 eV 1 --> A + e( 94 - 94) = 46.35290 eV 1 --> A + e( 95 - 95) = 46.68563 eV 1 --> A + e( 96 - 96) = 46.73536 eV 1 --> A + e( 97 - 97) = 46.96832 eV 1 --> A + e( 98 - 99) = 49.44343 eV 2 --> 2 A + e(100 -100) = 49.68253 eV 1 --> A + e(101 -101) = 49.89180 eV 1 --> A + e(102 -102) = 52.40914 eV 1 --> A + e(103 -104) = 52.66235 eV 2 --> 2 A + e(105 -106) = 53.26809 eV 2 --> 2 A + e(107 -107) = 53.77579 eV 1 --> A + e(108 -109) = 53.96754 eV 2 --> 2 A + e(110 -110) = 54.21578 eV 1 --> A + e(111 -111) = 54.23587 eV 1 --> A + e(112 -112) = 54.35237 eV 1 --> A + e(113 -113) = 54.74072 eV 1 --> A + e(114 -114) = 54.81913 eV 1 --> A + e(115 -116) = 55.32617 eV 2 --> 2 A + e(117 -118) = 55.60010 eV 2 --> 2 A + e(119 -119) = 56.24431 eV 1 --> A + e(120 -120) = 57.57535 eV 1 --> A + e(121 -121) = 57.60726 eV 1 --> A + e(122 -122) = 57.62833 eV 1 --> A + e(123 -124) = 58.26331 eV 2 --> 2 A + e(125 -125) = 58.52568 eV 1 --> A + e(126 -126) = 58.53416 eV 1 --> A + e(127 -128) = 58.60040 eV 2 --> 2 A + e(129 -129) = 58.63179 eV 1 --> A + e(130 -131) = 60.38144 eV 2 --> 2 A + e(132 -132) = 62.09147 eV 1 --> A + e(133 -134) = 62.95654 eV 2 --> 2 A + e(135 -135) = 63.38806 eV 1 --> A + e(136 -136) = 63.84345 eV 1 --> A + e(137 -137) = 63.97742 eV 1 --> A + e(138 -139) = 64.65900 eV 2 --> 2 A + e(140 -141) = 65.13563 eV 2 --> 2 A + e(142 -142) = 67.09130 eV 1 --> A + e(143 -144) = 67.52047 eV 2 --> 2 A + e(145 -145) = 67.69928 eV 1 --> A + e(146 -146) = 67.73050 eV 1 --> A + e(147 -148) = 67.78502 eV 2 --> 2 A + e(149 -150) = 68.39156 eV 2 --> 2 A + e(151 -151) = 68.45196 eV 1 --> A + e(152 -152) = 69.02817 eV 1 --> A + e(153 -153) = 69.03831 eV 1 --> A + e(154 -154) = 70.79529 eV 1 --> A + e(155 -155) = 70.84068 eV 1 --> A + e(156 -156) = 70.85830 eV 1 --> A + e(157 -157) = 70.90754 eV 1 --> A + e(158 -159) = 71.62353 eV 2 --> 2 A + e(160 -160) = 71.65606 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.37500, 0.37500, 0.00000 ) + + point group C_s (m) + there are 2 classes + the character table: + + E s +A' 1.00 1.00 +A'' 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + s 2 + + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.55514 eV 1 --> A' + e( 2 - 3) = -5.55102 eV 2 --> 2 A' + e( 4 - 5) = -3.37049 eV 2 --> A' + e( 4 - 5) = -3.37049 eV 2 --> A'' + e( 6 - 6) = -1.41282 eV 1 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A'' + e( 9 - 10) = 1.91671 eV 2 --> A' + e( 9 - 10) = 1.91671 eV 2 --> A'' + e( 11 - 11) = 2.91280 eV 1 --> A' + e( 12 - 12) = 4.27984 eV 1 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A'' + e( 15 - 16) = 4.97149 eV 2 --> A' + e( 15 - 16) = 4.97149 eV 2 --> A'' + e( 17 - 18) = 5.93916 eV 2 --> A' + e( 17 - 18) = 5.93916 eV 2 --> A'' + e( 19 - 20) = 6.80171 eV 2 --> A' + e( 19 - 20) = 6.80171 eV 2 --> A'' + e( 21 - 21) = 6.86956 eV 1 --> A' + e( 22 - 23) = 7.05091 eV 2 --> 2 A' + e( 24 - 24) = 7.81775 eV 1 --> A' + e( 25 - 25) = 9.08402 eV 1 --> A'' + e( 26 - 27) = 9.23422 eV 2 --> A' + e( 26 - 27) = 9.23422 eV 2 --> A'' + e( 28 - 29) = 9.42870 eV 2 --> 2 A'' + e( 30 - 31) = 9.83054 eV 2 --> 2 A' + e( 32 - 32) = 11.64543 eV 1 --> A'' + e( 33 - 34) = 18.89612 eV 2 --> 2 A' + e( 35 - 35) = 20.17490 eV 1 --> A' + e( 36 - 36) = 21.58366 eV 1 --> A'' + e( 37 - 38) = 21.87288 eV 2 --> A' + e( 37 - 38) = 21.87288 eV 2 --> A'' + e( 39 - 39) = 22.07785 eV 1 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A'' + e( 42 - 43) = 22.83756 eV 2 --> A' + e( 42 - 43) = 22.83756 eV 2 --> A'' + e( 44 - 44) = 23.49480 eV 1 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A'' + e( 47 - 48) = 24.47419 eV 2 --> 2 A' + e( 49 - 50) = 24.60456 eV 2 --> 2 A'' + e( 51 - 52) = 24.61388 eV 2 --> 2 A' + e( 53 - 54) = 25.49722 eV 2 --> A' + e( 53 - 54) = 25.49722 eV 2 --> A'' + e( 55 - 55) = 25.60998 eV 1 --> A'' + e( 56 - 57) = 26.77916 eV 2 --> A' + e( 56 - 57) = 26.77916 eV 2 --> A'' + e( 58 - 59) = 26.94940 eV 2 --> A' + e( 58 - 59) = 26.94940 eV 2 --> A'' + e( 60 - 61) = 27.06377 eV 2 --> A' + e( 60 - 61) = 27.06377 eV 2 --> A'' + e( 62 - 62) = 27.06944 eV 1 --> A' + e( 63 - 63) = 27.65803 eV 1 --> A' + e( 64 - 64) = 28.10214 eV 1 --> A' + e( 65 - 65) = 30.25506 eV 1 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A'' + e( 68 - 68) = 33.57095 eV 1 --> A'' + e( 69 - 70) = 33.69061 eV 2 --> A' + e( 69 - 70) = 33.69061 eV 2 --> A'' + e( 71 - 72) = 34.04575 eV 2 --> 2 A' + e( 73 - 73) = 34.49338 eV 1 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A'' + e( 76 - 77) = 35.29330 eV 2 --> 2 A' + e( 78 - 78) = 36.35788 eV 1 --> A'' + e( 79 - 80) = 36.45912 eV 2 --> A' + e( 79 - 80) = 36.45912 eV 2 --> A'' + e( 81 - 81) = 37.17386 eV 1 --> A' + e( 82 - 82) = 38.36311 eV 1 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A'' + e( 85 - 86) = 41.23265 eV 2 --> 2 A'' + e( 87 - 88) = 41.47390 eV 2 --> A' + e( 87 - 88) = 41.47390 eV 2 --> A'' + e( 89 - 90) = 43.29295 eV 2 --> 2 A' + e( 91 - 92) = 45.11429 eV 2 --> A' + e( 91 - 92) = 45.11429 eV 2 --> A'' + e( 93 - 93) = 46.22897 eV 1 --> A' + e( 94 - 94) = 46.35249 eV 1 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A'' + e( 97 - 97) = 46.96912 eV 1 --> A' + e( 98 - 99) = 49.44991 eV 2 --> 2 A'' + e(100 -101) = 49.78722 eV 2 --> A' + e(100 -101) = 49.78722 eV 2 --> A'' + e(102 -102) = 52.40902 eV 1 --> A' + e(103 -104) = 52.65517 eV 2 --> 2 A' + e(105 -106) = 53.26772 eV 2 --> 2 A'' + e(107 -107) = 53.77641 eV 1 --> A' + e(108 -109) = 53.96890 eV 2 --> A' + e(108 -109) = 53.96890 eV 2 --> A'' + e(110 -110) = 54.23478 eV 1 --> A'' + e(111 -112) = 54.28412 eV 2 --> A' + e(111 -112) = 54.28412 eV 2 --> A'' + e(113 -114) = 54.77801 eV 2 --> A' + e(113 -114) = 54.77801 eV 2 --> A'' + e(115 -116) = 55.32655 eV 2 --> 2 A' + e(117 -118) = 55.60143 eV 2 --> A' + e(117 -118) = 55.60143 eV 2 --> A'' + e(119 -119) = 56.24597 eV 1 --> A' + e(120 -120) = 57.57455 eV 1 --> A'' + e(121 -122) = 57.61239 eV 2 --> A' + e(121 -122) = 57.61239 eV 2 --> A'' + e(123 -124) = 58.26261 eV 2 --> A' + e(123 -124) = 58.26261 eV 2 --> A'' + e(125 -125) = 58.53031 eV 1 --> A'' + e(126 -126) = 58.53329 eV 1 --> A' + e(127 -128) = 58.60073 eV 2 --> 2 A' + e(129 -129) = 58.63380 eV 1 --> A' + e(130 -131) = 60.38405 eV 2 --> A' + e(130 -131) = 60.38405 eV 2 --> A'' + e(132 -132) = 62.08587 eV 1 --> A' + e(133 -134) = 62.95023 eV 2 --> A' + e(133 -134) = 62.95023 eV 2 --> A'' + e(135 -136) = 63.61658 eV 2 --> A' + e(135 -136) = 63.61658 eV 2 --> A'' + e(137 -137) = 63.97409 eV 1 --> A'' + e(138 -139) = 64.65855 eV 2 --> 2 A' + e(140 -141) = 65.13248 eV 2 --> A' + e(140 -141) = 65.13248 eV 2 --> A'' + e(142 -142) = 67.09316 eV 1 --> A' + e(143 -144) = 67.52134 eV 2 --> A' + e(143 -144) = 67.52134 eV 2 --> A'' + e(145 -146) = 67.71316 eV 2 --> A' + e(145 -146) = 67.71316 eV 2 --> A'' + e(147 -148) = 67.78395 eV 2 --> 2 A'' + e(149 -150) = 68.39042 eV 2 --> A' + e(149 -150) = 68.39042 eV 2 --> A'' + e(151 -151) = 68.45336 eV 1 --> A'' + e(152 -153) = 69.03581 eV 2 --> A' + e(152 -153) = 69.03581 eV 2 --> A'' + e(154 -154) = 70.79286 eV 1 --> A'' + e(155 -155) = 70.84317 eV 1 --> A' + e(156 -157) = 70.88406 eV 2 --> A' + e(156 -157) = 70.88406 eV 2 --> A'' + e(158 -159) = 71.62306 eV 2 --> A' + e(158 -159) = 71.62306 eV 2 --> A'' + e(160 -160) = 71.85490 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36250, 0.36250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.72004 eV 1 --> A' + e( 2 - 3) = -5.49276 eV 2 --> 2 A' + e( 4 - 5) = -3.31245 eV 2 --> A' + e( 4 - 5) = -3.31245 eV 2 --> A'' + e( 6 - 6) = -1.18986 eV 1 --> A' + e( 7 - 8) = -0.24543 eV 2 --> A' + e( 7 - 8) = -0.24543 eV 2 --> A'' + e( 9 - 10) = 1.85006 eV 2 --> A' + e( 9 - 10) = 1.85006 eV 2 --> A'' + e( 11 - 11) = 2.76275 eV 1 --> A' + e( 12 - 12) = 4.17967 eV 1 --> A' + e( 13 - 14) = 4.69868 eV 2 --> A' + e( 13 - 14) = 4.69868 eV 2 --> A'' + e( 15 - 16) = 5.12538 eV 2 --> A' + e( 15 - 16) = 5.12538 eV 2 --> A'' + e( 17 - 18) = 5.97416 eV 2 --> A' + e( 17 - 18) = 5.97416 eV 2 --> A'' + e( 19 - 20) = 6.78891 eV 2 --> 2 A' + e( 21 - 22) = 6.99801 eV 2 --> A' + e( 21 - 22) = 6.99801 eV 2 --> A'' + e( 23 - 23) = 7.11035 eV 1 --> A' + e( 24 - 24) = 8.04225 eV 1 --> A' + e( 25 - 25) = 8.96382 eV 1 --> A'' + e( 26 - 27) = 9.04275 eV 2 --> A' + e( 26 - 27) = 9.04275 eV 2 --> A'' + e( 28 - 29) = 9.46222 eV 2 --> 2 A'' + e( 30 - 31) = 9.87200 eV 2 --> 2 A' + e( 32 - 32) = 11.76104 eV 1 --> A'' + e( 33 - 34) = 19.06050 eV 2 --> 2 A' + e( 35 - 35) = 20.05679 eV 1 --> A' + e( 36 - 36) = 21.42090 eV 1 --> A'' + e( 37 - 38) = 21.65513 eV 2 --> A' + e( 37 - 38) = 21.65513 eV 2 --> A'' + e( 39 - 39) = 22.08883 eV 1 --> A' + e( 40 - 41) = 22.50242 eV 2 --> A' + e( 40 - 41) = 22.50242 eV 2 --> A'' + e( 42 - 43) = 23.07333 eV 2 --> A' + e( 42 - 43) = 23.07333 eV 2 --> A'' + e( 44 - 44) = 23.28066 eV 1 --> A' + e( 45 - 46) = 23.70356 eV 2 --> A' + e( 45 - 46) = 23.70356 eV 2 --> A'' + e( 47 - 48) = 24.43221 eV 2 --> 2 A' + e( 49 - 50) = 24.51986 eV 2 --> 2 A'' + e( 51 - 52) = 24.74548 eV 2 --> 2 A' + e( 53 - 54) = 25.24305 eV 2 --> A' + e( 53 - 54) = 25.24305 eV 2 --> A'' + e( 55 - 55) = 25.83425 eV 1 --> A'' + e( 56 - 57) = 26.92967 eV 2 --> A' + e( 56 - 57) = 26.92967 eV 2 --> A'' + e( 58 - 58) = 27.07774 eV 1 --> A' + e( 59 - 60) = 27.09463 eV 2 --> A' + e( 59 - 60) = 27.09463 eV 2 --> A'' + e( 61 - 62) = 27.23247 eV 2 --> A' + e( 61 - 62) = 27.23247 eV 2 --> A'' + e( 63 - 63) = 27.56452 eV 1 --> A' + e( 64 - 64) = 28.19482 eV 1 --> A' + e( 65 - 65) = 30.19432 eV 1 --> A' + e( 66 - 67) = 32.07487 eV 2 --> A' + e( 66 - 67) = 32.07487 eV 2 --> A'' + e( 68 - 68) = 33.57784 eV 1 --> A'' + e( 69 - 70) = 33.81202 eV 2 --> A' + e( 69 - 70) = 33.81202 eV 2 --> A'' + e( 71 - 72) = 34.13727 eV 2 --> 2 A' + e( 73 - 73) = 34.51390 eV 1 --> A' + e( 74 - 75) = 35.23527 eV 2 --> 2 A' + e( 76 - 77) = 35.34295 eV 2 --> A' + e( 76 - 77) = 35.34295 eV 2 --> A'' + e( 78 - 79) = 36.57921 eV 2 --> A' + e( 78 - 79) = 36.57921 eV 2 --> A'' + e( 80 - 80) = 36.62345 eV 1 --> A'' + e( 81 - 81) = 37.06784 eV 1 --> A' + e( 82 - 82) = 38.33296 eV 1 --> A' + e( 83 - 84) = 39.84276 eV 2 --> A' + e( 83 - 84) = 39.84276 eV 2 --> A'' + e( 85 - 86) = 41.03169 eV 2 --> 2 A'' + e( 87 - 88) = 41.26495 eV 2 --> A' + e( 87 - 88) = 41.26495 eV 2 --> A'' + e( 89 - 90) = 42.97066 eV 2 --> 2 A' + e( 91 - 92) = 45.00508 eV 2 --> A' + e( 91 - 92) = 45.00508 eV 2 --> A'' + e( 93 - 93) = 46.03025 eV 1 --> A' + e( 94 - 94) = 46.08532 eV 1 --> A' + e( 95 - 96) = 46.70326 eV 2 --> A' + e( 95 - 96) = 46.70326 eV 2 --> A'' + e( 97 - 97) = 47.04454 eV 1 --> A' + e( 98 - 99) = 49.87595 eV 2 --> A' + e( 98 - 99) = 49.87595 eV 2 --> A'' + e(100 -101) = 49.94912 eV 2 --> 2 A'' + e(102 -102) = 52.69004 eV 1 --> A' + e(103 -104) = 53.04303 eV 2 --> 2 A'' + e(105 -106) = 53.08683 eV 2 --> 2 A' + e(107 -108) = 53.81463 eV 2 --> A' + e(107 -108) = 53.81463 eV 2 --> A'' + e(109 -109) = 53.94756 eV 1 --> A' + e(110 -110) = 54.09189 eV 1 --> A'' + e(111 -112) = 54.26632 eV 2 --> A' + e(111 -112) = 54.26632 eV 2 --> A'' + e(113 -114) = 54.55735 eV 2 --> A' + e(113 -114) = 54.55735 eV 2 --> A'' + e(115 -116) = 55.37495 eV 2 --> A' + e(115 -116) = 55.37495 eV 2 --> A'' + e(117 -118) = 55.52712 eV 2 --> 2 A' + e(119 -119) = 56.36636 eV 1 --> A' + e(120 -120) = 57.74654 eV 1 --> A'' + e(121 -121) = 57.83286 eV 1 --> A'' + e(122 -123) = 57.85471 eV 2 --> A' + e(122 -123) = 57.85471 eV 2 --> A'' + e(124 -125) = 57.98170 eV 2 --> A' + e(124 -125) = 57.98170 eV 2 --> A'' + e(126 -127) = 58.42365 eV 2 --> 2 A' + e(128 -128) = 58.78257 eV 1 --> A' + e(129 -129) = 59.01454 eV 1 --> A' + e(130 -131) = 60.68308 eV 2 --> A' + e(130 -131) = 60.68308 eV 2 --> A'' + e(132 -132) = 61.41226 eV 1 --> A' + e(133 -134) = 63.19470 eV 2 --> A' + e(133 -134) = 63.19470 eV 2 --> A'' + e(135 -136) = 63.41928 eV 2 --> A' + e(135 -136) = 63.41928 eV 2 --> A'' + e(137 -137) = 63.70909 eV 1 --> A'' + e(138 -139) = 64.75597 eV 2 --> 2 A' + e(140 -141) = 65.49881 eV 2 --> A' + e(140 -141) = 65.49881 eV 2 --> A'' + e(142 -142) = 66.79716 eV 1 --> A' + e(143 -144) = 67.30950 eV 2 --> A' + e(143 -144) = 67.30950 eV 2 --> A'' + e(145 -146) = 67.56201 eV 2 --> A' + e(145 -146) = 67.56201 eV 2 --> A'' + e(147 -148) = 68.00283 eV 2 --> 2 A'' + e(149 -149) = 68.04118 eV 1 --> A'' + e(150 -151) = 68.28607 eV 2 --> A' + e(150 -151) = 68.28607 eV 2 --> A'' + e(152 -153) = 69.28398 eV 2 --> A' + e(152 -153) = 69.28398 eV 2 --> A'' + e(154 -154) = 71.00291 eV 1 --> A' + e(155 -156) = 71.07667 eV 2 --> A' + e(155 -156) = 71.07667 eV 2 --> A'' + e(157 -157) = 71.13529 eV 1 --> A'' + e(158 -159) = 71.51052 eV 2 --> A' + e(158 -159) = 71.51052 eV 2 --> A'' + e(160 -160) = 71.83517 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 0.35000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.87981 eV 1 --> A' + e( 2 - 3) = -5.42898 eV 2 --> 2 A' + e( 4 - 5) = -3.24931 eV 2 --> A' + e( 4 - 5) = -3.24931 eV 2 --> A'' + e( 6 - 6) = -0.97111 eV 1 --> A' + e( 7 - 8) = -0.38214 eV 2 --> A' + e( 7 - 8) = -0.38214 eV 2 --> A'' + e( 9 - 10) = 1.77112 eV 2 --> A' + e( 9 - 10) = 1.77112 eV 2 --> A'' + e( 11 - 11) = 2.61757 eV 1 --> A' + e( 12 - 12) = 4.09214 eV 1 --> A' + e( 13 - 14) = 4.69397 eV 2 --> A' + e( 13 - 14) = 4.69397 eV 2 --> A'' + e( 15 - 16) = 5.29831 eV 2 --> A' + e( 15 - 16) = 5.29831 eV 2 --> A'' + e( 17 - 18) = 6.01123 eV 2 --> A' + e( 17 - 18) = 6.01123 eV 2 --> A'' + e( 19 - 20) = 6.52026 eV 2 --> 2 A' + e( 21 - 22) = 7.19333 eV 2 --> A' + e( 21 - 22) = 7.19333 eV 2 --> A'' + e( 23 - 23) = 7.35446 eV 1 --> A' + e( 24 - 24) = 8.26927 eV 1 --> A' + e( 25 - 26) = 8.84444 eV 2 --> A' + e( 25 - 26) = 8.84444 eV 2 --> A'' + e( 27 - 27) = 8.84607 eV 1 --> A'' + e( 28 - 29) = 9.49840 eV 2 --> 2 A'' + e( 30 - 31) = 9.91151 eV 2 --> 2 A' + e( 32 - 32) = 11.87358 eV 1 --> A'' + e( 33 - 34) = 19.22615 eV 2 --> 2 A' + e( 35 - 35) = 19.94072 eV 1 --> A' + e( 36 - 36) = 21.26288 eV 1 --> A'' + e( 37 - 38) = 21.43225 eV 2 --> A' + e( 37 - 38) = 21.43225 eV 2 --> A'' + e( 39 - 39) = 22.08665 eV 1 --> A' + e( 40 - 41) = 22.38408 eV 2 --> A' + e( 40 - 41) = 22.38408 eV 2 --> A'' + e( 42 - 42) = 23.06974 eV 1 --> A' + e( 43 - 44) = 23.28210 eV 2 --> A' + e( 43 - 44) = 23.28210 eV 2 --> A'' + e( 45 - 46) = 23.60506 eV 2 --> A' + e( 45 - 46) = 23.60506 eV 2 --> A'' + e( 47 - 48) = 24.34465 eV 2 --> 2 A' + e( 49 - 50) = 24.42875 eV 2 --> 2 A'' + e( 51 - 52) = 24.93506 eV 2 --> 2 A' + e( 53 - 54) = 25.02212 eV 2 --> A' + e( 53 - 54) = 25.02212 eV 2 --> A'' + e( 55 - 55) = 26.05859 eV 1 --> A'' + e( 56 - 57) = 27.05620 eV 2 --> A' + e( 56 - 57) = 27.05620 eV 2 --> A'' + e( 58 - 58) = 27.09009 eV 1 --> A' + e( 59 - 60) = 27.23786 eV 2 --> A' + e( 59 - 60) = 27.23786 eV 2 --> A'' + e( 61 - 61) = 27.36432 eV 1 --> A' + e( 62 - 63) = 27.39317 eV 2 --> A' + e( 62 - 63) = 27.39317 eV 2 --> A'' + e( 64 - 64) = 28.28896 eV 1 --> A' + e( 65 - 65) = 30.23647 eV 1 --> A' + e( 66 - 67) = 31.86482 eV 2 --> A' + e( 66 - 67) = 31.86482 eV 2 --> A'' + e( 68 - 68) = 33.60037 eV 1 --> A'' + e( 69 - 70) = 33.93901 eV 2 --> A' + e( 69 - 70) = 33.93901 eV 2 --> A'' + e( 71 - 72) = 34.23479 eV 2 --> 2 A' + e( 73 - 73) = 34.51726 eV 1 --> A' + e( 74 - 75) = 35.17399 eV 2 --> 2 A' + e( 76 - 77) = 35.41784 eV 2 --> A' + e( 76 - 77) = 35.41784 eV 2 --> A'' + e( 78 - 79) = 36.69098 eV 2 --> A' + e( 78 - 79) = 36.69098 eV 2 --> A'' + e( 80 - 80) = 36.89912 eV 1 --> A'' + e( 81 - 81) = 36.96788 eV 1 --> A' + e( 82 - 82) = 38.29513 eV 1 --> A' + e( 83 - 84) = 40.15819 eV 2 --> A' + e( 83 - 84) = 40.15819 eV 2 --> A'' + e( 85 - 86) = 40.84295 eV 2 --> 2 A'' + e( 87 - 88) = 41.06562 eV 2 --> A' + e( 87 - 88) = 41.06562 eV 2 --> A'' + e( 89 - 90) = 42.65774 eV 2 --> 2 A' + e( 91 - 92) = 44.84900 eV 2 --> A' + e( 91 - 92) = 44.84900 eV 2 --> A'' + e( 93 - 93) = 45.80739 eV 1 --> A' + e( 94 - 94) = 45.82800 eV 1 --> A' + e( 95 - 96) = 46.69152 eV 2 --> A' + e( 95 - 96) = 46.69152 eV 2 --> A'' + e( 97 - 97) = 47.12388 eV 1 --> A' + e( 98 - 99) = 49.97705 eV 2 --> A' + e( 98 - 99) = 49.97705 eV 2 --> A'' + e(100 -101) = 50.45865 eV 2 --> 2 A'' + e(102 -103) = 52.81376 eV 2 --> 2 A'' + e(104 -104) = 52.97183 eV 1 --> A' + e(105 -106) = 53.49858 eV 2 --> 2 A' + e(107 -108) = 53.63962 eV 2 --> A' + e(107 -108) = 53.63962 eV 2 --> A'' + e(109 -109) = 53.95266 eV 1 --> A'' + e(110 -110) = 54.16480 eV 1 --> A' + e(111 -112) = 54.26593 eV 2 --> A' + e(111 -112) = 54.26593 eV 2 --> A'' + e(113 -114) = 54.33031 eV 2 --> A' + e(113 -114) = 54.33031 eV 2 --> A'' + e(115 -116) = 55.22229 eV 2 --> A' + e(115 -116) = 55.22229 eV 2 --> A'' + e(117 -118) = 55.76797 eV 2 --> 2 A' + e(119 -119) = 56.50015 eV 1 --> A' + e(120 -120) = 57.13746 eV 1 --> A'' + e(121 -122) = 57.66836 eV 2 --> A' + e(121 -122) = 57.66836 eV 2 --> A'' + e(123 -123) = 57.91683 eV 1 --> A'' + e(124 -125) = 58.09264 eV 2 --> A' + e(124 -125) = 58.09264 eV 2 --> A'' + e(126 -127) = 58.22308 eV 2 --> 2 A' + e(128 -128) = 58.99358 eV 1 --> A' + e(129 -129) = 59.40631 eV 1 --> A' + e(130 -130) = 60.74315 eV 1 --> A' + e(131 -132) = 60.97221 eV 2 --> A' + e(131 -132) = 60.97221 eV 2 --> A'' + e(133 -134) = 63.22085 eV 2 --> A' + e(133 -134) = 63.22085 eV 2 --> A'' + e(135 -135) = 63.43009 eV 1 --> A'' + e(136 -137) = 63.44691 eV 2 --> A' + e(136 -137) = 63.44691 eV 2 --> A'' + e(138 -139) = 64.86397 eV 2 --> 2 A' + e(140 -141) = 65.81045 eV 2 --> A' + e(140 -141) = 65.81045 eV 2 --> A'' + e(142 -142) = 66.52937 eV 1 --> A' + e(143 -144) = 66.87008 eV 2 --> A' + e(143 -144) = 66.87008 eV 2 --> A'' + e(145 -145) = 67.60007 eV 1 --> A'' + e(146 -147) = 67.68029 eV 2 --> A' + e(146 -147) = 67.68029 eV 2 --> A'' + e(148 -149) = 68.18745 eV 2 --> A' + e(148 -149) = 68.18745 eV 2 --> A'' + e(150 -151) = 68.22676 eV 2 --> 2 A'' + e(152 -153) = 69.51618 eV 2 --> A' + e(152 -153) = 69.51618 eV 2 --> A'' + e(154 -155) = 71.16079 eV 2 --> A' + e(154 -155) = 71.16079 eV 2 --> A'' + e(156 -156) = 71.17695 eV 1 --> A' + e(157 -158) = 71.27200 eV 2 --> A' + e(157 -158) = 71.27200 eV 2 --> A'' + e(159 -159) = 71.48632 eV 1 --> A'' + e(160 -160) = 71.93249 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33750, 0.33750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.03438 eV 1 --> A' + e( 2 - 3) = -5.35979 eV 2 --> 2 A' + e( 4 - 5) = -3.18066 eV 2 --> A' + e( 4 - 5) = -3.18066 eV 2 --> A'' + e( 6 - 6) = -0.75825 eV 1 --> A' + e( 7 - 8) = -0.51504 eV 2 --> A' + e( 7 - 8) = -0.51504 eV 2 --> A'' + e( 9 - 10) = 1.68309 eV 2 --> A' + e( 9 - 10) = 1.68309 eV 2 --> A'' + e( 11 - 11) = 2.47726 eV 1 --> A' + e( 12 - 12) = 4.01869 eV 1 --> A' + e( 13 - 14) = 4.68474 eV 2 --> A' + e( 13 - 14) = 4.68474 eV 2 --> A'' + e( 15 - 16) = 5.48677 eV 2 --> A' + e( 15 - 16) = 5.48677 eV 2 --> A'' + e( 17 - 18) = 6.05091 eV 2 --> A' + e( 17 - 18) = 6.05091 eV 2 --> A'' + e( 19 - 20) = 6.24586 eV 2 --> 2 A' + e( 21 - 22) = 7.38773 eV 2 --> A' + e( 21 - 22) = 7.38773 eV 2 --> A'' + e( 23 - 23) = 7.60175 eV 1 --> A' + e( 24 - 24) = 8.49855 eV 1 --> A' + e( 25 - 26) = 8.64478 eV 2 --> A' + e( 25 - 26) = 8.64478 eV 2 --> A'' + e( 27 - 27) = 8.73048 eV 1 --> A'' + e( 28 - 29) = 9.53494 eV 2 --> 2 A'' + e( 30 - 31) = 9.94706 eV 2 --> 2 A' + e( 32 - 32) = 11.98282 eV 1 --> A'' + e( 33 - 34) = 19.39069 eV 2 --> 2 A' + e( 35 - 35) = 19.82685 eV 1 --> A' + e( 36 - 36) = 21.10968 eV 1 --> A'' + e( 37 - 38) = 21.21088 eV 2 --> A' + e( 37 - 38) = 21.21088 eV 2 --> A'' + e( 39 - 39) = 22.07121 eV 1 --> A' + e( 40 - 41) = 22.27346 eV 2 --> A' + e( 40 - 41) = 22.27346 eV 2 --> A'' + e( 42 - 42) = 22.86205 eV 1 --> A' + e( 43 - 44) = 23.42523 eV 2 --> A' + e( 43 - 44) = 23.42523 eV 2 --> A'' + e( 45 - 46) = 23.50612 eV 2 --> A' + e( 45 - 46) = 23.50612 eV 2 --> A'' + e( 47 - 48) = 24.24706 eV 2 --> 2 A' + e( 49 - 50) = 24.33080 eV 2 --> 2 A'' + e( 51 - 52) = 24.87550 eV 2 --> A' + e( 51 - 52) = 24.87550 eV 2 --> A'' + e( 53 - 54) = 25.14387 eV 2 --> 2 A' + e( 55 - 55) = 26.28263 eV 1 --> A'' + e( 56 - 56) = 27.07791 eV 1 --> A' + e( 57 - 57) = 27.10533 eV 1 --> A' + e( 58 - 59) = 27.15072 eV 2 --> A' + e( 58 - 59) = 27.15072 eV 2 --> A'' + e( 60 - 61) = 27.37854 eV 2 --> A' + e( 60 - 61) = 27.37854 eV 2 --> A'' + e( 62 - 63) = 27.55158 eV 2 --> A' + e( 62 - 63) = 27.55158 eV 2 --> A'' + e( 64 - 64) = 28.37696 eV 1 --> A' + e( 65 - 65) = 30.36198 eV 1 --> A' + e( 66 - 67) = 31.68533 eV 2 --> A' + e( 66 - 67) = 31.68533 eV 2 --> A'' + e( 68 - 68) = 33.63868 eV 1 --> A'' + e( 69 - 70) = 34.07345 eV 2 --> A' + e( 69 - 70) = 34.07345 eV 2 --> A'' + e( 71 - 72) = 34.33526 eV 2 --> 2 A' + e( 73 - 73) = 34.50493 eV 1 --> A' + e( 74 - 75) = 35.11055 eV 2 --> 2 A' + e( 76 - 77) = 35.48142 eV 2 --> A' + e( 76 - 77) = 35.48142 eV 2 --> A'' + e( 78 - 79) = 36.79421 eV 2 --> A' + e( 78 - 79) = 36.79421 eV 2 --> A'' + e( 80 - 80) = 36.87614 eV 1 --> A' + e( 81 - 81) = 37.18450 eV 1 --> A'' + e( 82 - 82) = 38.24596 eV 1 --> A' + e( 83 - 84) = 40.49018 eV 2 --> A' + e( 83 - 84) = 40.49018 eV 2 --> A'' + e( 85 - 86) = 40.66663 eV 2 --> 2 A'' + e( 87 - 88) = 40.87473 eV 2 --> A' + e( 87 - 88) = 40.87473 eV 2 --> A'' + e( 89 - 90) = 42.35458 eV 2 --> 2 A' + e( 91 - 92) = 44.65231 eV 2 --> A' + e( 91 - 92) = 44.65231 eV 2 --> A'' + e( 93 - 93) = 45.56548 eV 1 --> A' + e( 94 - 94) = 45.58069 eV 1 --> A' + e( 95 - 96) = 46.67648 eV 2 --> A' + e( 95 - 96) = 46.67648 eV 2 --> A'' + e( 97 - 97) = 47.20508 eV 1 --> A' + e( 98 - 99) = 50.09196 eV 2 --> A' + e( 98 - 99) = 50.09196 eV 2 --> A'' + e(100 -101) = 50.96931 eV 2 --> 2 A'' + e(102 -103) = 52.58807 eV 2 --> 2 A'' + e(104 -104) = 53.25552 eV 1 --> A' + e(105 -106) = 53.42787 eV 2 --> A' + e(105 -106) = 53.42787 eV 2 --> A'' + e(107 -107) = 53.81722 eV 1 --> A'' + e(108 -109) = 53.88201 eV 2 --> 2 A' + e(110 -111) = 54.10027 eV 2 --> A' + e(110 -111) = 54.10027 eV 2 --> A'' + e(112 -113) = 54.28600 eV 2 --> A' + e(112 -113) = 54.28600 eV 2 --> A'' + e(114 -114) = 54.42103 eV 1 --> A' + e(115 -116) = 55.15531 eV 2 --> A' + e(115 -116) = 55.15531 eV 2 --> A'' + e(117 -118) = 56.05299 eV 2 --> 2 A' + e(119 -119) = 56.44525 eV 1 --> A'' + e(120 -120) = 56.64604 eV 1 --> A' + e(121 -122) = 57.32524 eV 2 --> A' + e(121 -122) = 57.32524 eV 2 --> A'' + e(123 -124) = 57.99653 eV 2 --> 2 A' + e(125 -125) = 58.08508 eV 1 --> A'' + e(126 -127) = 58.33453 eV 2 --> A' + e(126 -127) = 58.33453 eV 2 --> A'' + e(128 -128) = 59.16238 eV 1 --> A' + e(129 -129) = 59.80184 eV 1 --> A' + e(130 -130) = 60.07953 eV 1 --> A' + e(131 -132) = 61.25017 eV 2 --> A' + e(131 -132) = 61.25017 eV 2 --> A'' + e(133 -134) = 63.02714 eV 2 --> A' + e(133 -134) = 63.02714 eV 2 --> A'' + e(135 -135) = 63.13508 eV 1 --> A'' + e(136 -137) = 63.70493 eV 2 --> A' + e(136 -137) = 63.70493 eV 2 --> A'' + e(138 -139) = 64.98060 eV 2 --> 2 A' + e(140 -141) = 66.06958 eV 2 --> A' + e(140 -141) = 66.06958 eV 2 --> A'' + e(142 -142) = 66.29614 eV 1 --> A' + e(143 -144) = 66.40232 eV 2 --> A' + e(143 -144) = 66.40232 eV 2 --> A'' + e(145 -145) = 67.14570 eV 1 --> A'' + e(146 -147) = 67.86624 eV 2 --> A' + e(146 -147) = 67.86624 eV 2 --> A'' + e(148 -149) = 68.09942 eV 2 --> A' + e(148 -149) = 68.09942 eV 2 --> A'' + e(150 -151) = 68.45248 eV 2 --> 2 A'' + e(152 -153) = 69.71279 eV 2 --> A' + e(152 -153) = 69.71279 eV 2 --> A'' + e(154 -155) = 70.81059 eV 2 --> A' + e(154 -155) = 70.81059 eV 2 --> A'' + e(156 -156) = 71.36662 eV 1 --> A' + e(157 -158) = 71.48960 eV 2 --> A' + e(157 -158) = 71.48960 eV 2 --> A'' + e(159 -159) = 71.84534 eV 1 --> A'' + e(160 -160) = 71.94334 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32500, 0.32500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.18369 eV 1 --> A' + e( 2 - 3) = -5.28518 eV 2 --> 2 A' + e( 4 - 5) = -3.10659 eV 2 --> A' + e( 4 - 5) = -3.10659 eV 2 --> A'' + e( 6 - 7) = -0.64315 eV 2 --> A' + e( 6 - 7) = -0.64315 eV 2 --> A'' + e( 8 - 8) = -0.55320 eV 1 --> A' + e( 9 - 10) = 1.58967 eV 2 --> A' + e( 9 - 10) = 1.58967 eV 2 --> A'' + e( 11 - 11) = 2.34191 eV 1 --> A' + e( 12 - 12) = 3.96117 eV 1 --> A' + e( 13 - 14) = 4.66964 eV 2 --> A' + e( 13 - 14) = 4.66964 eV 2 --> A'' + e( 15 - 16) = 5.68914 eV 2 --> A' + e( 15 - 16) = 5.68914 eV 2 --> A'' + e( 17 - 18) = 5.96761 eV 2 --> 2 A' + e( 19 - 20) = 6.09297 eV 2 --> A' + e( 19 - 20) = 6.09297 eV 2 --> A'' + e( 21 - 22) = 7.58234 eV 2 --> A' + e( 21 - 22) = 7.58234 eV 2 --> A'' + e( 23 - 23) = 7.85202 eV 1 --> A' + e( 24 - 25) = 8.44648 eV 2 --> A' + e( 24 - 25) = 8.44648 eV 2 --> A'' + e( 26 - 26) = 8.61816 eV 1 --> A'' + e( 27 - 27) = 8.72978 eV 1 --> A' + e( 28 - 29) = 9.57662 eV 2 --> 2 A'' + e( 30 - 31) = 9.98407 eV 2 --> 2 A' + e( 32 - 32) = 12.08858 eV 1 --> A'' + e( 33 - 34) = 19.55352 eV 2 --> 2 A' + e( 35 - 35) = 19.71574 eV 1 --> A' + e( 36 - 36) = 20.96140 eV 1 --> A'' + e( 37 - 38) = 20.99130 eV 2 --> A' + e( 37 - 38) = 20.99130 eV 2 --> A'' + e( 39 - 39) = 22.04254 eV 1 --> A' + e( 40 - 41) = 22.17222 eV 2 --> A' + e( 40 - 41) = 22.17222 eV 2 --> A'' + e( 42 - 42) = 22.65753 eV 1 --> A' + e( 43 - 44) = 23.41241 eV 2 --> A' + e( 43 - 44) = 23.41241 eV 2 --> A'' + e( 45 - 46) = 23.44735 eV 2 --> A' + e( 45 - 46) = 23.44735 eV 2 --> A'' + e( 47 - 48) = 24.14660 eV 2 --> 2 A' + e( 49 - 50) = 24.22915 eV 2 --> 2 A'' + e( 51 - 52) = 24.85834 eV 2 --> A' + e( 51 - 52) = 24.85834 eV 2 --> A'' + e( 53 - 54) = 25.36961 eV 2 --> 2 A' + e( 55 - 55) = 26.50593 eV 1 --> A'' + e( 56 - 56) = 26.73163 eV 1 --> A' + e( 57 - 57) = 27.12215 eV 1 --> A' + e( 58 - 59) = 27.20817 eV 2 --> A' + e( 58 - 59) = 27.20817 eV 2 --> A'' + e( 60 - 61) = 27.52037 eV 2 --> A' + e( 60 - 61) = 27.52037 eV 2 --> A'' + e( 62 - 63) = 27.70657 eV 2 --> A' + e( 62 - 63) = 27.70657 eV 2 --> A'' + e( 64 - 64) = 28.47274 eV 1 --> A' + e( 65 - 65) = 30.54653 eV 1 --> A' + e( 66 - 67) = 31.54869 eV 2 --> A' + e( 66 - 67) = 31.54869 eV 2 --> A'' + e( 68 - 68) = 33.69292 eV 1 --> A'' + e( 69 - 70) = 34.21421 eV 2 --> A' + e( 69 - 70) = 34.21421 eV 2 --> A'' + e( 71 - 72) = 34.44074 eV 2 --> 2 A' + e( 73 - 73) = 34.47837 eV 1 --> A' + e( 74 - 75) = 35.04756 eV 2 --> 2 A' + e( 76 - 77) = 35.53490 eV 2 --> A' + e( 76 - 77) = 35.53490 eV 2 --> A'' + e( 78 - 78) = 36.79484 eV 1 --> A' + e( 79 - 80) = 36.89481 eV 2 --> A' + e( 79 - 80) = 36.89481 eV 2 --> A'' + e( 81 - 81) = 37.47955 eV 1 --> A'' + e( 82 - 82) = 38.19453 eV 1 --> A' + e( 83 - 84) = 40.50364 eV 2 --> 2 A'' + e( 85 - 86) = 40.69789 eV 2 --> A' + e( 85 - 86) = 40.69789 eV 2 --> A'' + e( 87 - 88) = 40.83437 eV 2 --> A' + e( 87 - 88) = 40.83437 eV 2 --> A'' + e( 89 - 90) = 42.06176 eV 2 --> 2 A' + e( 91 - 92) = 44.42253 eV 2 --> A' + e( 91 - 92) = 44.42253 eV 2 --> A'' + e( 93 - 93) = 45.30956 eV 1 --> A' + e( 94 - 94) = 45.34339 eV 1 --> A' + e( 95 - 96) = 46.65726 eV 2 --> A' + e( 95 - 96) = 46.65726 eV 2 --> A'' + e( 97 - 97) = 47.28626 eV 1 --> A' + e( 98 - 99) = 50.22179 eV 2 --> A' + e( 98 - 99) = 50.22179 eV 2 --> A'' + e(100 -101) = 51.45447 eV 2 --> 2 A'' + e(102 -103) = 52.39793 eV 2 --> 2 A'' + e(104 -105) = 53.18128 eV 2 --> A' + e(104 -105) = 53.18128 eV 2 --> A'' + e(106 -106) = 53.54237 eV 1 --> A' + e(107 -107) = 53.68569 eV 1 --> A'' + e(108 -109) = 53.86957 eV 2 --> A' + e(108 -109) = 53.86957 eV 2 --> A'' + e(110 -111) = 54.23357 eV 2 --> 2 A' + e(112 -113) = 54.32659 eV 2 --> A' + e(112 -113) = 54.32659 eV 2 --> A'' + e(114 -114) = 54.70914 eV 1 --> A' + e(115 -116) = 55.17119 eV 2 --> A' + e(115 -116) = 55.17119 eV 2 --> A'' + e(117 -117) = 55.75714 eV 1 --> A'' + e(118 -119) = 56.38451 eV 2 --> 2 A' + e(120 -120) = 56.80272 eV 1 --> A' + e(121 -122) = 56.96023 eV 2 --> A' + e(121 -122) = 56.96023 eV 2 --> A'' + e(123 -124) = 57.74723 eV 2 --> 2 A' + e(125 -125) = 58.25093 eV 1 --> A'' + e(126 -127) = 58.57840 eV 2 --> A' + e(126 -127) = 58.57840 eV 2 --> A'' + e(128 -128) = 59.28671 eV 1 --> A' + e(129 -129) = 59.42232 eV 1 --> A' + e(130 -130) = 60.20349 eV 1 --> A' + e(131 -132) = 61.51902 eV 2 --> A' + e(131 -132) = 61.51902 eV 2 --> A'' + e(133 -133) = 62.82137 eV 1 --> A'' + e(134 -135) = 62.84049 eV 2 --> A' + e(134 -135) = 62.84049 eV 2 --> A'' + e(136 -137) = 63.96751 eV 2 --> A' + e(136 -137) = 63.96751 eV 2 --> A'' + e(138 -139) = 65.11038 eV 2 --> 2 A' + e(140 -141) = 65.90920 eV 2 --> A' + e(140 -141) = 65.90920 eV 2 --> A'' + e(142 -142) = 66.10278 eV 1 --> A' + e(143 -144) = 66.29255 eV 2 --> A' + e(143 -144) = 66.29255 eV 2 --> A'' + e(145 -145) = 66.69430 eV 1 --> A'' + e(146 -147) = 68.02841 eV 2 --> A' + e(146 -147) = 68.02841 eV 2 --> A'' + e(148 -149) = 68.10616 eV 2 --> A' + e(148 -149) = 68.10616 eV 2 --> A'' + e(150 -151) = 68.67902 eV 2 --> 2 A'' + e(152 -153) = 69.85472 eV 2 --> A' + e(152 -153) = 69.85472 eV 2 --> A'' + e(154 -155) = 70.46128 eV 2 --> A' + e(154 -155) = 70.46128 eV 2 --> A'' + e(156 -156) = 71.57322 eV 1 --> A' + e(157 -158) = 71.74613 eV 2 --> A' + e(157 -158) = 71.74613 eV 2 --> A'' + e(159 -159) = 71.93925 eV 1 --> A' + e(160 -160) = 71.95463 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31250, 0.31250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.32770 eV 1 --> A' + e( 2 - 3) = -5.20521 eV 2 --> 2 A' + e( 4 - 5) = -3.02711 eV 2 --> A' + e( 4 - 5) = -3.02711 eV 2 --> A'' + e( 6 - 7) = -0.76790 eV 2 --> A' + e( 6 - 7) = -0.76790 eV 2 --> A'' + e( 8 - 8) = -0.35811 eV 1 --> A' + e( 9 - 10) = 1.49259 eV 2 --> A' + e( 9 - 10) = 1.49259 eV 2 --> A'' + e( 11 - 11) = 2.21152 eV 1 --> A' + e( 12 - 12) = 3.92144 eV 1 --> A' + e( 13 - 14) = 4.64711 eV 2 --> A' + e( 13 - 14) = 4.64711 eV 2 --> A'' + e( 15 - 16) = 5.68568 eV 2 --> 2 A' + e( 17 - 18) = 5.90191 eV 2 --> A' + e( 17 - 18) = 5.90191 eV 2 --> A'' + e( 19 - 20) = 6.13720 eV 2 --> A' + e( 19 - 20) = 6.13720 eV 2 --> A'' + e( 21 - 22) = 7.77493 eV 2 --> A' + e( 21 - 22) = 7.77493 eV 2 --> A'' + e( 23 - 23) = 8.10508 eV 1 --> A' + e( 24 - 25) = 8.25231 eV 2 --> A' + e( 24 - 25) = 8.25231 eV 2 --> A'' + e( 26 - 26) = 8.50883 eV 1 --> A'' + e( 27 - 27) = 8.96262 eV 1 --> A' + e( 28 - 29) = 9.61981 eV 2 --> 2 A'' + e( 30 - 31) = 10.01974 eV 2 --> 2 A' + e( 32 - 32) = 12.19068 eV 1 --> A'' + e( 33 - 33) = 19.60750 eV 1 --> A' + e( 34 - 35) = 19.71297 eV 2 --> 2 A' + e( 36 - 37) = 20.77444 eV 2 --> A' + e( 36 - 37) = 20.77444 eV 2 --> A'' + e( 38 - 38) = 20.81811 eV 1 --> A'' + e( 39 - 39) = 22.00077 eV 1 --> A' + e( 40 - 41) = 22.07857 eV 2 --> A' + e( 40 - 41) = 22.07857 eV 2 --> A'' + e( 42 - 42) = 22.45618 eV 1 --> A' + e( 43 - 44) = 23.31798 eV 2 --> A' + e( 43 - 44) = 23.31798 eV 2 --> A'' + e( 45 - 46) = 23.33358 eV 2 --> A' + e( 45 - 46) = 23.33358 eV 2 --> A'' + e( 47 - 48) = 24.04193 eV 2 --> 2 A' + e( 49 - 50) = 24.12177 eV 2 --> 2 A'' + e( 51 - 52) = 24.98511 eV 2 --> A' + e( 51 - 52) = 24.98511 eV 2 --> A'' + e( 53 - 54) = 25.60835 eV 2 --> 2 A' + e( 55 - 55) = 26.34601 eV 1 --> A' + e( 56 - 56) = 26.72807 eV 1 --> A'' + e( 57 - 57) = 27.13917 eV 1 --> A' + e( 58 - 59) = 27.21490 eV 2 --> A' + e( 58 - 59) = 27.21490 eV 2 --> A'' + e( 60 - 61) = 27.65883 eV 2 --> A' + e( 60 - 61) = 27.65883 eV 2 --> A'' + e( 62 - 63) = 27.85794 eV 2 --> A' + e( 62 - 63) = 27.85794 eV 2 --> A'' + e( 64 - 64) = 28.56914 eV 1 --> A' + e( 65 - 65) = 30.77037 eV 1 --> A' + e( 66 - 67) = 31.45965 eV 2 --> A' + e( 66 - 67) = 31.45965 eV 2 --> A'' + e( 68 - 68) = 33.76319 eV 1 --> A'' + e( 69 - 70) = 34.36032 eV 2 --> A' + e( 69 - 70) = 34.36032 eV 2 --> A'' + e( 71 - 71) = 34.43897 eV 1 --> A' + e( 72 - 73) = 34.54504 eV 2 --> 2 A' + e( 74 - 75) = 34.98989 eV 2 --> 2 A' + e( 76 - 77) = 35.57964 eV 2 --> A' + e( 76 - 77) = 35.57964 eV 2 --> A'' + e( 78 - 78) = 36.72615 eV 1 --> A' + e( 79 - 80) = 36.98575 eV 2 --> A' + e( 79 - 80) = 36.98575 eV 2 --> A'' + e( 81 - 81) = 37.78390 eV 1 --> A'' + e( 82 - 82) = 38.13721 eV 1 --> A' + e( 83 - 84) = 40.35373 eV 2 --> 2 A'' + e( 85 - 86) = 40.52919 eV 2 --> A' + e( 85 - 86) = 40.52919 eV 2 --> A'' + e( 87 - 88) = 41.18646 eV 2 --> A' + e( 87 - 88) = 41.18646 eV 2 --> A'' + e( 89 - 90) = 41.77955 eV 2 --> 2 A' + e( 91 - 92) = 44.16281 eV 2 --> A' + e( 91 - 92) = 44.16281 eV 2 --> A'' + e( 93 - 93) = 45.04428 eV 1 --> A' + e( 94 - 94) = 45.11602 eV 1 --> A' + e( 95 - 96) = 46.63371 eV 2 --> A' + e( 95 - 96) = 46.63371 eV 2 --> A'' + e( 97 - 97) = 47.36511 eV 1 --> A' + e( 98 - 99) = 50.36752 eV 2 --> A' + e( 98 - 99) = 50.36752 eV 2 --> A'' + e(100 -101) = 51.74345 eV 2 --> 2 A'' + e(102 -103) = 52.41211 eV 2 --> 2 A'' + e(104 -105) = 52.90459 eV 2 --> A' + e(104 -105) = 52.90459 eV 2 --> A'' + e(106 -106) = 53.55819 eV 1 --> A'' + e(107 -108) = 53.64066 eV 2 --> A' + e(107 -108) = 53.64066 eV 2 --> A'' + e(109 -109) = 53.83331 eV 1 --> A' + e(110 -111) = 54.38797 eV 2 --> A' + e(110 -111) = 54.38797 eV 2 --> A'' + e(112 -113) = 54.55175 eV 2 --> 2 A' + e(114 -114) = 55.02237 eV 1 --> A' + e(115 -115) = 55.07386 eV 1 --> A'' + e(116 -117) = 55.25430 eV 2 --> A' + e(116 -117) = 55.25430 eV 2 --> A'' + e(118 -119) = 56.57027 eV 2 --> A' + e(118 -119) = 56.57027 eV 2 --> A'' + e(120 -121) = 56.75077 eV 2 --> 2 A' + e(122 -122) = 56.96887 eV 1 --> A' + e(123 -124) = 57.48414 eV 2 --> 2 A' + e(125 -125) = 58.41405 eV 1 --> A'' + e(126 -126) = 58.77246 eV 1 --> A' + e(127 -128) = 58.82355 eV 2 --> A' + e(127 -128) = 58.82355 eV 2 --> A'' + e(129 -129) = 59.36643 eV 1 --> A' + e(130 -130) = 60.60397 eV 1 --> A' + e(131 -132) = 61.77795 eV 2 --> A' + e(131 -132) = 61.77795 eV 2 --> A'' + e(133 -133) = 62.48590 eV 1 --> A'' + e(134 -135) = 62.66275 eV 2 --> A' + e(134 -135) = 62.66275 eV 2 --> A'' + e(136 -137) = 64.22881 eV 2 --> A' + e(136 -137) = 64.22881 eV 2 --> A'' + e(138 -139) = 65.25132 eV 2 --> 2 A' + e(140 -141) = 65.39483 eV 2 --> A' + e(140 -141) = 65.39483 eV 2 --> A'' + e(142 -142) = 65.95136 eV 1 --> A' + e(143 -143) = 66.25509 eV 1 --> A'' + e(144 -145) = 66.49568 eV 2 --> A' + e(144 -145) = 66.49568 eV 2 --> A'' + e(146 -147) = 67.97505 eV 2 --> A' + e(146 -147) = 67.97505 eV 2 --> A'' + e(148 -149) = 68.36389 eV 2 --> A' + e(148 -149) = 68.36389 eV 2 --> A'' + e(150 -151) = 68.90350 eV 2 --> 2 A'' + e(152 -153) = 69.93218 eV 2 --> A' + e(152 -153) = 69.93218 eV 2 --> A'' + e(154 -155) = 70.11394 eV 2 --> A' + e(154 -155) = 70.11394 eV 2 --> A'' + e(156 -156) = 71.37058 eV 1 --> A'' + e(157 -157) = 71.79805 eV 1 --> A' + e(158 -158) = 71.90732 eV 1 --> A' + e(159 -159) = 71.96360 eV 1 --> A' + e(160 -160) = 72.05011 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.30000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.46624 eV 1 --> A' + e( 2 - 3) = -5.11992 eV 2 --> 2 A' + e( 4 - 5) = -2.94238 eV 2 --> A' + e( 4 - 5) = -2.94238 eV 2 --> A'' + e( 6 - 7) = -0.88836 eV 2 --> A' + e( 6 - 7) = -0.88836 eV 2 --> A'' + e( 8 - 8) = -0.17530 eV 1 --> A' + e( 9 - 10) = 1.39366 eV 2 --> A' + e( 9 - 10) = 1.39366 eV 2 --> A'' + e( 11 - 11) = 2.08608 eV 1 --> A' + e( 12 - 12) = 3.90156 eV 1 --> A' + e( 13 - 14) = 4.61541 eV 2 --> A' + e( 13 - 14) = 4.61541 eV 2 --> A'' + e( 15 - 16) = 5.40140 eV 2 --> 2 A' + e( 17 - 18) = 6.12101 eV 2 --> A' + e( 17 - 18) = 6.12101 eV 2 --> A'' + e( 19 - 20) = 6.18337 eV 2 --> A' + e( 19 - 20) = 6.18337 eV 2 --> A'' + e( 21 - 22) = 7.96509 eV 2 --> A' + e( 21 - 22) = 7.96509 eV 2 --> A'' + e( 23 - 24) = 8.06452 eV 2 --> A' + e( 23 - 24) = 8.06452 eV 2 --> A'' + e( 25 - 25) = 8.36127 eV 1 --> A' + e( 26 - 26) = 8.40264 eV 1 --> A'' + e( 27 - 27) = 9.19705 eV 1 --> A' + e( 28 - 29) = 9.66498 eV 2 --> 2 A'' + e( 30 - 31) = 10.05465 eV 2 --> 2 A' + e( 32 - 32) = 12.28896 eV 1 --> A'' + e( 33 - 33) = 19.50233 eV 1 --> A' + e( 34 - 35) = 19.86836 eV 2 --> 2 A' + e( 36 - 37) = 20.56062 eV 2 --> A' + e( 36 - 37) = 20.56062 eV 2 --> A'' + e( 38 - 38) = 20.67846 eV 1 --> A'' + e( 39 - 39) = 21.94625 eV 1 --> A' + e( 40 - 41) = 21.99345 eV 2 --> A' + e( 40 - 41) = 21.99345 eV 2 --> A'' + e( 42 - 42) = 22.25713 eV 1 --> A' + e( 43 - 44) = 23.12883 eV 2 --> A' + e( 43 - 44) = 23.12883 eV 2 --> A'' + e( 45 - 46) = 23.22581 eV 2 --> A' + e( 45 - 46) = 23.22581 eV 2 --> A'' + e( 47 - 48) = 23.93513 eV 2 --> 2 A' + e( 49 - 50) = 24.01014 eV 2 --> 2 A'' + e( 51 - 52) = 25.20931 eV 2 --> A' + e( 51 - 52) = 25.20931 eV 2 --> A'' + e( 53 - 54) = 25.85790 eV 2 --> 2 A' + e( 55 - 55) = 25.93514 eV 1 --> A' + e( 56 - 56) = 26.94857 eV 1 --> A'' + e( 57 - 57) = 27.15603 eV 1 --> A' + e( 58 - 59) = 27.16648 eV 2 --> A' + e( 58 - 59) = 27.16648 eV 2 --> A'' + e( 60 - 61) = 27.79258 eV 2 --> A' + e( 60 - 61) = 27.79258 eV 2 --> A'' + e( 62 - 63) = 28.00466 eV 2 --> A' + e( 62 - 63) = 28.00466 eV 2 --> A'' + e( 64 - 64) = 28.66589 eV 1 --> A' + e( 65 - 65) = 31.02044 eV 1 --> A' + e( 66 - 67) = 31.42432 eV 2 --> A' + e( 66 - 67) = 31.42432 eV 2 --> A'' + e( 68 - 68) = 33.84959 eV 1 --> A'' + e( 69 - 69) = 34.38790 eV 1 --> A' + e( 70 - 71) = 34.51004 eV 2 --> A' + e( 70 - 71) = 34.51004 eV 2 --> A'' + e( 72 - 73) = 34.63528 eV 2 --> 2 A' + e( 74 - 75) = 34.95151 eV 2 --> 2 A' + e( 76 - 77) = 35.61662 eV 2 --> A' + e( 76 - 77) = 35.61662 eV 2 --> A'' + e( 78 - 78) = 36.67220 eV 1 --> A' + e( 79 - 80) = 37.07030 eV 2 --> A' + e( 79 - 80) = 37.07030 eV 2 --> A'' + e( 81 - 81) = 38.07461 eV 1 --> A' + e( 82 - 82) = 38.09727 eV 1 --> A'' + e( 83 - 84) = 40.21683 eV 2 --> 2 A'' + e( 85 - 86) = 40.37056 eV 2 --> A' + e( 85 - 86) = 40.37056 eV 2 --> A'' + e( 87 - 88) = 41.50813 eV 2 --> 2 A' + e( 89 - 90) = 41.54217 eV 2 --> A' + e( 89 - 90) = 41.54217 eV 2 --> A'' + e( 91 - 92) = 43.88087 eV 2 --> A' + e( 91 - 92) = 43.88087 eV 2 --> A'' + e( 93 - 93) = 44.77378 eV 1 --> A' + e( 94 - 94) = 44.89836 eV 1 --> A' + e( 95 - 96) = 46.60500 eV 2 --> A' + e( 95 - 96) = 46.60500 eV 2 --> A'' + e( 97 - 97) = 47.43933 eV 1 --> A' + e( 98 - 99) = 50.52968 eV 2 --> A' + e( 98 - 99) = 50.52968 eV 2 --> A'' + e(100 -101) = 51.65029 eV 2 --> 2 A'' + e(102 -103) = 52.60950 eV 2 --> A' + e(102 -103) = 52.60950 eV 2 --> A'' + e(104 -105) = 52.81793 eV 2 --> 2 A'' + e(106 -107) = 53.41633 eV 2 --> A' + e(106 -107) = 53.41633 eV 2 --> A'' + e(108 -108) = 53.43485 eV 1 --> A'' + e(109 -109) = 54.12916 eV 1 --> A' + e(110 -110) = 54.39604 eV 1 --> A'' + e(111 -112) = 54.46988 eV 2 --> A' + e(111 -112) = 54.46988 eV 2 --> A'' + e(113 -114) = 54.84013 eV 2 --> 2 A' + e(115 -115) = 55.35321 eV 1 --> A' + e(116 -117) = 55.38839 eV 2 --> A' + e(116 -117) = 55.38839 eV 2 --> A'' + e(118 -119) = 56.16048 eV 2 --> A' + e(118 -119) = 56.16048 eV 2 --> A'' + e(120 -121) = 57.00448 eV 2 --> 2 A' + e(122 -122) = 57.14381 eV 1 --> A' + e(123 -124) = 57.35001 eV 2 --> 2 A' + e(125 -125) = 58.13194 eV 1 --> A' + e(126 -126) = 58.57032 eV 1 --> A'' + e(127 -128) = 59.06831 eV 2 --> A' + e(127 -128) = 59.06831 eV 2 --> A'' + e(129 -129) = 59.40407 eV 1 --> A' + e(130 -130) = 60.99904 eV 1 --> A' + e(131 -132) = 62.02735 eV 2 --> A' + e(131 -132) = 62.02735 eV 2 --> A'' + e(133 -133) = 62.12585 eV 1 --> A'' + e(134 -135) = 62.49487 eV 2 --> A' + e(134 -135) = 62.49487 eV 2 --> A'' + e(136 -137) = 64.48328 eV 2 --> A' + e(136 -137) = 64.48328 eV 2 --> A'' + e(138 -139) = 64.86273 eV 2 --> A' + e(138 -139) = 64.86273 eV 2 --> A'' + e(140 -141) = 65.40365 eV 2 --> 2 A' + e(142 -142) = 65.83645 eV 1 --> A'' + e(143 -143) = 65.84166 eV 1 --> A' + e(144 -145) = 66.69101 eV 2 --> A' + e(144 -145) = 66.69101 eV 2 --> A'' + e(146 -147) = 67.94550 eV 2 --> A' + e(146 -147) = 67.94550 eV 2 --> A'' + e(148 -149) = 68.62201 eV 2 --> A' + e(148 -149) = 68.62201 eV 2 --> A'' + e(150 -151) = 69.12411 eV 2 --> 2 A'' + e(152 -153) = 69.76933 eV 2 --> A' + e(152 -153) = 69.76933 eV 2 --> A'' + e(154 -155) = 69.94650 eV 2 --> A' + e(154 -155) = 69.94650 eV 2 --> A'' + e(156 -156) = 70.80184 eV 1 --> A'' + e(157 -157) = 71.83487 eV 1 --> A' + e(158 -158) = 71.89935 eV 1 --> A' + e(159 -159) = 72.04084 eV 1 --> A' + e(160 -160) = 72.39861 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28750, 0.28750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.59949 eV 1 --> A' + e( 2 - 3) = -5.02939 eV 2 --> 2 A' + e( 4 - 5) = -2.85213 eV 2 --> A' + e( 4 - 5) = -2.85213 eV 2 --> A'' + e( 6 - 7) = -1.00411 eV 2 --> A' + e( 6 - 7) = -1.00411 eV 2 --> A'' + e( 8 - 8) = -0.00717 eV 1 --> A' + e( 9 - 10) = 1.29454 eV 2 --> A' + e( 9 - 10) = 1.29454 eV 2 --> A'' + e( 11 - 11) = 1.96564 eV 1 --> A' + e( 12 - 12) = 3.90357 eV 1 --> A' + e( 13 - 14) = 4.57271 eV 2 --> A' + e( 13 - 14) = 4.57271 eV 2 --> A'' + e( 15 - 16) = 5.11564 eV 2 --> 2 A' + e( 17 - 18) = 6.23115 eV 2 --> A' + e( 17 - 18) = 6.23115 eV 2 --> A'' + e( 19 - 20) = 6.35053 eV 2 --> A' + e( 19 - 20) = 6.35053 eV 2 --> A'' + e( 21 - 22) = 7.88717 eV 2 --> A' + e( 21 - 22) = 7.88717 eV 2 --> A'' + e( 23 - 24) = 8.15303 eV 2 --> A' + e( 23 - 24) = 8.15303 eV 2 --> A'' + e( 25 - 25) = 8.29973 eV 1 --> A'' + e( 26 - 26) = 8.61990 eV 1 --> A' + e( 27 - 27) = 9.43216 eV 1 --> A' + e( 28 - 29) = 9.71191 eV 2 --> 2 A'' + e( 30 - 31) = 10.08891 eV 2 --> 2 A' + e( 32 - 32) = 12.38328 eV 1 --> A'' + e( 33 - 33) = 19.40043 eV 1 --> A' + e( 34 - 35) = 20.01919 eV 2 --> 2 A' + e( 36 - 37) = 20.35230 eV 2 --> A' + e( 36 - 37) = 20.35230 eV 2 --> A'' + e( 38 - 38) = 20.54538 eV 1 --> A'' + e( 39 - 39) = 21.87946 eV 1 --> A' + e( 40 - 41) = 21.91802 eV 2 --> A' + e( 40 - 41) = 21.91802 eV 2 --> A'' + e( 42 - 42) = 22.06203 eV 1 --> A' + e( 43 - 44) = 22.87841 eV 2 --> A' + e( 43 - 44) = 22.87841 eV 2 --> A'' + e( 45 - 46) = 23.13707 eV 2 --> A' + e( 45 - 46) = 23.13707 eV 2 --> A'' + e( 47 - 48) = 23.82702 eV 2 --> 2 A' + e( 49 - 50) = 23.89486 eV 2 --> 2 A'' + e( 51 - 52) = 25.48602 eV 2 --> A' + e( 51 - 52) = 25.48602 eV 2 --> A'' + e( 53 - 53) = 25.50831 eV 1 --> A' + e( 54 - 55) = 26.11581 eV 2 --> 2 A' + e( 56 - 57) = 27.06798 eV 2 --> A' + e( 56 - 57) = 27.06798 eV 2 --> A'' + e( 58 - 58) = 27.16697 eV 1 --> A'' + e( 59 - 59) = 27.17193 eV 1 --> A' + e( 60 - 61) = 27.92719 eV 2 --> A' + e( 60 - 61) = 27.92719 eV 2 --> A'' + e( 62 - 63) = 28.14789 eV 2 --> A' + e( 62 - 63) = 28.14789 eV 2 --> A'' + e( 64 - 64) = 28.76270 eV 1 --> A' + e( 65 - 65) = 31.28841 eV 1 --> A' + e( 66 - 67) = 31.44802 eV 2 --> A' + e( 66 - 67) = 31.44802 eV 2 --> A'' + e( 68 - 68) = 33.95219 eV 1 --> A'' + e( 69 - 69) = 34.32690 eV 1 --> A' + e( 70 - 71) = 34.66319 eV 2 --> A' + e( 70 - 71) = 34.66319 eV 2 --> A'' + e( 72 - 73) = 34.67879 eV 2 --> 2 A' + e( 74 - 75) = 34.96644 eV 2 --> 2 A' + e( 76 - 77) = 35.64831 eV 2 --> A' + e( 76 - 77) = 35.64831 eV 2 --> A'' + e( 78 - 78) = 36.63559 eV 1 --> A' + e( 79 - 80) = 37.15152 eV 2 --> A' + e( 79 - 80) = 37.15152 eV 2 --> A'' + e( 81 - 81) = 38.00739 eV 1 --> A' + e( 82 - 82) = 38.41936 eV 1 --> A'' + e( 83 - 84) = 40.09276 eV 2 --> 2 A'' + e( 85 - 86) = 40.22273 eV 2 --> A' + e( 85 - 86) = 40.22273 eV 2 --> A'' + e( 87 - 88) = 41.24754 eV 2 --> 2 A' + e( 89 - 90) = 41.89800 eV 2 --> A' + e( 89 - 90) = 41.89800 eV 2 --> A'' + e( 91 - 92) = 43.58339 eV 2 --> A' + e( 91 - 92) = 43.58339 eV 2 --> A'' + e( 93 - 93) = 44.50158 eV 1 --> A' + e( 94 - 94) = 44.69013 eV 1 --> A' + e( 95 - 96) = 46.57326 eV 2 --> A' + e( 95 - 96) = 46.57326 eV 2 --> A'' + e( 97 - 97) = 47.50653 eV 1 --> A' + e( 98 - 99) = 50.70794 eV 2 --> A' + e( 98 - 99) = 50.70794 eV 2 --> A'' + e(100 -101) = 51.43393 eV 2 --> 2 A'' + e(102 -103) = 52.30537 eV 2 --> A' + e(102 -103) = 52.30537 eV 2 --> A'' + e(104 -105) = 53.20024 eV 2 --> A' + e(104 -105) = 53.20024 eV 2 --> A'' + e(106 -106) = 53.31576 eV 1 --> A'' + e(107 -108) = 53.35727 eV 2 --> 2 A'' + e(109 -109) = 53.72422 eV 1 --> A'' + e(110 -110) = 54.43062 eV 1 --> A' + e(111 -112) = 54.57246 eV 2 --> A' + e(111 -112) = 54.57246 eV 2 --> A'' + e(113 -114) = 55.10339 eV 2 --> 2 A' + e(115 -116) = 55.56241 eV 2 --> A' + e(115 -116) = 55.56241 eV 2 --> A'' + e(117 -117) = 55.69827 eV 1 --> A' + e(118 -119) = 55.73589 eV 2 --> A' + e(118 -119) = 55.73589 eV 2 --> A'' + e(120 -121) = 56.77148 eV 2 --> 2 A' + e(122 -122) = 57.31418 eV 1 --> A' + e(123 -123) = 57.51133 eV 1 --> A' + e(124 -125) = 57.71336 eV 2 --> 2 A' + e(126 -126) = 58.72673 eV 1 --> A'' + e(127 -128) = 59.31541 eV 2 --> A' + e(127 -128) = 59.31541 eV 2 --> A'' + e(129 -129) = 59.40485 eV 1 --> A' + e(130 -130) = 61.38447 eV 1 --> A' + e(131 -131) = 61.73915 eV 1 --> A'' + e(132 -133) = 62.27159 eV 2 --> A' + e(132 -133) = 62.27159 eV 2 --> A'' + e(134 -135) = 62.33936 eV 2 --> A' + e(134 -135) = 62.33936 eV 2 --> A'' + e(136 -137) = 64.31902 eV 2 --> A' + e(136 -137) = 64.31902 eV 2 --> A'' + e(138 -139) = 64.72680 eV 2 --> A' + e(138 -139) = 64.72680 eV 2 --> A'' + e(140 -140) = 65.44450 eV 1 --> A'' + e(141 -142) = 65.56762 eV 2 --> 2 A' + e(143 -143) = 65.77097 eV 1 --> A' + e(144 -145) = 66.89808 eV 2 --> A' + e(144 -145) = 66.89808 eV 2 --> A'' + e(146 -147) = 67.94682 eV 2 --> A' + e(146 -147) = 67.94682 eV 2 --> A'' + e(148 -149) = 68.87025 eV 2 --> A' + e(148 -149) = 68.87025 eV 2 --> A'' + e(150 -151) = 69.33921 eV 2 --> 2 A'' + e(152 -153) = 69.42790 eV 2 --> A' + e(152 -153) = 69.42790 eV 2 --> A'' + e(154 -155) = 69.90705 eV 2 --> A' + e(154 -155) = 69.90705 eV 2 --> A'' + e(156 -156) = 70.24903 eV 1 --> A'' + e(157 -157) = 71.71147 eV 1 --> A' + e(158 -158) = 71.82941 eV 1 --> A' + e(159 -159) = 72.30597 eV 1 --> A' + e(160 -160) = 72.43141 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27500, 0.27500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.72729 eV 1 --> A' + e( 2 - 3) = -4.93379 eV 2 --> 2 A' + e( 4 - 5) = -2.75705 eV 2 --> A' + e( 4 - 5) = -2.75705 eV 2 --> A'' + e( 6 - 7) = -1.11566 eV 2 --> A' + e( 6 - 7) = -1.11566 eV 2 --> A'' + e( 8 - 8) = 0.14410 eV 1 --> A' + e( 9 - 10) = 1.19581 eV 2 --> A' + e( 9 - 10) = 1.19581 eV 2 --> A'' + e( 11 - 11) = 1.85020 eV 1 --> A' + e( 12 - 12) = 3.92934 eV 1 --> A' + e( 13 - 14) = 4.51747 eV 2 --> A' + e( 13 - 14) = 4.51747 eV 2 --> A'' + e( 15 - 16) = 4.82908 eV 2 --> 2 A' + e( 17 - 18) = 6.27989 eV 2 --> A' + e( 17 - 18) = 6.27989 eV 2 --> A'' + e( 19 - 20) = 6.58443 eV 2 --> A' + e( 19 - 20) = 6.58443 eV 2 --> A'' + e( 21 - 22) = 7.72170 eV 2 --> A' + e( 21 - 22) = 7.72170 eV 2 --> A'' + e( 23 - 23) = 8.20026 eV 1 --> A'' + e( 24 - 25) = 8.33735 eV 2 --> A' + e( 24 - 25) = 8.33735 eV 2 --> A'' + e( 26 - 26) = 8.87987 eV 1 --> A' + e( 27 - 27) = 9.66772 eV 1 --> A' + e( 28 - 29) = 9.76031 eV 2 --> 2 A'' + e( 30 - 31) = 10.12208 eV 2 --> 2 A' + e( 32 - 32) = 12.47352 eV 1 --> A'' + e( 33 - 33) = 19.30198 eV 1 --> A' + e( 34 - 35) = 20.14826 eV 2 --> A' + e( 34 - 35) = 20.14826 eV 2 --> A'' + e( 36 - 37) = 20.16501 eV 2 --> 2 A' + e( 38 - 38) = 20.41751 eV 1 --> A'' + e( 39 - 39) = 21.80021 eV 1 --> A' + e( 40 - 41) = 21.85114 eV 2 --> A' + e( 40 - 41) = 21.85114 eV 2 --> A'' + e( 42 - 42) = 21.86989 eV 1 --> A' + e( 43 - 44) = 22.60709 eV 2 --> A' + e( 43 - 44) = 22.60709 eV 2 --> A'' + e( 45 - 46) = 23.05034 eV 2 --> A' + e( 45 - 46) = 23.05034 eV 2 --> A'' + e( 47 - 48) = 23.71679 eV 2 --> 2 A' + e( 49 - 50) = 23.77663 eV 2 --> 2 A'' + e( 51 - 51) = 25.07174 eV 1 --> A' + e( 52 - 53) = 25.78937 eV 2 --> A' + e( 52 - 53) = 25.78937 eV 2 --> A'' + e( 54 - 55) = 26.37761 eV 2 --> 2 A' + e( 56 - 57) = 26.91445 eV 2 --> A' + e( 56 - 57) = 26.91445 eV 2 --> A'' + e( 58 - 58) = 27.18146 eV 1 --> A' + e( 59 - 59) = 27.38273 eV 1 --> A'' + e( 60 - 61) = 28.05493 eV 2 --> A' + e( 60 - 61) = 28.05493 eV 2 --> A'' + e( 62 - 63) = 28.28553 eV 2 --> A' + e( 62 - 63) = 28.28553 eV 2 --> A'' + e( 64 - 64) = 28.85932 eV 1 --> A' + e( 65 - 66) = 31.52338 eV 2 --> A' + e( 65 - 66) = 31.52338 eV 2 --> A'' + e( 67 - 67) = 31.56892 eV 1 --> A' + e( 68 - 68) = 34.07102 eV 1 --> A'' + e( 69 - 69) = 34.25700 eV 1 --> A' + e( 70 - 71) = 34.65886 eV 2 --> 2 A' + e( 72 - 73) = 34.81726 eV 2 --> A' + e( 72 - 73) = 34.81726 eV 2 --> A'' + e( 74 - 75) = 35.04981 eV 2 --> 2 A' + e( 76 - 77) = 35.67428 eV 2 --> A' + e( 76 - 77) = 35.67428 eV 2 --> A'' + e( 78 - 78) = 36.61649 eV 1 --> A' + e( 79 - 80) = 37.22394 eV 2 --> A' + e( 79 - 80) = 37.22394 eV 2 --> A'' + e( 81 - 81) = 37.93620 eV 1 --> A' + e( 82 - 82) = 38.74987 eV 1 --> A'' + e( 83 - 84) = 39.98120 eV 2 --> 2 A'' + e( 85 - 86) = 40.08463 eV 2 --> A' + e( 85 - 86) = 40.08463 eV 2 --> A'' + e( 87 - 88) = 40.99684 eV 2 --> 2 A' + e( 89 - 90) = 42.24917 eV 2 --> A' + e( 89 - 90) = 42.24917 eV 2 --> A'' + e( 91 - 92) = 43.27508 eV 2 --> A' + e( 91 - 92) = 43.27508 eV 2 --> A'' + e( 93 - 93) = 44.23067 eV 1 --> A' + e( 94 - 94) = 44.49093 eV 1 --> A' + e( 95 - 96) = 46.53574 eV 2 --> A' + e( 95 - 96) = 46.53574 eV 2 --> A'' + e( 97 - 97) = 47.56431 eV 1 --> A' + e( 98 - 99) = 50.89996 eV 2 --> A' + e( 98 - 99) = 50.89996 eV 2 --> A'' + e(100 -101) = 51.19304 eV 2 --> 2 A'' + e(102 -103) = 51.99675 eV 2 --> A' + e(102 -103) = 51.99675 eV 2 --> A'' + e(104 -105) = 52.99808 eV 2 --> A' + e(104 -105) = 52.99808 eV 2 --> A'' + e(106 -106) = 53.05884 eV 1 --> A'' + e(107 -107) = 53.20102 eV 1 --> A'' + e(108 -109) = 53.93220 eV 2 --> 2 A'' + e(110 -111) = 54.69497 eV 2 --> A' + e(110 -111) = 54.69497 eV 2 --> A'' + e(112 -112) = 54.73824 eV 1 --> A' + e(113 -114) = 55.29714 eV 2 --> A' + e(113 -114) = 55.29714 eV 2 --> A'' + e(115 -116) = 55.34193 eV 2 --> 2 A' + e(117 -118) = 55.76281 eV 2 --> A' + e(117 -118) = 55.76281 eV 2 --> A'' + e(119 -119) = 56.05138 eV 1 --> A' + e(120 -121) = 56.43576 eV 2 --> 2 A' + e(122 -122) = 56.86797 eV 1 --> A' + e(123 -123) = 57.52155 eV 1 --> A' + e(124 -125) = 58.18689 eV 2 --> 2 A' + e(126 -126) = 58.87935 eV 1 --> A'' + e(127 -127) = 59.37615 eV 1 --> A' + e(128 -129) = 59.55802 eV 2 --> A' + e(128 -129) = 59.55802 eV 2 --> A'' + e(130 -130) = 61.32506 eV 1 --> A'' + e(131 -131) = 61.75609 eV 1 --> A' + e(132 -133) = 62.19593 eV 2 --> A' + e(132 -133) = 62.19593 eV 2 --> A'' + e(134 -135) = 62.51004 eV 2 --> A' + e(134 -135) = 62.51004 eV 2 --> A'' + e(136 -137) = 63.76692 eV 2 --> A' + e(136 -137) = 63.76692 eV 2 --> A'' + e(138 -139) = 64.95044 eV 2 --> A' + e(138 -139) = 64.95044 eV 2 --> A'' + e(140 -140) = 65.08309 eV 1 --> A'' + e(141 -141) = 65.73461 eV 1 --> A' + e(142 -143) = 65.74337 eV 2 --> 2 A' + e(144 -145) = 67.10857 eV 2 --> A' + e(144 -145) = 67.10857 eV 2 --> A'' + e(146 -147) = 67.98406 eV 2 --> A' + e(146 -147) = 67.98406 eV 2 --> A'' + e(148 -149) = 69.08962 eV 2 --> A' + e(148 -149) = 69.08962 eV 2 --> A'' + e(150 -151) = 69.09868 eV 2 --> A' + e(150 -151) = 69.09868 eV 2 --> A'' + e(152 -153) = 69.54736 eV 2 --> 2 A'' + e(154 -154) = 69.71276 eV 1 --> A'' + e(155 -156) = 69.82443 eV 2 --> A' + e(155 -156) = 69.82443 eV 2 --> A'' + e(157 -157) = 71.53109 eV 1 --> A' + e(158 -158) = 71.75403 eV 1 --> A' + e(159 -160) = 72.20485 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26250, 0.26250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.84962 eV 1 --> A' + e( 2 - 3) = -4.83279 eV 2 --> 2 A' + e( 4 - 5) = -2.65620 eV 2 --> A' + e( 4 - 5) = -2.65620 eV 2 --> A'' + e( 6 - 7) = -1.22262 eV 2 --> A' + e( 6 - 7) = -1.22262 eV 2 --> A'' + e( 8 - 8) = 0.27688 eV 1 --> A' + e( 9 - 10) = 1.09857 eV 2 --> A' + e( 9 - 10) = 1.09857 eV 2 --> A'' + e( 11 - 11) = 1.73998 eV 1 --> A' + e( 12 - 12) = 3.98066 eV 1 --> A' + e( 13 - 14) = 4.44699 eV 2 --> A' + e( 13 - 14) = 4.44699 eV 2 --> A'' + e( 15 - 16) = 4.54311 eV 2 --> 2 A' + e( 17 - 18) = 6.33043 eV 2 --> A' + e( 17 - 18) = 6.33043 eV 2 --> A'' + e( 19 - 20) = 6.82268 eV 2 --> A' + e( 19 - 20) = 6.82268 eV 2 --> A'' + e( 21 - 22) = 7.57134 eV 2 --> A' + e( 21 - 22) = 7.57134 eV 2 --> A'' + e( 23 - 23) = 8.10612 eV 1 --> A'' + e( 24 - 25) = 8.51773 eV 2 --> A' + e( 24 - 25) = 8.51773 eV 2 --> A'' + e( 26 - 26) = 9.14155 eV 1 --> A' + e( 27 - 28) = 9.81051 eV 2 --> 2 A'' + e( 29 - 29) = 9.90338 eV 1 --> A' + e( 30 - 31) = 10.15670 eV 2 --> 2 A' + e( 32 - 32) = 12.55961 eV 1 --> A'' + e( 33 - 33) = 19.20730 eV 1 --> A' + e( 34 - 35) = 19.95017 eV 2 --> A' + e( 34 - 35) = 19.95017 eV 2 --> A'' + e( 36 - 36) = 20.29493 eV 1 --> A'' + e( 37 - 38) = 20.30718 eV 2 --> 2 A' + e( 39 - 39) = 21.68081 eV 1 --> A' + e( 40 - 40) = 21.70929 eV 1 --> A' + e( 41 - 42) = 21.79340 eV 2 --> A' + e( 41 - 42) = 21.79340 eV 2 --> A'' + e( 43 - 44) = 22.32711 eV 2 --> A' + e( 43 - 44) = 22.32711 eV 2 --> A'' + e( 45 - 46) = 22.96663 eV 2 --> A' + e( 45 - 46) = 22.96663 eV 2 --> A'' + e( 47 - 48) = 23.61293 eV 2 --> 2 A' + e( 49 - 50) = 23.65671 eV 2 --> 2 A'' + e( 51 - 51) = 24.63064 eV 1 --> A' + e( 52 - 53) = 26.10716 eV 2 --> A' + e( 52 - 53) = 26.10716 eV 2 --> A'' + e( 54 - 55) = 26.64416 eV 2 --> 2 A' + e( 56 - 57) = 26.71688 eV 2 --> A' + e( 56 - 57) = 26.71688 eV 2 --> A'' + e( 58 - 58) = 27.18637 eV 1 --> A' + e( 59 - 59) = 27.59534 eV 1 --> A'' + e( 60 - 61) = 28.17775 eV 2 --> A' + e( 60 - 61) = 28.17775 eV 2 --> A'' + e( 62 - 63) = 28.42206 eV 2 --> A' + e( 62 - 63) = 28.42206 eV 2 --> A'' + e( 64 - 64) = 28.95546 eV 1 --> A' + e( 65 - 66) = 31.64504 eV 2 --> A' + e( 65 - 66) = 31.64504 eV 2 --> A'' + e( 67 - 67) = 31.86166 eV 1 --> A' + e( 68 - 68) = 34.17942 eV 1 --> A' + e( 69 - 69) = 34.20609 eV 1 --> A'' + e( 70 - 71) = 34.61381 eV 2 --> 2 A' + e( 72 - 73) = 34.97389 eV 2 --> A' + e( 72 - 73) = 34.97389 eV 2 --> A'' + e( 74 - 75) = 35.17294 eV 2 --> 2 A' + e( 76 - 77) = 35.69758 eV 2 --> A' + e( 76 - 77) = 35.69758 eV 2 --> A'' + e( 78 - 78) = 36.61728 eV 1 --> A' + e( 79 - 80) = 37.29058 eV 2 --> A' + e( 79 - 80) = 37.29058 eV 2 --> A'' + e( 81 - 81) = 37.86178 eV 1 --> A' + e( 82 - 82) = 39.08927 eV 1 --> A'' + e( 83 - 84) = 39.88219 eV 2 --> 2 A'' + e( 85 - 86) = 39.95667 eV 2 --> A' + e( 85 - 86) = 39.95667 eV 2 --> A'' + e( 87 - 88) = 40.75782 eV 2 --> 2 A' + e( 89 - 90) = 42.59336 eV 2 --> A' + e( 89 - 90) = 42.59336 eV 2 --> A'' + e( 91 - 92) = 42.96123 eV 2 --> A' + e( 91 - 92) = 42.96123 eV 2 --> A'' + e( 93 - 93) = 43.96360 eV 1 --> A' + e( 94 - 94) = 44.30031 eV 1 --> A' + e( 95 - 96) = 46.49603 eV 2 --> A' + e( 95 - 96) = 46.49603 eV 2 --> A'' + e( 97 - 97) = 47.61150 eV 1 --> A' + e( 98 - 99) = 50.94659 eV 2 --> 2 A'' + e(100 -101) = 51.09875 eV 2 --> A' + e(100 -101) = 51.09875 eV 2 --> A'' + e(102 -103) = 51.68791 eV 2 --> A' + e(102 -103) = 51.68791 eV 2 --> A'' + e(104 -104) = 52.40032 eV 1 --> A'' + e(105 -106) = 52.82009 eV 2 --> A' + e(105 -106) = 52.82009 eV 2 --> A'' + e(107 -107) = 53.09073 eV 1 --> A'' + e(108 -109) = 54.52543 eV 2 --> 2 A'' + e(110 -111) = 54.83668 eV 2 --> A' + e(110 -111) = 54.83668 eV 2 --> A'' + e(112 -113) = 54.84817 eV 2 --> A' + e(112 -113) = 54.84817 eV 2 --> A'' + e(114 -114) = 55.05244 eV 1 --> A' + e(115 -116) = 55.52955 eV 2 --> 2 A' + e(117 -118) = 55.98296 eV 2 --> A' + e(117 -118) = 55.98296 eV 2 --> A'' + e(119 -120) = 56.11409 eV 2 --> 2 A' + e(121 -121) = 56.25592 eV 1 --> A' + e(122 -122) = 56.40794 eV 1 --> A' + e(123 -123) = 57.71276 eV 1 --> A' + e(124 -125) = 58.69193 eV 2 --> 2 A' + e(126 -126) = 59.02782 eV 1 --> A'' + e(127 -127) = 59.32704 eV 1 --> A' + e(128 -129) = 59.79705 eV 2 --> A' + e(128 -129) = 59.79705 eV 2 --> A'' + e(130 -130) = 60.88478 eV 1 --> A'' + e(131 -132) = 62.06613 eV 2 --> A' + e(131 -132) = 62.06613 eV 2 --> A'' + e(133 -133) = 62.11015 eV 1 --> A' + e(134 -135) = 62.74463 eV 2 --> A' + e(134 -135) = 62.74463 eV 2 --> A'' + e(136 -137) = 63.21395 eV 2 --> A' + e(136 -137) = 63.21395 eV 2 --> A'' + e(138 -138) = 64.75685 eV 1 --> A'' + e(139 -140) = 65.14840 eV 2 --> A' + e(139 -140) = 65.14840 eV 2 --> A'' + e(141 -141) = 65.72757 eV 1 --> A' + e(142 -143) = 65.93181 eV 2 --> 2 A' + e(144 -145) = 67.32740 eV 2 --> A' + e(144 -145) = 67.32740 eV 2 --> A'' + e(146 -147) = 68.06361 eV 2 --> A' + e(146 -147) = 68.06361 eV 2 --> A'' + e(148 -149) = 68.75710 eV 2 --> A' + e(148 -149) = 68.75710 eV 2 --> A'' + e(150 -150) = 69.19366 eV 1 --> A'' + e(151 -152) = 69.30629 eV 2 --> A' + e(151 -152) = 69.30629 eV 2 --> A'' + e(153 -154) = 69.70550 eV 2 --> A' + e(153 -154) = 69.70550 eV 2 --> A'' + e(155 -156) = 69.74900 eV 2 --> 2 A'' + e(157 -157) = 71.29407 eV 1 --> A' + e(158 -158) = 71.67176 eV 1 --> A' + e(159 -160) = 72.00668 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.25000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.96559 eV 1 --> A' + e( 2 - 3) = -4.72693 eV 2 --> 2 A' + e( 4 - 5) = -2.55006 eV 2 --> A' + e( 4 - 5) = -2.55006 eV 2 --> A'' + e( 6 - 7) = -1.32493 eV 2 --> A' + e( 6 - 7) = -1.32493 eV 2 --> A'' + e( 8 - 8) = 0.38977 eV 1 --> A' + e( 9 - 10) = 1.00327 eV 2 --> A' + e( 9 - 10) = 1.00327 eV 2 --> A'' + e( 11 - 11) = 1.63533 eV 1 --> A' + e( 12 - 12) = 4.05921 eV 1 --> A' + e( 13 - 14) = 4.25749 eV 2 --> 2 A' + e( 15 - 16) = 4.36031 eV 2 --> A' + e( 15 - 16) = 4.36031 eV 2 --> A'' + e( 17 - 18) = 6.38186 eV 2 --> A' + e( 17 - 18) = 6.38186 eV 2 --> A'' + e( 19 - 20) = 7.06381 eV 2 --> A' + e( 19 - 20) = 7.06381 eV 2 --> A'' + e( 21 - 22) = 7.43777 eV 2 --> A' + e( 21 - 22) = 7.43777 eV 2 --> A'' + e( 23 - 23) = 8.01477 eV 1 --> A'' + e( 24 - 25) = 8.69341 eV 2 --> A' + e( 24 - 25) = 8.69341 eV 2 --> A'' + e( 26 - 26) = 9.40580 eV 1 --> A' + e( 27 - 28) = 9.86127 eV 2 --> 2 A'' + e( 29 - 29) = 10.13924 eV 1 --> A' + e( 30 - 31) = 10.18930 eV 2 --> 2 A' + e( 32 - 32) = 12.64152 eV 1 --> A'' + e( 33 - 33) = 19.11651 eV 1 --> A' + e( 34 - 35) = 19.75853 eV 2 --> A' + e( 34 - 35) = 19.75853 eV 2 --> A'' + e( 36 - 36) = 20.18357 eV 1 --> A'' + e( 37 - 38) = 20.44294 eV 2 --> 2 A' + e( 39 - 39) = 21.49666 eV 1 --> A' + e( 40 - 40) = 21.61031 eV 1 --> A' + e( 41 - 42) = 21.74437 eV 2 --> A' + e( 41 - 42) = 21.74437 eV 2 --> A'' + e( 43 - 44) = 22.04482 eV 2 --> A' + e( 43 - 44) = 22.04482 eV 2 --> A'' + e( 45 - 46) = 22.88608 eV 2 --> A' + e( 45 - 46) = 22.88608 eV 2 --> A'' + e( 47 - 48) = 23.50499 eV 2 --> 2 A' + e( 49 - 50) = 23.53467 eV 2 --> 2 A'' + e( 51 - 51) = 24.18986 eV 1 --> A' + e( 52 - 53) = 26.43115 eV 2 --> A' + e( 52 - 53) = 26.43115 eV 2 --> A'' + e( 54 - 55) = 26.48369 eV 2 --> A' + e( 54 - 55) = 26.48369 eV 2 --> A'' + e( 56 - 57) = 26.90984 eV 2 --> 2 A' + e( 58 - 58) = 27.18842 eV 1 --> A' + e( 59 - 59) = 27.80793 eV 1 --> A'' + e( 60 - 61) = 28.29314 eV 2 --> A' + e( 60 - 61) = 28.29314 eV 2 --> A'' + e( 62 - 63) = 28.55505 eV 2 --> A' + e( 62 - 63) = 28.55505 eV 2 --> A'' + e( 64 - 64) = 29.05285 eV 1 --> A' + e( 65 - 66) = 31.80375 eV 2 --> A' + e( 65 - 66) = 31.80375 eV 2 --> A'' + e( 67 - 67) = 32.15796 eV 1 --> A' + e( 68 - 68) = 34.10091 eV 1 --> A' + e( 69 - 69) = 34.35739 eV 1 --> A'' + e( 70 - 71) = 34.56246 eV 2 --> 2 A' + e( 72 - 73) = 35.13044 eV 2 --> A' + e( 72 - 73) = 35.13044 eV 2 --> A'' + e( 74 - 75) = 35.31318 eV 2 --> 2 A' + e( 76 - 77) = 35.71866 eV 2 --> A' + e( 76 - 77) = 35.71866 eV 2 --> A'' + e( 78 - 78) = 36.64020 eV 1 --> A' + e( 79 - 80) = 37.35144 eV 2 --> A' + e( 79 - 80) = 37.35144 eV 2 --> A'' + e( 81 - 81) = 37.78687 eV 1 --> A' + e( 82 - 82) = 39.43613 eV 1 --> A'' + e( 83 - 84) = 39.79447 eV 2 --> 2 A'' + e( 85 - 86) = 39.83882 eV 2 --> A' + e( 85 - 86) = 39.83882 eV 2 --> A'' + e( 87 - 88) = 40.52891 eV 2 --> 2 A' + e( 89 - 90) = 42.64628 eV 2 --> A' + e( 89 - 90) = 42.64628 eV 2 --> A'' + e( 91 - 92) = 42.92721 eV 2 --> A' + e( 91 - 92) = 42.92721 eV 2 --> A'' + e( 93 - 93) = 43.70345 eV 1 --> A' + e( 94 - 94) = 44.11776 eV 1 --> A' + e( 95 - 96) = 46.45329 eV 2 --> A' + e( 95 - 96) = 46.45329 eV 2 --> A'' + e( 97 - 97) = 47.64506 eV 1 --> A' + e( 98 - 99) = 50.69890 eV 2 --> 2 A'' + e(100 -101) = 51.28748 eV 2 --> A' + e(100 -101) = 51.28748 eV 2 --> A'' + e(102 -103) = 51.38093 eV 2 --> A' + e(102 -103) = 51.38093 eV 2 --> A'' + e(104 -104) = 51.74905 eV 1 --> A'' + e(105 -106) = 52.68597 eV 2 --> A' + e(105 -106) = 52.68597 eV 2 --> A'' + e(107 -107) = 52.98650 eV 1 --> A'' + e(108 -109) = 54.39117 eV 2 --> A' + e(108 -109) = 54.39117 eV 2 --> A'' + e(110 -111) = 54.99583 eV 2 --> A' + e(110 -111) = 54.99583 eV 2 --> A'' + e(112 -113) = 55.13140 eV 2 --> 2 A'' + e(114 -114) = 55.37392 eV 1 --> A' + e(115 -116) = 55.46596 eV 2 --> 2 A' + e(117 -117) = 55.65434 eV 1 --> A' + e(118 -119) = 56.00758 eV 2 --> 2 A' + e(120 -121) = 56.21589 eV 2 --> A' + e(120 -121) = 56.21589 eV 2 --> A'' + e(122 -122) = 56.76932 eV 1 --> A' + e(123 -123) = 57.91830 eV 1 --> A' + e(124 -124) = 59.18954 eV 1 --> A'' + e(125 -126) = 59.20913 eV 2 --> 2 A' + e(127 -127) = 59.26885 eV 1 --> A' + e(128 -129) = 60.02754 eV 2 --> A' + e(128 -129) = 60.02754 eV 2 --> A'' + e(130 -130) = 60.42028 eV 1 --> A'' + e(131 -132) = 61.95023 eV 2 --> A' + e(131 -132) = 61.95023 eV 2 --> A'' + e(133 -133) = 62.44465 eV 1 --> A' + e(134 -135) = 62.66717 eV 2 --> A' + e(134 -135) = 62.66717 eV 2 --> A'' + e(136 -137) = 62.97618 eV 2 --> A' + e(136 -137) = 62.97618 eV 2 --> A'' + e(138 -138) = 64.46034 eV 1 --> A'' + e(139 -140) = 65.31523 eV 2 --> A' + e(139 -140) = 65.31523 eV 2 --> A'' + e(141 -141) = 65.74576 eV 1 --> A' + e(142 -143) = 66.13234 eV 2 --> 2 A' + e(144 -145) = 67.55295 eV 2 --> A' + e(144 -145) = 67.55295 eV 2 --> A'' + e(146 -147) = 68.18917 eV 2 --> A' + e(146 -147) = 68.18917 eV 2 --> A'' + e(148 -149) = 68.42971 eV 2 --> A' + e(148 -149) = 68.42971 eV 2 --> A'' + e(150 -150) = 68.69248 eV 1 --> A'' + e(151 -152) = 69.49338 eV 2 --> A' + e(151 -152) = 69.49338 eV 2 --> A'' + e(153 -154) = 69.55785 eV 2 --> A' + e(153 -154) = 69.55785 eV 2 --> A'' + e(155 -156) = 69.94006 eV 2 --> 2 A'' + e(157 -157) = 71.00619 eV 1 --> A' + e(158 -158) = 71.57895 eV 1 --> A' + e(159 -160) = 71.83369 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23750, 0.23750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.07695 eV 1 --> A' + e( 2 - 3) = -4.61613 eV 2 --> 2 A' + e( 4 - 5) = -2.43867 eV 2 --> A' + e( 4 - 5) = -2.43867 eV 2 --> A'' + e( 6 - 7) = -1.42234 eV 2 --> A' + e( 6 - 7) = -1.42234 eV 2 --> A'' + e( 8 - 8) = 0.48183 eV 1 --> A' + e( 9 - 10) = 0.91117 eV 2 --> A' + e( 9 - 10) = 0.91117 eV 2 --> A'' + e( 11 - 11) = 1.53462 eV 1 --> A' + e( 12 - 13) = 3.97325 eV 2 --> 2 A' + e( 14 - 14) = 4.15898 eV 1 --> A' + e( 15 - 16) = 4.25652 eV 2 --> A' + e( 15 - 16) = 4.25652 eV 2 --> A'' + e( 17 - 18) = 6.43389 eV 2 --> A' + e( 17 - 18) = 6.43389 eV 2 --> A'' + e( 19 - 20) = 7.30821 eV 2 --> A' + e( 19 - 20) = 7.30821 eV 2 --> A'' + e( 21 - 22) = 7.32231 eV 2 --> A' + e( 21 - 22) = 7.32231 eV 2 --> A'' + e( 23 - 23) = 7.92519 eV 1 --> A'' + e( 24 - 25) = 8.86434 eV 2 --> A' + e( 24 - 25) = 8.86434 eV 2 --> A'' + e( 26 - 26) = 9.66963 eV 1 --> A' + e( 27 - 28) = 9.91277 eV 2 --> 2 A'' + e( 29 - 30) = 10.22134 eV 2 --> 2 A' + e( 31 - 31) = 10.37362 eV 1 --> A' + e( 32 - 32) = 12.71718 eV 1 --> A'' + e( 33 - 33) = 19.02879 eV 1 --> A' + e( 34 - 35) = 19.57401 eV 2 --> A' + e( 34 - 35) = 19.57401 eV 2 --> A'' + e( 36 - 36) = 20.06947 eV 1 --> A'' + e( 37 - 38) = 20.57359 eV 2 --> 2 A' + e( 39 - 39) = 21.31276 eV 1 --> A' + e( 40 - 40) = 21.49652 eV 1 --> A' + e( 41 - 42) = 21.70544 eV 2 --> A' + e( 41 - 42) = 21.70544 eV 2 --> A'' + e( 43 - 44) = 21.76390 eV 2 --> A' + e( 43 - 44) = 21.76390 eV 2 --> A'' + e( 45 - 46) = 22.80965 eV 2 --> A' + e( 45 - 46) = 22.80965 eV 2 --> A'' + e( 47 - 48) = 23.39847 eV 2 --> 2 A' + e( 49 - 50) = 23.41184 eV 2 --> 2 A'' + e( 51 - 51) = 23.74552 eV 1 --> A' + e( 52 - 53) = 26.22573 eV 2 --> A' + e( 52 - 53) = 26.22573 eV 2 --> A'' + e( 54 - 55) = 26.75648 eV 2 --> A' + e( 54 - 55) = 26.75648 eV 2 --> A'' + e( 56 - 57) = 27.17161 eV 2 --> 2 A' + e( 58 - 58) = 27.18208 eV 1 --> A' + e( 59 - 59) = 28.00451 eV 1 --> A'' + e( 60 - 61) = 28.40424 eV 2 --> A' + e( 60 - 61) = 28.40424 eV 2 --> A'' + e( 62 - 63) = 28.68457 eV 2 --> A' + e( 62 - 63) = 28.68457 eV 2 --> A'' + e( 64 - 64) = 29.13925 eV 1 --> A' + e( 65 - 66) = 31.99420 eV 2 --> A' + e( 65 - 66) = 31.99420 eV 2 --> A'' + e( 67 - 67) = 32.45546 eV 1 --> A' + e( 68 - 68) = 34.01097 eV 1 --> A' + e( 69 - 70) = 34.51415 eV 2 --> 2 A' + e( 71 - 71) = 34.52488 eV 1 --> A'' + e( 72 - 73) = 35.28576 eV 2 --> A' + e( 72 - 73) = 35.28576 eV 2 --> A'' + e( 74 - 75) = 35.46500 eV 2 --> 2 A' + e( 76 - 77) = 35.73862 eV 2 --> A' + e( 76 - 77) = 35.73862 eV 2 --> A'' + e( 78 - 78) = 36.68363 eV 1 --> A' + e( 79 - 80) = 37.40950 eV 2 --> A' + e( 79 - 80) = 37.40950 eV 2 --> A'' + e( 81 - 81) = 37.70466 eV 1 --> A' + e( 82 - 83) = 39.71789 eV 2 --> 2 A'' + e( 84 - 85) = 39.73247 eV 2 --> A' + e( 84 - 85) = 39.73247 eV 2 --> A'' + e( 86 - 86) = 39.78935 eV 1 --> A'' + e( 87 - 88) = 40.31018 eV 2 --> 2 A' + e( 89 - 90) = 42.33420 eV 2 --> A' + e( 89 - 90) = 42.33420 eV 2 --> A'' + e( 91 - 92) = 43.24816 eV 2 --> A' + e( 91 - 92) = 43.24816 eV 2 --> A'' + e( 93 - 93) = 43.44987 eV 1 --> A' + e( 94 - 94) = 43.94262 eV 1 --> A' + e( 95 - 96) = 46.40813 eV 2 --> A' + e( 95 - 96) = 46.40813 eV 2 --> A'' + e( 97 - 97) = 47.65876 eV 1 --> A' + e( 98 - 99) = 50.45353 eV 2 --> 2 A'' + e(100 -101) = 51.07957 eV 2 --> A' + e(100 -101) = 51.07957 eV 2 --> A'' + e(102 -102) = 51.10439 eV 1 --> A'' + e(103 -104) = 51.43073 eV 2 --> A' + e(103 -104) = 51.43073 eV 2 --> A'' + e(105 -106) = 52.63387 eV 2 --> A' + e(105 -106) = 52.63387 eV 2 --> A'' + e(107 -107) = 52.88114 eV 1 --> A'' + e(108 -109) = 53.93063 eV 2 --> A' + e(108 -109) = 53.93063 eV 2 --> A'' + e(110 -110) = 55.06295 eV 1 --> A' + e(111 -112) = 55.10647 eV 2 --> 2 A' + e(113 -114) = 55.17020 eV 2 --> A' + e(113 -114) = 55.17020 eV 2 --> A'' + e(115 -115) = 55.70068 eV 1 --> A' + e(116 -117) = 55.74807 eV 2 --> 2 A'' + e(118 -119) = 56.17255 eV 2 --> 2 A' + e(120 -121) = 56.45878 eV 2 --> A' + e(120 -121) = 56.45878 eV 2 --> A'' + e(122 -122) = 57.12054 eV 1 --> A' + e(123 -123) = 58.11685 eV 1 --> A' + e(124 -124) = 59.20507 eV 1 --> A' + e(125 -125) = 59.32215 eV 1 --> A'' + e(126 -127) = 59.73474 eV 2 --> 2 A' + e(128 -128) = 59.93453 eV 1 --> A'' + e(129 -130) = 60.23912 eV 2 --> A' + e(129 -130) = 60.23912 eV 2 --> A'' + e(131 -132) = 61.84866 eV 2 --> A' + e(131 -132) = 61.84866 eV 2 --> A'' + e(133 -134) = 62.14087 eV 2 --> A' + e(133 -134) = 62.14087 eV 2 --> A'' + e(135 -135) = 62.74942 eV 1 --> A' + e(136 -137) = 63.20763 eV 2 --> A' + e(136 -137) = 63.20763 eV 2 --> A'' + e(138 -138) = 64.19035 eV 1 --> A'' + e(139 -140) = 65.45176 eV 2 --> A' + e(139 -140) = 65.45176 eV 2 --> A'' + e(141 -141) = 65.77303 eV 1 --> A' + e(142 -143) = 66.34575 eV 2 --> 2 A' + e(144 -145) = 67.78511 eV 2 --> A' + e(144 -145) = 67.78511 eV 2 --> A'' + e(146 -147) = 68.10803 eV 2 --> A' + e(146 -147) = 68.10803 eV 2 --> A'' + e(148 -148) = 68.20936 eV 1 --> A'' + e(149 -150) = 68.36129 eV 2 --> A' + e(149 -150) = 68.36129 eV 2 --> A'' + e(151 -152) = 69.38649 eV 2 --> A' + e(151 -152) = 69.38649 eV 2 --> A'' + e(153 -154) = 69.66435 eV 2 --> A' + e(153 -154) = 69.66435 eV 2 --> A'' + e(155 -156) = 70.12128 eV 2 --> 2 A'' + e(157 -157) = 70.66464 eV 1 --> A' + e(158 -158) = 71.46968 eV 1 --> A' + e(159 -160) = 71.68507 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 0.22500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.18269 eV 1 --> A' + e( 2 - 3) = -4.50066 eV 2 --> 2 A' + e( 4 - 5) = -2.32203 eV 2 --> A' + e( 4 - 5) = -2.32203 eV 2 --> A'' + e( 6 - 7) = -1.51517 eV 2 --> A' + e( 6 - 7) = -1.51517 eV 2 --> A'' + e( 8 - 8) = 0.55532 eV 1 --> A' + e( 9 - 10) = 0.82199 eV 2 --> A' + e( 9 - 10) = 0.82199 eV 2 --> A'' + e( 11 - 11) = 1.43933 eV 1 --> A' + e( 12 - 13) = 3.69088 eV 2 --> 2 A' + e( 14 - 15) = 4.13592 eV 2 --> A' + e( 14 - 15) = 4.13592 eV 2 --> A'' + e( 16 - 16) = 4.28503 eV 1 --> A' + e( 17 - 18) = 6.48650 eV 2 --> A' + e( 17 - 18) = 6.48650 eV 2 --> A'' + e( 19 - 20) = 7.22656 eV 2 --> A' + e( 19 - 20) = 7.22656 eV 2 --> A'' + e( 21 - 22) = 7.55296 eV 2 --> A' + e( 21 - 22) = 7.55296 eV 2 --> A'' + e( 23 - 23) = 7.84063 eV 1 --> A'' + e( 24 - 25) = 9.02940 eV 2 --> A' + e( 24 - 25) = 9.02940 eV 2 --> A'' + e( 26 - 26) = 9.93338 eV 1 --> A' + e( 27 - 28) = 9.96455 eV 2 --> 2 A'' + e( 29 - 30) = 10.25274 eV 2 --> 2 A' + e( 31 - 31) = 10.60291 eV 1 --> A' + e( 32 - 32) = 12.78625 eV 1 --> A'' + e( 33 - 33) = 18.94550 eV 1 --> A' + e( 34 - 35) = 19.39876 eV 2 --> A' + e( 34 - 35) = 19.39876 eV 2 --> A'' + e( 36 - 36) = 19.96293 eV 1 --> A'' + e( 37 - 38) = 20.69807 eV 2 --> 2 A' + e( 39 - 39) = 21.12960 eV 1 --> A' + e( 40 - 40) = 21.37329 eV 1 --> A' + e( 41 - 42) = 21.48692 eV 2 --> A' + e( 41 - 42) = 21.48692 eV 2 --> A'' + e( 43 - 44) = 21.67482 eV 2 --> A' + e( 43 - 44) = 21.67482 eV 2 --> A'' + e( 45 - 46) = 22.73572 eV 2 --> A' + e( 45 - 46) = 22.73572 eV 2 --> A'' + e( 47 - 48) = 23.28845 eV 2 --> 2 A'' + e( 49 - 50) = 23.29328 eV 2 --> 2 A' + e( 51 - 51) = 23.30488 eV 1 --> A' + e( 52 - 53) = 25.94607 eV 2 --> A' + e( 52 - 53) = 25.94607 eV 2 --> A'' + e( 54 - 55) = 27.08017 eV 2 --> A' + e( 54 - 55) = 27.08017 eV 2 --> A'' + e( 56 - 56) = 27.16975 eV 1 --> A' + e( 57 - 58) = 27.42584 eV 2 --> 2 A' + e( 59 - 59) = 28.20384 eV 1 --> A'' + e( 60 - 61) = 28.50830 eV 2 --> A' + e( 60 - 61) = 28.50830 eV 2 --> A'' + e( 62 - 63) = 28.81106 eV 2 --> A' + e( 62 - 63) = 28.81106 eV 2 --> A'' + e( 64 - 64) = 29.23192 eV 1 --> A' + e( 65 - 66) = 32.20635 eV 2 --> A' + e( 65 - 66) = 32.20635 eV 2 --> A'' + e( 67 - 67) = 32.75815 eV 1 --> A' + e( 68 - 68) = 33.91682 eV 1 --> A' + e( 69 - 70) = 34.47308 eV 2 --> 2 A' + e( 71 - 71) = 34.70847 eV 1 --> A'' + e( 72 - 73) = 35.44102 eV 2 --> A' + e( 72 - 73) = 35.44102 eV 2 --> A'' + e( 74 - 75) = 35.62595 eV 2 --> 2 A' + e( 76 - 77) = 35.75937 eV 2 --> A' + e( 76 - 77) = 35.75937 eV 2 --> A'' + e( 78 - 78) = 36.74931 eV 1 --> A' + e( 79 - 80) = 37.45938 eV 2 --> A' + e( 79 - 80) = 37.45938 eV 2 --> A'' + e( 81 - 81) = 37.62398 eV 1 --> A' + e( 82 - 83) = 39.63498 eV 2 --> A' + e( 82 - 83) = 39.63498 eV 2 --> A'' + e( 84 - 85) = 39.65144 eV 2 --> 2 A'' + e( 86 - 87) = 40.10120 eV 2 --> 2 A' + e( 88 - 88) = 40.14995 eV 1 --> A'' + e( 89 - 90) = 42.02843 eV 2 --> A' + e( 89 - 90) = 42.02843 eV 2 --> A'' + e( 91 - 91) = 43.20416 eV 1 --> A' + e( 92 - 93) = 43.55428 eV 2 --> A' + e( 92 - 93) = 43.55428 eV 2 --> A'' + e( 94 - 94) = 43.77424 eV 1 --> A' + e( 95 - 96) = 46.36277 eV 2 --> A' + e( 95 - 96) = 46.36277 eV 2 --> A'' + e( 97 - 97) = 47.65652 eV 1 --> A' + e( 98 - 99) = 50.21182 eV 2 --> 2 A'' + e(100 -100) = 50.46691 eV 1 --> A'' + e(101 -102) = 50.78364 eV 2 --> A' + e(101 -102) = 50.78364 eV 2 --> A'' + e(103 -104) = 51.48342 eV 2 --> A' + e(103 -104) = 51.48342 eV 2 --> A'' + e(105 -106) = 52.71155 eV 2 --> A' + e(105 -106) = 52.71155 eV 2 --> A'' + e(107 -107) = 52.78476 eV 1 --> A'' + e(108 -109) = 53.46713 eV 2 --> A' + e(108 -109) = 53.46713 eV 2 --> A'' + e(110 -110) = 54.48417 eV 1 --> A' + e(111 -112) = 54.67193 eV 2 --> 2 A' + e(113 -114) = 55.35671 eV 2 --> A' + e(113 -114) = 55.35671 eV 2 --> A'' + e(115 -115) = 56.03595 eV 1 --> A' + e(116 -117) = 56.37408 eV 2 --> 2 A'' + e(118 -119) = 56.38931 eV 2 --> 2 A' + e(120 -121) = 56.70568 eV 2 --> A' + e(120 -121) = 56.70568 eV 2 --> A'' + e(122 -122) = 57.46523 eV 1 --> A' + e(123 -123) = 58.31808 eV 1 --> A' + e(124 -124) = 59.14788 eV 1 --> A' + e(125 -125) = 59.43235 eV 1 --> A'' + e(126 -126) = 59.45594 eV 1 --> A'' + e(127 -128) = 60.26370 eV 2 --> 2 A' + e(129 -130) = 60.40223 eV 2 --> A' + e(129 -130) = 60.40223 eV 2 --> A'' + e(131 -132) = 61.67128 eV 2 --> A' + e(131 -132) = 61.67128 eV 2 --> A'' + e(133 -134) = 61.76280 eV 2 --> A' + e(133 -134) = 61.76280 eV 2 --> A'' + e(135 -135) = 63.02992 eV 1 --> A' + e(136 -137) = 63.43806 eV 2 --> A' + e(136 -137) = 63.43806 eV 2 --> A'' + e(138 -138) = 63.94966 eV 1 --> A'' + e(139 -140) = 65.55900 eV 2 --> A' + e(139 -140) = 65.55900 eV 2 --> A'' + e(141 -141) = 65.81397 eV 1 --> A' + e(142 -143) = 66.57222 eV 2 --> 2 A' + e(144 -144) = 67.74551 eV 1 --> A'' + e(145 -146) = 67.79307 eV 2 --> A' + e(145 -146) = 67.79307 eV 2 --> A'' + e(147 -148) = 68.01601 eV 2 --> A' + e(147 -148) = 68.01601 eV 2 --> A'' + e(149 -150) = 68.57599 eV 2 --> A' + e(149 -150) = 68.57599 eV 2 --> A'' + e(151 -152) = 69.19618 eV 2 --> A' + e(151 -152) = 69.19618 eV 2 --> A'' + e(153 -154) = 69.81875 eV 2 --> A' + e(153 -154) = 69.81875 eV 2 --> A'' + e(155 -156) = 70.29060 eV 2 --> 2 A'' + e(157 -157) = 70.29282 eV 1 --> A' + e(158 -158) = 71.33893 eV 1 --> A' + e(159 -160) = 71.55777 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21250, 0.21250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.28284 eV 1 --> A' + e( 2 - 3) = -4.38039 eV 2 --> 2 A' + e( 4 - 5) = -2.20023 eV 2 --> A' + e( 4 - 5) = -2.20023 eV 2 --> A'' + e( 6 - 7) = -1.60316 eV 2 --> A' + e( 6 - 7) = -1.60316 eV 2 --> A'' + e( 8 - 8) = 0.61093 eV 1 --> A' + e( 9 - 10) = 0.73637 eV 2 --> A' + e( 9 - 10) = 0.73637 eV 2 --> A'' + e( 11 - 11) = 1.34913 eV 1 --> A' + e( 12 - 13) = 3.41113 eV 2 --> 2 A' + e( 14 - 15) = 3.99799 eV 2 --> A' + e( 14 - 15) = 3.99799 eV 2 --> A'' + e( 16 - 16) = 4.43302 eV 1 --> A' + e( 17 - 18) = 6.53870 eV 2 --> A' + e( 17 - 18) = 6.53870 eV 2 --> A'' + e( 19 - 20) = 7.14748 eV 2 --> A' + e( 19 - 20) = 7.14748 eV 2 --> A'' + e( 21 - 21) = 7.76010 eV 1 --> A'' + e( 22 - 23) = 7.79783 eV 2 --> A' + e( 22 - 23) = 7.79783 eV 2 --> A'' + e( 24 - 25) = 9.18858 eV 2 --> A' + e( 24 - 25) = 9.18858 eV 2 --> A'' + e( 26 - 27) = 10.01662 eV 2 --> 2 A'' + e( 28 - 28) = 10.19771 eV 1 --> A' + e( 29 - 30) = 10.28345 eV 2 --> 2 A' + e( 31 - 31) = 10.83363 eV 1 --> A' + e( 32 - 32) = 12.85504 eV 1 --> A'' + e( 33 - 33) = 18.86627 eV 1 --> A' + e( 34 - 35) = 19.23029 eV 2 --> A' + e( 34 - 35) = 19.23029 eV 2 --> A'' + e( 36 - 36) = 19.86190 eV 1 --> A'' + e( 37 - 38) = 20.81856 eV 2 --> 2 A' + e( 39 - 39) = 20.95336 eV 1 --> A' + e( 40 - 41) = 21.21515 eV 2 --> A' + e( 40 - 41) = 21.21515 eV 2 --> A'' + e( 42 - 42) = 21.24108 eV 1 --> A' + e( 43 - 44) = 21.65292 eV 2 --> A' + e( 43 - 44) = 21.65292 eV 2 --> A'' + e( 45 - 46) = 22.66560 eV 2 --> A' + e( 45 - 46) = 22.66560 eV 2 --> A'' + e( 47 - 47) = 22.86906 eV 1 --> A' + e( 48 - 49) = 23.16635 eV 2 --> 2 A'' + e( 50 - 51) = 23.19136 eV 2 --> 2 A' + e( 52 - 53) = 25.65363 eV 2 --> A' + e( 52 - 53) = 25.65363 eV 2 --> A'' + e( 54 - 54) = 27.15176 eV 1 --> A' + e( 55 - 56) = 27.39660 eV 2 --> A' + e( 55 - 56) = 27.39660 eV 2 --> A'' + e( 57 - 58) = 27.66919 eV 2 --> 2 A' + e( 59 - 59) = 28.39764 eV 1 --> A'' + e( 60 - 61) = 28.60668 eV 2 --> A' + e( 60 - 61) = 28.60668 eV 2 --> A'' + e( 62 - 63) = 28.93372 eV 2 --> A' + e( 62 - 63) = 28.93372 eV 2 --> A'' + e( 64 - 64) = 29.32287 eV 1 --> A' + e( 65 - 66) = 32.43515 eV 2 --> A' + e( 65 - 66) = 32.43515 eV 2 --> A'' + e( 67 - 67) = 33.06205 eV 1 --> A' + e( 68 - 68) = 33.81975 eV 1 --> A' + e( 69 - 70) = 34.44291 eV 2 --> 2 A' + e( 71 - 71) = 34.90808 eV 1 --> A'' + e( 72 - 73) = 35.59053 eV 2 --> A' + e( 72 - 73) = 35.59053 eV 2 --> A'' + e( 74 - 75) = 35.78033 eV 2 --> A' + e( 74 - 75) = 35.78033 eV 2 --> A'' + e( 76 - 77) = 35.79613 eV 2 --> 2 A' + e( 78 - 78) = 36.83742 eV 1 --> A' + e( 79 - 80) = 37.50690 eV 2 --> A' + e( 79 - 80) = 37.50690 eV 2 --> A'' + e( 81 - 81) = 37.54260 eV 1 --> A' + e( 82 - 83) = 39.54817 eV 2 --> A' + e( 82 - 83) = 39.54817 eV 2 --> A'' + e( 84 - 85) = 39.59531 eV 2 --> 2 A'' + e( 86 - 87) = 39.90223 eV 2 --> 2 A' + e( 88 - 88) = 40.51696 eV 1 --> A'' + e( 89 - 90) = 41.73219 eV 2 --> A' + e( 89 - 90) = 41.73219 eV 2 --> A'' + e( 91 - 91) = 42.96997 eV 1 --> A' + e( 92 - 92) = 43.61204 eV 1 --> A' + e( 93 - 94) = 43.84356 eV 2 --> A' + e( 93 - 94) = 43.84356 eV 2 --> A'' + e( 95 - 96) = 46.31488 eV 2 --> A' + e( 95 - 96) = 46.31488 eV 2 --> A'' + e( 97 - 97) = 47.63497 eV 1 --> A' + e( 98 - 98) = 49.83922 eV 1 --> A'' + e( 99 -100) = 49.97607 eV 2 --> 2 A'' + e(101 -102) = 50.49502 eV 2 --> A' + e(101 -102) = 50.49502 eV 2 --> A'' + e(103 -104) = 51.43973 eV 2 --> A' + e(103 -104) = 51.43973 eV 2 --> A'' + e(105 -105) = 52.69317 eV 1 --> A'' + e(106 -107) = 52.92608 eV 2 --> A' + e(106 -107) = 52.92608 eV 2 --> A'' + e(108 -109) = 53.00386 eV 2 --> A' + e(108 -109) = 53.00386 eV 2 --> A'' + e(110 -110) = 53.91909 eV 1 --> A' + e(111 -112) = 54.21268 eV 2 --> 2 A' + e(113 -114) = 55.55008 eV 2 --> A' + e(113 -114) = 55.55008 eV 2 --> A'' + e(115 -115) = 56.37841 eV 1 --> A' + e(116 -117) = 56.61834 eV 2 --> 2 A' + e(118 -119) = 56.95428 eV 2 --> A' + e(118 -119) = 56.95428 eV 2 --> A'' + e(120 -121) = 57.00856 eV 2 --> 2 A'' + e(122 -122) = 57.79971 eV 1 --> A' + e(123 -123) = 58.51964 eV 1 --> A' + e(124 -124) = 58.91752 eV 1 --> A'' + e(125 -125) = 59.10389 eV 1 --> A' + e(126 -126) = 59.58430 eV 1 --> A'' + e(127 -128) = 60.40933 eV 2 --> A' + e(127 -128) = 60.40933 eV 2 --> A'' + e(129 -130) = 60.79219 eV 2 --> 2 A' + e(131 -132) = 61.36742 eV 2 --> A' + e(131 -132) = 61.36742 eV 2 --> A'' + e(133 -134) = 61.69023 eV 2 --> A' + e(133 -134) = 61.69023 eV 2 --> A'' + e(135 -135) = 63.28127 eV 1 --> A' + e(136 -137) = 63.66878 eV 2 --> A' + e(136 -137) = 63.66878 eV 2 --> A'' + e(138 -138) = 63.73345 eV 1 --> A'' + e(139 -140) = 65.64295 eV 2 --> A' + e(139 -140) = 65.64295 eV 2 --> A'' + e(141 -141) = 65.86090 eV 1 --> A' + e(142 -143) = 66.81226 eV 2 --> 2 A' + e(144 -144) = 67.30139 eV 1 --> A'' + e(145 -146) = 67.48488 eV 2 --> A' + e(145 -146) = 67.48488 eV 2 --> A'' + e(147 -148) = 68.24415 eV 2 --> A' + e(147 -148) = 68.24415 eV 2 --> A'' + e(149 -150) = 68.82660 eV 2 --> A' + e(149 -150) = 68.82660 eV 2 --> A'' + e(151 -152) = 68.98700 eV 2 --> A' + e(151 -152) = 68.98700 eV 2 --> A'' + e(153 -153) = 69.89350 eV 1 --> A' + e(154 -155) = 69.96154 eV 2 --> A' + e(154 -155) = 69.96154 eV 2 --> A'' + e(156 -157) = 70.45028 eV 2 --> 2 A'' + e(158 -158) = 71.17972 eV 1 --> A' + e(159 -160) = 71.45149 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.20000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.37737 eV 1 --> A' + e( 2 - 3) = -4.25562 eV 2 --> 2 A' + e( 4 - 5) = -2.07359 eV 2 --> A' + e( 4 - 5) = -2.07359 eV 2 --> A'' + e( 6 - 7) = -1.68634 eV 2 --> A' + e( 6 - 7) = -1.68634 eV 2 --> A'' + e( 8 - 8) = 0.65072 eV 1 --> A' + e( 9 - 10) = 0.65439 eV 2 --> A' + e( 9 - 10) = 0.65439 eV 2 --> A'' + e( 11 - 11) = 1.26430 eV 1 --> A' + e( 12 - 13) = 3.13590 eV 2 --> 2 A' + e( 14 - 15) = 3.84439 eV 2 --> A' + e( 14 - 15) = 3.84439 eV 2 --> A'' + e( 16 - 16) = 4.60005 eV 1 --> A' + e( 17 - 18) = 6.59041 eV 2 --> A' + e( 17 - 18) = 6.59041 eV 2 --> A'' + e( 19 - 20) = 7.08616 eV 2 --> A' + e( 19 - 20) = 7.08616 eV 2 --> A'' + e( 21 - 21) = 7.68374 eV 1 --> A'' + e( 22 - 23) = 8.04148 eV 2 --> A' + e( 22 - 23) = 8.04148 eV 2 --> A'' + e( 24 - 25) = 9.34053 eV 2 --> A' + e( 24 - 25) = 9.34053 eV 2 --> A'' + e( 26 - 27) = 10.06877 eV 2 --> 2 A'' + e( 28 - 29) = 10.31339 eV 2 --> 2 A' + e( 30 - 30) = 10.46134 eV 1 --> A' + e( 31 - 31) = 11.06160 eV 1 --> A' + e( 32 - 32) = 12.91950 eV 1 --> A'' + e( 33 - 33) = 18.79153 eV 1 --> A' + e( 34 - 35) = 19.07072 eV 2 --> A' + e( 34 - 35) = 19.07072 eV 2 --> A'' + e( 36 - 36) = 19.76641 eV 1 --> A'' + e( 37 - 37) = 20.78056 eV 1 --> A' + e( 38 - 39) = 20.93417 eV 2 --> 2 A' + e( 40 - 41) = 20.94969 eV 2 --> A' + e( 40 - 41) = 20.94969 eV 2 --> A'' + e( 42 - 42) = 21.10025 eV 1 --> A' + e( 43 - 44) = 21.63797 eV 2 --> A' + e( 43 - 44) = 21.63797 eV 2 --> A'' + e( 45 - 45) = 22.43990 eV 1 --> A' + e( 46 - 47) = 22.59857 eV 2 --> A' + e( 46 - 47) = 22.59857 eV 2 --> A'' + e( 48 - 49) = 23.04680 eV 2 --> 2 A'' + e( 50 - 51) = 23.09325 eV 2 --> 2 A' + e( 52 - 53) = 25.35303 eV 2 --> A' + e( 52 - 53) = 25.35303 eV 2 --> A'' + e( 54 - 54) = 27.12847 eV 1 --> A' + e( 55 - 56) = 27.70618 eV 2 --> A' + e( 55 - 56) = 27.70618 eV 2 --> A'' + e( 57 - 58) = 27.89874 eV 2 --> 2 A' + e( 59 - 59) = 28.58527 eV 1 --> A'' + e( 60 - 61) = 28.69462 eV 2 --> A' + e( 60 - 61) = 28.69462 eV 2 --> A'' + e( 62 - 63) = 29.05295 eV 2 --> A' + e( 62 - 63) = 29.05295 eV 2 --> A'' + e( 64 - 64) = 29.41552 eV 1 --> A' + e( 65 - 66) = 32.67445 eV 2 --> A' + e( 65 - 66) = 32.67445 eV 2 --> A'' + e( 67 - 67) = 33.36579 eV 1 --> A' + e( 68 - 68) = 33.72067 eV 1 --> A' + e( 69 - 70) = 34.42743 eV 2 --> 2 A' + e( 71 - 71) = 35.12358 eV 1 --> A'' + e( 72 - 73) = 35.73289 eV 2 --> A' + e( 72 - 73) = 35.73289 eV 2 --> A'' + e( 74 - 75) = 35.80104 eV 2 --> A' + e( 74 - 75) = 35.80104 eV 2 --> A'' + e( 76 - 77) = 35.97582 eV 2 --> 2 A' + e( 78 - 78) = 36.94756 eV 1 --> A' + e( 79 - 79) = 37.46275 eV 1 --> A' + e( 80 - 81) = 37.54375 eV 2 --> A' + e( 80 - 81) = 37.54375 eV 2 --> A'' + e( 82 - 83) = 39.47119 eV 2 --> A' + e( 82 - 83) = 39.47119 eV 2 --> A'' + e( 84 - 85) = 39.54929 eV 2 --> 2 A'' + e( 86 - 87) = 39.71445 eV 2 --> 2 A' + e( 88 - 88) = 40.88987 eV 1 --> A'' + e( 89 - 90) = 41.44805 eV 2 --> A' + e( 89 - 90) = 41.44805 eV 2 --> A'' + e( 91 - 91) = 42.74704 eV 1 --> A' + e( 92 - 92) = 43.45513 eV 1 --> A' + e( 93 - 94) = 44.11490 eV 2 --> A' + e( 93 - 94) = 44.11490 eV 2 --> A'' + e( 95 - 96) = 46.26659 eV 2 --> A' + e( 95 - 96) = 46.26659 eV 2 --> A'' + e( 97 - 97) = 47.59334 eV 1 --> A' + e( 98 - 98) = 49.21991 eV 1 --> A'' + e( 99 -100) = 49.74759 eV 2 --> 2 A'' + e(101 -102) = 50.21399 eV 2 --> A' + e(101 -102) = 50.21399 eV 2 --> A'' + e(103 -104) = 51.33887 eV 2 --> A' + e(103 -104) = 51.33887 eV 2 --> A'' + e(105 -106) = 52.54248 eV 2 --> A' + e(105 -106) = 52.54248 eV 2 --> A'' + e(107 -107) = 52.60644 eV 1 --> A'' + e(108 -109) = 53.24064 eV 2 --> A' + e(108 -109) = 53.24064 eV 2 --> A'' + e(110 -110) = 53.36883 eV 1 --> A' + e(111 -112) = 53.73731 eV 2 --> 2 A' + e(113 -114) = 55.74259 eV 2 --> A' + e(113 -114) = 55.74259 eV 2 --> A'' + e(115 -115) = 56.72826 eV 1 --> A' + e(116 -117) = 56.85301 eV 2 --> 2 A' + e(118 -119) = 57.20010 eV 2 --> A' + e(118 -119) = 57.20010 eV 2 --> A'' + e(120 -121) = 57.65074 eV 2 --> 2 A'' + e(122 -122) = 58.12149 eV 1 --> A' + e(123 -123) = 58.39395 eV 1 --> A'' + e(124 -124) = 58.72022 eV 1 --> A' + e(125 -125) = 59.07898 eV 1 --> A' + e(126 -126) = 59.70690 eV 1 --> A'' + e(127 -128) = 60.15046 eV 2 --> A' + e(127 -128) = 60.15046 eV 2 --> A'' + e(129 -130) = 61.31645 eV 2 --> 2 A' + e(131 -132) = 61.34985 eV 2 --> A' + e(131 -132) = 61.34985 eV 2 --> A'' + e(133 -134) = 61.63293 eV 2 --> A' + e(133 -134) = 61.63293 eV 2 --> A'' + e(135 -135) = 63.50486 eV 1 --> A' + e(136 -136) = 63.53907 eV 1 --> A'' + e(137 -138) = 63.90006 eV 2 --> A' + e(137 -138) = 63.90006 eV 2 --> A'' + e(139 -140) = 65.70995 eV 2 --> A' + e(139 -140) = 65.70995 eV 2 --> A'' + e(141 -141) = 65.90989 eV 1 --> A' + e(142 -142) = 66.87766 eV 1 --> A'' + e(143 -144) = 67.06698 eV 2 --> 2 A' + e(145 -146) = 67.18455 eV 2 --> A' + e(145 -146) = 67.18455 eV 2 --> A'' + e(147 -148) = 68.46550 eV 2 --> A' + e(147 -148) = 68.46550 eV 2 --> A'' + e(149 -150) = 68.76172 eV 2 --> A' + e(149 -150) = 68.76172 eV 2 --> A'' + e(151 -152) = 69.10344 eV 2 --> A' + e(151 -152) = 69.10344 eV 2 --> A'' + e(153 -153) = 69.47450 eV 1 --> A' + e(154 -155) = 70.09493 eV 2 --> A' + e(154 -155) = 70.09493 eV 2 --> A'' + e(156 -157) = 70.60158 eV 2 --> 2 A'' + e(158 -158) = 70.98752 eV 1 --> A' + e(159 -160) = 71.36354 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18750, 0.18750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.46626 eV 1 --> A' + e( 2 - 3) = -4.12668 eV 2 --> 2 A' + e( 4 - 5) = -1.94154 eV 2 --> A' + e( 4 - 5) = -1.94154 eV 2 --> A'' + e( 6 - 7) = -1.76460 eV 2 --> A' + e( 6 - 7) = -1.76460 eV 2 --> A'' + e( 8 - 9) = 0.57669 eV 2 --> A' + e( 8 - 9) = 0.57669 eV 2 --> A'' + e( 10 - 10) = 0.67706 eV 1 --> A' + e( 11 - 11) = 1.18428 eV 1 --> A' + e( 12 - 13) = 2.86251 eV 2 --> 2 A' + e( 14 - 15) = 3.67707 eV 2 --> A' + e( 14 - 15) = 3.67707 eV 2 --> A'' + e( 16 - 16) = 4.78277 eV 1 --> A' + e( 17 - 18) = 6.64135 eV 2 --> A' + e( 17 - 18) = 6.64135 eV 2 --> A'' + e( 19 - 20) = 7.04057 eV 2 --> A' + e( 19 - 20) = 7.04057 eV 2 --> A'' + e( 21 - 21) = 7.61153 eV 1 --> A'' + e( 22 - 23) = 8.28317 eV 2 --> A' + e( 22 - 23) = 8.28317 eV 2 --> A'' + e( 24 - 25) = 9.48545 eV 2 --> A' + e( 24 - 25) = 9.48545 eV 2 --> A'' + e( 26 - 27) = 10.12008 eV 2 --> 2 A'' + e( 28 - 29) = 10.34201 eV 2 --> 2 A' + e( 30 - 30) = 10.72355 eV 1 --> A' + e( 31 - 31) = 11.28608 eV 1 --> A' + e( 32 - 32) = 12.97964 eV 1 --> A'' + e( 33 - 33) = 18.72068 eV 1 --> A' + e( 34 - 35) = 18.92094 eV 2 --> A' + e( 34 - 35) = 18.92094 eV 2 --> A'' + e( 36 - 36) = 19.67652 eV 1 --> A'' + e( 37 - 37) = 20.61143 eV 1 --> A' + e( 38 - 39) = 20.69240 eV 2 --> A' + e( 38 - 39) = 20.69240 eV 2 --> A'' + e( 40 - 40) = 20.95167 eV 1 --> A' + e( 41 - 42) = 21.04372 eV 2 --> 2 A' + e( 43 - 44) = 21.63221 eV 2 --> A' + e( 43 - 44) = 21.63221 eV 2 --> A'' + e( 45 - 45) = 22.01918 eV 1 --> A' + e( 46 - 47) = 22.53510 eV 2 --> A' + e( 46 - 47) = 22.53510 eV 2 --> A'' + e( 48 - 49) = 22.92842 eV 2 --> 2 A'' + e( 50 - 51) = 22.99779 eV 2 --> 2 A' + e( 52 - 53) = 25.04935 eV 2 --> A' + e( 52 - 53) = 25.04935 eV 2 --> A'' + e( 54 - 54) = 27.10053 eV 1 --> A' + e( 55 - 56) = 28.00556 eV 2 --> A' + e( 55 - 56) = 28.00556 eV 2 --> A'' + e( 57 - 58) = 28.10866 eV 2 --> 2 A' + e( 59 - 59) = 28.76608 eV 1 --> A'' + e( 60 - 61) = 28.77463 eV 2 --> A' + e( 60 - 61) = 28.77463 eV 2 --> A'' + e( 62 - 63) = 29.16868 eV 2 --> A' + e( 62 - 63) = 29.16868 eV 2 --> A'' + e( 64 - 64) = 29.50207 eV 1 --> A' + e( 65 - 66) = 32.92065 eV 2 --> A' + e( 65 - 66) = 32.92065 eV 2 --> A'' + e( 67 - 67) = 33.62067 eV 1 --> A' + e( 68 - 68) = 33.66800 eV 1 --> A' + e( 69 - 70) = 34.42453 eV 2 --> 2 A' + e( 71 - 71) = 35.35482 eV 1 --> A'' + e( 72 - 73) = 35.82694 eV 2 --> A' + e( 72 - 73) = 35.82694 eV 2 --> A'' + e( 74 - 75) = 35.87186 eV 2 --> A' + e( 74 - 75) = 35.87186 eV 2 --> A'' + e( 76 - 77) = 36.16320 eV 2 --> 2 A' + e( 78 - 78) = 37.07906 eV 1 --> A' + e( 79 - 79) = 37.38175 eV 1 --> A' + e( 80 - 81) = 37.57683 eV 2 --> A' + e( 80 - 81) = 37.57683 eV 2 --> A'' + e( 82 - 83) = 39.40520 eV 2 --> A' + e( 82 - 83) = 39.40520 eV 2 --> A'' + e( 84 - 85) = 39.51090 eV 2 --> 2 A'' + e( 86 - 87) = 39.53496 eV 2 --> 2 A' + e( 88 - 89) = 41.17877 eV 2 --> A' + e( 88 - 89) = 41.17877 eV 2 --> A'' + e( 90 - 90) = 41.26795 eV 1 --> A'' + e( 91 - 91) = 42.53613 eV 1 --> A' + e( 92 - 92) = 43.30261 eV 1 --> A' + e( 93 - 94) = 44.36777 eV 2 --> A' + e( 93 - 94) = 44.36777 eV 2 --> A'' + e( 95 - 96) = 46.21908 eV 2 --> A' + e( 95 - 96) = 46.21908 eV 2 --> A'' + e( 97 - 97) = 47.53149 eV 1 --> A' + e( 98 - 98) = 48.60926 eV 1 --> A'' + e( 99 -100) = 49.52615 eV 2 --> 2 A'' + e(101 -102) = 49.94344 eV 2 --> A' + e(101 -102) = 49.94344 eV 2 --> A'' + e(103 -104) = 51.21575 eV 2 --> A' + e(103 -104) = 51.21575 eV 2 --> A'' + e(105 -106) = 52.08615 eV 2 --> A' + e(105 -106) = 52.08615 eV 2 --> A'' + e(107 -107) = 52.52463 eV 1 --> A'' + e(108 -108) = 52.83465 eV 1 --> A' + e(109 -110) = 53.24836 eV 2 --> 2 A' + e(111 -112) = 53.62188 eV 2 --> A' + e(111 -112) = 53.62188 eV 2 --> A'' + e(113 -114) = 55.92190 eV 2 --> A' + e(113 -114) = 55.92190 eV 2 --> A'' + e(115 -115) = 57.08484 eV 1 --> A' + e(116 -117) = 57.08579 eV 2 --> 2 A' + e(118 -119) = 57.44197 eV 2 --> A' + e(118 -119) = 57.44197 eV 2 --> A'' + e(120 -120) = 57.86519 eV 1 --> A'' + e(121 -122) = 58.29957 eV 2 --> 2 A'' + e(123 -123) = 58.42853 eV 1 --> A' + e(124 -124) = 58.91854 eV 1 --> A' + e(125 -125) = 59.07770 eV 1 --> A' + e(126 -127) = 59.76171 eV 2 --> A' + e(126 -127) = 59.76171 eV 2 --> A'' + e(128 -128) = 59.82348 eV 1 --> A'' + e(129 -130) = 61.49570 eV 2 --> A' + e(129 -130) = 61.49570 eV 2 --> A'' + e(131 -132) = 61.59063 eV 2 --> A' + e(131 -132) = 61.59063 eV 2 --> A'' + e(133 -134) = 61.83269 eV 2 --> 2 A' + e(135 -135) = 63.36396 eV 1 --> A'' + e(136 -136) = 63.69524 eV 1 --> A' + e(137 -138) = 64.13231 eV 2 --> A' + e(137 -138) = 64.13231 eV 2 --> A'' + e(139 -140) = 65.76727 eV 2 --> A' + e(139 -140) = 65.76727 eV 2 --> A'' + e(141 -141) = 65.95743 eV 1 --> A' + e(142 -142) = 66.47500 eV 1 --> A'' + e(143 -144) = 66.89330 eV 2 --> A' + e(143 -144) = 66.89330 eV 2 --> A'' + e(145 -146) = 67.33334 eV 2 --> 2 A' + e(147 -148) = 68.52202 eV 2 --> A' + e(147 -148) = 68.52202 eV 2 --> A'' + e(149 -150) = 68.67600 eV 2 --> A' + e(149 -150) = 68.67600 eV 2 --> A'' + e(151 -151) = 69.04274 eV 1 --> A' + e(152 -153) = 69.40015 eV 2 --> A' + e(152 -153) = 69.40015 eV 2 --> A'' + e(154 -155) = 70.22199 eV 2 --> A' + e(154 -155) = 70.22199 eV 2 --> A'' + e(156 -157) = 70.73809 eV 2 --> 2 A'' + e(158 -158) = 70.75763 eV 1 --> A' + e(159 -160) = 71.28979 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 0.17500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.54949 eV 1 --> A' + e( 2 - 3) = -3.99362 eV 2 --> 2 A' + e( 4 - 5) = -1.83792 eV 2 --> A' + e( 4 - 5) = -1.83792 eV 2 --> A'' + e( 6 - 7) = -1.80468 eV 2 --> A' + e( 6 - 7) = -1.80468 eV 2 --> A'' + e( 8 - 9) = 0.50330 eV 2 --> A' + e( 8 - 9) = 0.50330 eV 2 --> A'' + e( 10 - 10) = 0.69218 eV 1 --> A' + e( 11 - 11) = 1.10935 eV 1 --> A' + e( 12 - 13) = 2.59354 eV 2 --> 2 A' + e( 14 - 15) = 3.49793 eV 2 --> A' + e( 14 - 15) = 3.49793 eV 2 --> A'' + e( 16 - 16) = 4.97759 eV 1 --> A' + e( 17 - 18) = 6.69099 eV 2 --> A' + e( 17 - 18) = 6.69099 eV 2 --> A'' + e( 19 - 20) = 7.00839 eV 2 --> A' + e( 19 - 20) = 7.00839 eV 2 --> A'' + e( 21 - 21) = 7.54262 eV 1 --> A'' + e( 22 - 23) = 8.52154 eV 2 --> A' + e( 22 - 23) = 8.52154 eV 2 --> A'' + e( 24 - 25) = 9.62272 eV 2 --> A' + e( 24 - 25) = 9.62272 eV 2 --> A'' + e( 26 - 27) = 10.17055 eV 2 --> 2 A'' + e( 28 - 29) = 10.37069 eV 2 --> 2 A' + e( 30 - 30) = 10.98351 eV 1 --> A' + e( 31 - 31) = 11.50623 eV 1 --> A' + e( 32 - 32) = 13.03550 eV 1 --> A'' + e( 33 - 33) = 18.65413 eV 1 --> A' + e( 34 - 35) = 18.78115 eV 2 --> A' + e( 34 - 35) = 18.78115 eV 2 --> A'' + e( 36 - 36) = 19.59226 eV 1 --> A'' + e( 37 - 38) = 20.44376 eV 2 --> A' + e( 37 - 38) = 20.44376 eV 2 --> A'' + e( 39 - 39) = 20.44627 eV 1 --> A' + e( 40 - 40) = 20.79632 eV 1 --> A' + e( 41 - 42) = 21.14911 eV 2 --> 2 A' + e( 43 - 43) = 21.60842 eV 1 --> A' + e( 44 - 45) = 21.63384 eV 2 --> A' + e( 44 - 45) = 21.63384 eV 2 --> A'' + e( 46 - 47) = 22.47517 eV 2 --> A' + e( 46 - 47) = 22.47517 eV 2 --> A'' + e( 48 - 49) = 22.81325 eV 2 --> 2 A'' + e( 50 - 51) = 22.90691 eV 2 --> 2 A' + e( 52 - 53) = 24.74631 eV 2 --> A' + e( 52 - 53) = 24.74631 eV 2 --> A'' + e( 54 - 54) = 27.06874 eV 1 --> A' + e( 55 - 56) = 28.29099 eV 2 --> A' + e( 55 - 56) = 28.29099 eV 2 --> A'' + e( 57 - 58) = 28.30134 eV 2 --> 2 A' + e( 59 - 60) = 28.84578 eV 2 --> A' + e( 59 - 60) = 28.84578 eV 2 --> A'' + e( 61 - 61) = 28.93941 eV 1 --> A'' + e( 62 - 63) = 29.28024 eV 2 --> A' + e( 62 - 63) = 29.28024 eV 2 --> A'' + e( 64 - 64) = 29.57928 eV 1 --> A' + e( 65 - 66) = 33.16950 eV 2 --> A' + e( 65 - 66) = 33.16950 eV 2 --> A'' + e( 67 - 67) = 33.52084 eV 1 --> A' + e( 68 - 68) = 33.96531 eV 1 --> A' + e( 69 - 70) = 34.43904 eV 2 --> 2 A' + e( 71 - 71) = 35.60163 eV 1 --> A'' + e( 72 - 73) = 35.85572 eV 2 --> A' + e( 72 - 73) = 35.85572 eV 2 --> A'' + e( 74 - 75) = 36.00219 eV 2 --> A' + e( 74 - 75) = 36.00219 eV 2 --> A'' + e( 76 - 77) = 36.35960 eV 2 --> 2 A' + e( 78 - 78) = 37.23094 eV 1 --> A' + e( 79 - 79) = 37.30108 eV 1 --> A' + e( 80 - 81) = 37.60414 eV 2 --> A' + e( 80 - 81) = 37.60414 eV 2 --> A'' + e( 82 - 83) = 39.35009 eV 2 --> A' + e( 82 - 83) = 39.35009 eV 2 --> A'' + e( 84 - 85) = 39.36718 eV 2 --> 2 A' + e( 86 - 87) = 39.48033 eV 2 --> 2 A'' + e( 88 - 89) = 40.92642 eV 2 --> A' + e( 88 - 89) = 40.92642 eV 2 --> A'' + e( 90 - 90) = 41.64988 eV 1 --> A'' + e( 91 - 91) = 42.33782 eV 1 --> A' + e( 92 - 92) = 43.15353 eV 1 --> A' + e( 93 - 94) = 44.60155 eV 2 --> A' + e( 93 - 94) = 44.60155 eV 2 --> A'' + e( 95 - 96) = 46.17205 eV 2 --> A' + e( 95 - 96) = 46.17205 eV 2 --> A'' + e( 97 - 97) = 47.44936 eV 1 --> A' + e( 98 - 98) = 48.00750 eV 1 --> A'' + e( 99 -100) = 49.31345 eV 2 --> 2 A'' + e(101 -102) = 49.68348 eV 2 --> A' + e(101 -102) = 49.68348 eV 2 --> A'' + e(103 -104) = 51.08955 eV 2 --> A' + e(103 -104) = 51.08955 eV 2 --> A'' + e(105 -106) = 51.63675 eV 2 --> A' + e(105 -106) = 51.63675 eV 2 --> A'' + e(107 -107) = 52.31798 eV 1 --> A' + e(108 -108) = 52.44781 eV 1 --> A'' + e(109 -110) = 52.75348 eV 2 --> 2 A' + e(111 -112) = 54.05171 eV 2 --> A' + e(111 -112) = 54.05171 eV 2 --> A'' + e(113 -114) = 56.06666 eV 2 --> A' + e(113 -114) = 56.06666 eV 2 --> A'' + e(115 -116) = 57.31946 eV 2 --> 2 A' + e(117 -117) = 57.33398 eV 1 --> A'' + e(118 -118) = 57.44764 eV 1 --> A' + e(119 -120) = 57.67711 eV 2 --> A' + e(119 -120) = 57.67711 eV 2 --> A'' + e(121 -121) = 58.71914 eV 1 --> A' + e(122 -123) = 58.95440 eV 2 --> 2 A'' + e(124 -124) = 59.10330 eV 1 --> A' + e(125 -125) = 59.11328 eV 1 --> A' + e(126 -127) = 59.37859 eV 2 --> A' + e(126 -127) = 59.37859 eV 2 --> A'' + e(128 -128) = 59.93377 eV 1 --> A'' + e(129 -130) = 61.56283 eV 2 --> A' + e(129 -130) = 61.56283 eV 2 --> A'' + e(131 -132) = 61.69000 eV 2 --> A' + e(131 -132) = 61.69000 eV 2 --> A'' + e(133 -134) = 62.33910 eV 2 --> 2 A' + e(135 -135) = 63.20496 eV 1 --> A'' + e(136 -136) = 63.85513 eV 1 --> A' + e(137 -138) = 64.36536 eV 2 --> A' + e(137 -138) = 64.36536 eV 2 --> A'' + e(139 -140) = 65.82042 eV 2 --> A' + e(139 -140) = 65.82042 eV 2 --> A'' + e(141 -141) = 65.99970 eV 1 --> A' + e(142 -142) = 66.09410 eV 1 --> A'' + e(143 -144) = 66.61205 eV 2 --> A' + e(143 -144) = 66.61205 eV 2 --> A'' + e(145 -146) = 67.61253 eV 2 --> 2 A' + e(147 -148) = 68.26771 eV 2 --> A' + e(147 -148) = 68.26771 eV 2 --> A'' + e(149 -149) = 68.60432 eV 1 --> A' + e(150 -151) = 68.87181 eV 2 --> A' + e(150 -151) = 68.87181 eV 2 --> A'' + e(152 -153) = 69.70762 eV 2 --> A' + e(152 -153) = 69.70762 eV 2 --> A'' + e(154 -155) = 70.34427 eV 2 --> A' + e(154 -155) = 70.34427 eV 2 --> A'' + e(156 -156) = 70.48919 eV 1 --> A' + e(157 -158) = 70.86268 eV 2 --> 2 A'' + e(159 -160) = 71.23075 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16250, 0.16250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.62707 eV 1 --> A' + e( 2 - 3) = -3.85689 eV 2 --> 2 A' + e( 4 - 5) = -1.90629 eV 2 --> A' + e( 4 - 5) = -1.90629 eV 2 --> A'' + e( 6 - 7) = -1.66305 eV 2 --> A' + e( 6 - 7) = -1.66305 eV 2 --> A'' + e( 8 - 9) = 0.43440 eV 2 --> A' + e( 8 - 9) = 0.43440 eV 2 --> A'' + e( 10 - 10) = 0.69873 eV 1 --> A' + e( 11 - 11) = 1.03964 eV 1 --> A' + e( 12 - 13) = 2.32989 eV 2 --> 2 A' + e( 14 - 15) = 3.30920 eV 2 --> A' + e( 14 - 15) = 3.30920 eV 2 --> A'' + e( 16 - 16) = 5.18161 eV 1 --> A' + e( 17 - 18) = 6.73913 eV 2 --> A' + e( 17 - 18) = 6.73913 eV 2 --> A'' + e( 19 - 20) = 6.98755 eV 2 --> A' + e( 19 - 20) = 6.98755 eV 2 --> A'' + e( 21 - 21) = 7.47905 eV 1 --> A'' + e( 22 - 23) = 8.75526 eV 2 --> A' + e( 22 - 23) = 8.75526 eV 2 --> A'' + e( 24 - 25) = 9.75192 eV 2 --> A' + e( 24 - 25) = 9.75192 eV 2 --> A'' + e( 26 - 27) = 10.21971 eV 2 --> 2 A'' + e( 28 - 29) = 10.39756 eV 2 --> 2 A' + e( 30 - 30) = 11.23936 eV 1 --> A' + e( 31 - 31) = 11.71988 eV 1 --> A' + e( 32 - 32) = 13.08711 eV 1 --> A'' + e( 33 - 33) = 18.59214 eV 1 --> A' + e( 34 - 35) = 18.65219 eV 2 --> A' + e( 34 - 35) = 18.65219 eV 2 --> A'' + e( 36 - 36) = 19.51367 eV 1 --> A'' + e( 37 - 38) = 20.20419 eV 2 --> A' + e( 37 - 38) = 20.20419 eV 2 --> A'' + e( 39 - 39) = 20.28550 eV 1 --> A' + e( 40 - 40) = 20.63506 eV 1 --> A' + e( 41 - 41) = 21.21070 eV 1 --> A' + e( 42 - 43) = 21.24887 eV 2 --> 2 A' + e( 44 - 45) = 21.64218 eV 2 --> A' + e( 44 - 45) = 21.64218 eV 2 --> A'' + e( 46 - 47) = 22.41874 eV 2 --> A' + e( 46 - 47) = 22.41874 eV 2 --> A'' + e( 48 - 49) = 22.70195 eV 2 --> 2 A'' + e( 50 - 51) = 22.82028 eV 2 --> 2 A' + e( 52 - 53) = 24.44733 eV 2 --> A' + e( 52 - 53) = 24.44733 eV 2 --> A'' + e( 54 - 54) = 27.03404 eV 1 --> A' + e( 55 - 56) = 28.47085 eV 2 --> 2 A' + e( 57 - 58) = 28.56261 eV 2 --> A' + e( 57 - 58) = 28.56261 eV 2 --> A'' + e( 59 - 60) = 28.90785 eV 2 --> A' + e( 59 - 60) = 28.90785 eV 2 --> A'' + e( 61 - 61) = 29.10458 eV 1 --> A'' + e( 62 - 63) = 29.38862 eV 2 --> A' + e( 62 - 63) = 29.38862 eV 2 --> A'' + e( 64 - 64) = 29.66165 eV 1 --> A' + e( 65 - 66) = 33.41742 eV 2 --> A' + e( 65 - 66) = 33.41742 eV 2 --> A'' + e( 67 - 67) = 33.42221 eV 1 --> A' + e( 68 - 68) = 34.25999 eV 1 --> A' + e( 69 - 70) = 34.46942 eV 2 --> 2 A' + e( 71 - 71) = 35.86382 eV 1 --> A'' + e( 72 - 73) = 35.88723 eV 2 --> A' + e( 72 - 73) = 35.88723 eV 2 --> A'' + e( 74 - 75) = 36.12500 eV 2 --> A' + e( 74 - 75) = 36.12500 eV 2 --> A'' + e( 76 - 77) = 36.56245 eV 2 --> 2 A' + e( 78 - 78) = 37.22427 eV 1 --> A' + e( 79 - 79) = 37.40182 eV 1 --> A' + e( 80 - 81) = 37.62559 eV 2 --> A' + e( 80 - 81) = 37.62559 eV 2 --> A'' + e( 82 - 83) = 39.20915 eV 2 --> 2 A' + e( 84 - 85) = 39.30609 eV 2 --> A' + e( 84 - 85) = 39.30609 eV 2 --> A'' + e( 86 - 87) = 39.45676 eV 2 --> 2 A'' + e( 88 - 89) = 40.69282 eV 2 --> A' + e( 88 - 89) = 40.69282 eV 2 --> A'' + e( 90 - 90) = 42.03580 eV 1 --> A'' + e( 91 - 91) = 42.15218 eV 1 --> A' + e( 92 - 92) = 43.00672 eV 1 --> A' + e( 93 - 94) = 44.81652 eV 2 --> A' + e( 93 - 94) = 44.81652 eV 2 --> A'' + e( 95 - 96) = 46.12651 eV 2 --> A' + e( 95 - 96) = 46.12651 eV 2 --> A'' + e( 97 - 97) = 47.35065 eV 1 --> A' + e( 98 - 98) = 47.41490 eV 1 --> A'' + e( 99 -100) = 49.11037 eV 2 --> 2 A'' + e(101 -102) = 49.43514 eV 2 --> A' + e(101 -102) = 49.43514 eV 2 --> A'' + e(103 -104) = 50.97089 eV 2 --> A' + e(103 -104) = 50.97089 eV 2 --> A'' + e(105 -106) = 51.19663 eV 2 --> A' + e(105 -106) = 51.19663 eV 2 --> A'' + e(107 -107) = 51.82034 eV 1 --> A' + e(108 -109) = 52.25485 eV 2 --> 2 A' + e(110 -110) = 52.37603 eV 1 --> A'' + e(111 -112) = 54.52067 eV 2 --> A' + e(111 -112) = 54.52067 eV 2 --> A'' + e(113 -114) = 56.14408 eV 2 --> A' + e(113 -114) = 56.14408 eV 2 --> A'' + e(115 -115) = 56.80436 eV 1 --> A'' + e(116 -117) = 57.55186 eV 2 --> 2 A' + e(118 -118) = 57.81745 eV 1 --> A' + e(119 -120) = 57.90343 eV 2 --> A' + e(119 -120) = 57.90343 eV 2 --> A'' + e(121 -121) = 58.99089 eV 1 --> A' + e(122 -123) = 59.06982 eV 2 --> A' + e(122 -123) = 59.06982 eV 2 --> A'' + e(124 -124) = 59.15806 eV 1 --> A' + e(125 -125) = 59.30029 eV 1 --> A' + e(126 -127) = 59.61416 eV 2 --> 2 A'' + e(128 -128) = 60.03752 eV 1 --> A'' + e(129 -130) = 61.54927 eV 2 --> A' + e(129 -130) = 61.54927 eV 2 --> A'' + e(131 -132) = 61.89694 eV 2 --> A' + e(131 -132) = 61.89694 eV 2 --> A'' + e(133 -134) = 62.83105 eV 2 --> 2 A' + e(135 -135) = 63.06273 eV 1 --> A'' + e(136 -136) = 63.98747 eV 1 --> A' + e(137 -138) = 64.59886 eV 2 --> A' + e(137 -138) = 64.59886 eV 2 --> A'' + e(139 -139) = 65.73564 eV 1 --> A'' + e(140 -141) = 65.87402 eV 2 --> A' + e(140 -141) = 65.87402 eV 2 --> A'' + e(142 -142) = 66.03392 eV 1 --> A' + e(143 -144) = 66.34201 eV 2 --> A' + e(143 -144) = 66.34201 eV 2 --> A'' + e(145 -146) = 67.90091 eV 2 --> 2 A' + e(147 -148) = 67.99871 eV 2 --> A' + e(147 -148) = 67.99871 eV 2 --> A'' + e(149 -149) = 68.16743 eV 1 --> A' + e(150 -151) = 69.04965 eV 2 --> A' + e(150 -151) = 69.04965 eV 2 --> A'' + e(152 -153) = 70.01797 eV 2 --> A' + e(152 -153) = 70.01797 eV 2 --> A'' + e(154 -154) = 70.18880 eV 1 --> A' + e(155 -156) = 70.46215 eV 2 --> A' + e(155 -156) = 70.46215 eV 2 --> A'' + e(157 -158) = 70.97470 eV 2 --> 2 A'' + e(159 -160) = 71.18161 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.15000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.69893 eV 1 --> A' + e( 2 - 3) = -3.71688 eV 2 --> 2 A' + e( 4 - 5) = -1.96950 eV 2 --> A' + e( 4 - 5) = -1.96950 eV 2 --> A'' + e( 6 - 7) = -1.51604 eV 2 --> A' + e( 6 - 7) = -1.51604 eV 2 --> A'' + e( 8 - 9) = 0.37012 eV 2 --> A' + e( 8 - 9) = 0.37012 eV 2 --> A'' + e( 10 - 10) = 0.69844 eV 1 --> A' + e( 11 - 11) = 0.97488 eV 1 --> A' + e( 12 - 13) = 2.07102 eV 2 --> 2 A' + e( 14 - 15) = 3.11219 eV 2 --> A' + e( 14 - 15) = 3.11219 eV 2 --> A'' + e( 16 - 16) = 5.38910 eV 1 --> A' + e( 17 - 18) = 6.78525 eV 2 --> A' + e( 17 - 18) = 6.78525 eV 2 --> A'' + e( 19 - 20) = 6.97712 eV 2 --> A' + e( 19 - 20) = 6.97712 eV 2 --> A'' + e( 21 - 21) = 7.41992 eV 1 --> A'' + e( 22 - 23) = 8.98311 eV 2 --> A' + e( 22 - 23) = 8.98311 eV 2 --> A'' + e( 24 - 25) = 9.87276 eV 2 --> A' + e( 24 - 25) = 9.87276 eV 2 --> A'' + e( 26 - 27) = 10.26723 eV 2 --> 2 A'' + e( 28 - 29) = 10.42199 eV 2 --> 2 A' + e( 30 - 30) = 11.49172 eV 1 --> A' + e( 31 - 31) = 11.92843 eV 1 --> A' + e( 32 - 32) = 13.13454 eV 1 --> A'' + e( 33 - 33) = 18.53425 eV 1 --> A' + e( 34 - 35) = 18.53507 eV 2 --> A' + e( 34 - 35) = 18.53507 eV 2 --> A'' + e( 36 - 36) = 19.44078 eV 1 --> A'' + e( 37 - 38) = 19.97480 eV 2 --> A' + e( 37 - 38) = 19.97480 eV 2 --> A'' + e( 39 - 39) = 20.12961 eV 1 --> A' + e( 40 - 40) = 20.46984 eV 1 --> A' + e( 41 - 41) = 20.82591 eV 1 --> A' + e( 42 - 43) = 21.34295 eV 2 --> 2 A' + e( 44 - 45) = 21.65796 eV 2 --> A' + e( 44 - 45) = 21.65796 eV 2 --> A'' + e( 46 - 47) = 22.36579 eV 2 --> A' + e( 46 - 47) = 22.36579 eV 2 --> A'' + e( 48 - 49) = 22.59528 eV 2 --> 2 A'' + e( 50 - 51) = 22.73866 eV 2 --> 2 A' + e( 52 - 53) = 24.15580 eV 2 --> A' + e( 52 - 53) = 24.15580 eV 2 --> A'' + e( 54 - 54) = 26.99740 eV 1 --> A' + e( 55 - 56) = 28.61659 eV 2 --> 2 A' + e( 57 - 58) = 28.81749 eV 2 --> A' + e( 57 - 58) = 28.81749 eV 2 --> A'' + e( 59 - 60) = 28.96135 eV 2 --> A' + e( 59 - 60) = 28.96135 eV 2 --> A'' + e( 61 - 61) = 29.26094 eV 1 --> A'' + e( 62 - 63) = 29.49292 eV 2 --> A' + e( 62 - 63) = 29.49292 eV 2 --> A'' + e( 64 - 64) = 29.73840 eV 1 --> A' + e( 65 - 65) = 33.32586 eV 1 --> A' + e( 66 - 67) = 33.66112 eV 2 --> A' + e( 66 - 67) = 33.66112 eV 2 --> A'' + e( 68 - 69) = 34.51509 eV 2 --> 2 A' + e( 70 - 70) = 34.54836 eV 1 --> A' + e( 71 - 72) = 35.92664 eV 2 --> A' + e( 71 - 72) = 35.92664 eV 2 --> A'' + e( 73 - 73) = 36.14117 eV 1 --> A'' + e( 74 - 75) = 36.23968 eV 2 --> A' + e( 74 - 75) = 36.23968 eV 2 --> A'' + e( 76 - 77) = 36.77061 eV 2 --> 2 A' + e( 78 - 78) = 37.14772 eV 1 --> A' + e( 79 - 79) = 37.59056 eV 1 --> A' + e( 80 - 81) = 37.64303 eV 2 --> A' + e( 80 - 81) = 37.64303 eV 2 --> A'' + e( 82 - 83) = 39.06337 eV 2 --> 2 A' + e( 84 - 85) = 39.27338 eV 2 --> A' + e( 84 - 85) = 39.27338 eV 2 --> A'' + e( 86 - 87) = 39.43940 eV 2 --> 2 A'' + e( 88 - 89) = 40.47982 eV 2 --> A' + e( 88 - 89) = 40.47982 eV 2 --> A'' + e( 90 - 90) = 41.98033 eV 1 --> A' + e( 91 - 91) = 42.42404 eV 1 --> A'' + e( 92 - 92) = 42.86116 eV 1 --> A' + e( 93 - 94) = 45.01159 eV 2 --> A' + e( 93 - 94) = 45.01159 eV 2 --> A'' + e( 95 - 96) = 46.08546 eV 2 --> A' + e( 95 - 96) = 46.08546 eV 2 --> A'' + e( 97 - 97) = 46.83169 eV 1 --> A'' + e( 98 - 98) = 47.23295 eV 1 --> A' + e( 99 -100) = 48.91783 eV 2 --> 2 A'' + e(101 -102) = 49.19995 eV 2 --> A' + e(101 -102) = 49.19995 eV 2 --> A'' + e(103 -104) = 50.76828 eV 2 --> A' + e(103 -104) = 50.76828 eV 2 --> A'' + e(105 -106) = 50.86627 eV 2 --> A' + e(105 -106) = 50.86627 eV 2 --> A'' + e(107 -107) = 51.34373 eV 1 --> A' + e(108 -109) = 51.75611 eV 2 --> 2 A' + e(110 -110) = 52.30935 eV 1 --> A'' + e(111 -112) = 55.02307 eV 2 --> A' + e(111 -112) = 55.02307 eV 2 --> A'' + e(113 -114) = 56.11397 eV 2 --> A' + e(113 -114) = 56.11397 eV 2 --> A'' + e(115 -115) = 56.27866 eV 1 --> A'' + e(116 -117) = 57.77996 eV 2 --> 2 A' + e(118 -119) = 58.12024 eV 2 --> A' + e(118 -119) = 58.12024 eV 2 --> A'' + e(120 -120) = 58.19298 eV 1 --> A' + e(121 -122) = 58.88647 eV 2 --> A' + e(121 -122) = 58.88647 eV 2 --> A'' + e(123 -123) = 59.24285 eV 1 --> A' + e(124 -124) = 59.24480 eV 1 --> A' + e(125 -125) = 59.48370 eV 1 --> A' + e(126 -126) = 60.13450 eV 1 --> A'' + e(127 -128) = 60.27782 eV 2 --> 2 A'' + e(129 -130) = 61.55084 eV 2 --> A' + e(129 -130) = 61.55084 eV 2 --> A'' + e(131 -132) = 62.10379 eV 2 --> A' + e(131 -132) = 62.10379 eV 2 --> A'' + e(133 -133) = 62.93465 eV 1 --> A'' + e(134 -135) = 63.30527 eV 2 --> 2 A' + e(136 -136) = 64.09116 eV 1 --> A' + e(137 -138) = 64.83250 eV 2 --> A' + e(137 -138) = 64.83250 eV 2 --> A'' + e(139 -139) = 65.40032 eV 1 --> A'' + e(140 -141) = 65.93156 eV 2 --> A' + e(140 -141) = 65.93156 eV 2 --> A'' + e(142 -142) = 66.04971 eV 1 --> A' + e(143 -144) = 66.08617 eV 2 --> A' + e(143 -144) = 66.08617 eV 2 --> A'' + e(145 -146) = 67.71338 eV 2 --> A' + e(145 -146) = 67.71338 eV 2 --> A'' + e(147 -147) = 67.73922 eV 1 --> A' + e(148 -149) = 68.19438 eV 2 --> 2 A' + e(150 -151) = 69.20749 eV 2 --> A' + e(150 -151) = 69.20749 eV 2 --> A'' + e(152 -152) = 69.85882 eV 1 --> A' + e(153 -154) = 70.32570 eV 2 --> A' + e(153 -154) = 70.32570 eV 2 --> A'' + e(155 -156) = 70.57429 eV 2 --> A' + e(155 -156) = 70.57429 eV 2 --> A'' + e(157 -158) = 70.74519 eV 2 --> A' + e(157 -158) = 70.74519 eV 2 --> A'' + e(159 -160) = 71.07361 eV 2 --> 2 A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13750, 0.13750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.76480 eV 1 --> A' + e( 2 - 3) = -3.57414 eV 2 --> 2 A' + e( 4 - 5) = -2.02789 eV 2 --> A' + e( 4 - 5) = -2.02789 eV 2 --> A'' + e( 6 - 7) = -1.36414 eV 2 --> A' + e( 6 - 7) = -1.36414 eV 2 --> A'' + e( 8 - 9) = 0.31063 eV 2 --> A' + e( 8 - 9) = 0.31063 eV 2 --> A'' + e( 10 - 10) = 0.69341 eV 1 --> A' + e( 11 - 11) = 0.91537 eV 1 --> A' + e( 12 - 13) = 1.81829 eV 2 --> 2 A' + e( 14 - 15) = 2.90907 eV 2 --> A' + e( 14 - 15) = 2.90907 eV 2 --> A'' + e( 16 - 16) = 5.59928 eV 1 --> A' + e( 17 - 18) = 6.82901 eV 2 --> A' + e( 17 - 18) = 6.82901 eV 2 --> A'' + e( 19 - 20) = 6.97447 eV 2 --> A' + e( 19 - 20) = 6.97447 eV 2 --> A'' + e( 21 - 21) = 7.36530 eV 1 --> A'' + e( 22 - 23) = 9.20227 eV 2 --> A' + e( 22 - 23) = 9.20227 eV 2 --> A'' + e( 24 - 25) = 9.98445 eV 2 --> A' + e( 24 - 25) = 9.98445 eV 2 --> A'' + e( 26 - 27) = 10.31273 eV 2 --> 2 A'' + e( 28 - 29) = 10.44614 eV 2 --> 2 A' + e( 30 - 30) = 11.73841 eV 1 --> A' + e( 31 - 31) = 12.12997 eV 1 --> A' + e( 32 - 32) = 13.17785 eV 1 --> A'' + e( 33 - 34) = 18.42999 eV 2 --> A' + e( 33 - 34) = 18.42999 eV 2 --> A'' + e( 35 - 35) = 18.48095 eV 1 --> A' + e( 36 - 36) = 19.37502 eV 1 --> A'' + e( 37 - 38) = 19.75608 eV 2 --> A' + e( 37 - 38) = 19.75608 eV 2 --> A'' + e( 39 - 39) = 19.98156 eV 1 --> A' + e( 40 - 40) = 20.30224 eV 1 --> A' + e( 41 - 41) = 20.45756 eV 1 --> A' + e( 42 - 43) = 21.43123 eV 2 --> 2 A' + e( 44 - 45) = 21.67756 eV 2 --> A' + e( 44 - 45) = 21.67756 eV 2 --> A'' + e( 46 - 47) = 22.31631 eV 2 --> A' + e( 46 - 47) = 22.31631 eV 2 --> A'' + e( 48 - 49) = 22.49399 eV 2 --> 2 A'' + e( 50 - 51) = 22.66250 eV 2 --> 2 A' + e( 52 - 53) = 23.87477 eV 2 --> A' + e( 52 - 53) = 23.87477 eV 2 --> A'' + e( 54 - 54) = 26.95982 eV 1 --> A' + e( 55 - 56) = 28.73914 eV 2 --> 2 A' + e( 57 - 58) = 29.00543 eV 2 --> A' + e( 57 - 58) = 29.00543 eV 2 --> A'' + e( 59 - 60) = 29.05370 eV 2 --> A' + e( 59 - 60) = 29.05370 eV 2 --> A'' + e( 61 - 61) = 29.40781 eV 1 --> A'' + e( 62 - 63) = 29.59291 eV 2 --> A' + e( 62 - 63) = 29.59291 eV 2 --> A'' + e( 64 - 64) = 29.81122 eV 1 --> A' + e( 65 - 65) = 33.23461 eV 1 --> A' + e( 66 - 67) = 33.89744 eV 2 --> A' + e( 66 - 67) = 33.89744 eV 2 --> A'' + e( 68 - 69) = 34.57529 eV 2 --> 2 A' + e( 70 - 70) = 34.82884 eV 1 --> A' + e( 71 - 72) = 35.97178 eV 2 --> A' + e( 71 - 72) = 35.97178 eV 2 --> A'' + e( 73 - 74) = 36.34418 eV 2 --> A' + e( 73 - 74) = 36.34418 eV 2 --> A'' + e( 75 - 75) = 36.43344 eV 1 --> A'' + e( 76 - 77) = 36.98074 eV 2 --> 2 A' + e( 78 - 78) = 37.07546 eV 1 --> A' + e( 79 - 80) = 37.65511 eV 2 --> A' + e( 79 - 80) = 37.65511 eV 2 --> A'' + e( 81 - 81) = 37.79536 eV 1 --> A' + e( 82 - 83) = 38.93300 eV 2 --> 2 A' + e( 84 - 85) = 39.25207 eV 2 --> A' + e( 84 - 85) = 39.25207 eV 2 --> A'' + e( 86 - 87) = 39.42743 eV 2 --> 2 A'' + e( 88 - 89) = 40.28777 eV 2 --> A' + e( 88 - 89) = 40.28777 eV 2 --> A'' + e( 90 - 90) = 41.82229 eV 1 --> A' + e( 91 - 91) = 42.71548 eV 1 --> A' + e( 92 - 92) = 42.81313 eV 1 --> A'' + e( 93 - 94) = 45.18705 eV 2 --> A' + e( 93 - 94) = 45.18705 eV 2 --> A'' + e( 95 - 96) = 46.04801 eV 2 --> A' + e( 95 - 96) = 46.04801 eV 2 --> A'' + e( 97 - 97) = 46.25815 eV 1 --> A'' + e( 98 - 98) = 47.10326 eV 1 --> A' + e( 99 -100) = 48.73669 eV 2 --> 2 A'' + e(101 -102) = 48.97785 eV 2 --> A' + e(101 -102) = 48.97785 eV 2 --> A'' + e(103 -104) = 50.35437 eV 2 --> A' + e(103 -104) = 50.35437 eV 2 --> A'' + e(105 -106) = 50.78086 eV 2 --> A' + e(105 -106) = 50.78086 eV 2 --> A'' + e(107 -107) = 50.89010 eV 1 --> A' + e(108 -109) = 51.26124 eV 2 --> 2 A' + e(110 -110) = 52.24781 eV 1 --> A'' + e(111 -112) = 55.55496 eV 2 --> A' + e(111 -112) = 55.55496 eV 2 --> A'' + e(113 -113) = 55.75968 eV 1 --> A'' + e(114 -115) = 55.95348 eV 2 --> A' + e(114 -115) = 55.95348 eV 2 --> A'' + e(116 -117) = 58.00272 eV 2 --> 2 A' + e(118 -119) = 58.32312 eV 2 --> A' + e(118 -119) = 58.32312 eV 2 --> A'' + e(120 -120) = 58.57402 eV 1 --> A' + e(121 -122) = 58.85632 eV 2 --> A' + e(121 -122) = 58.85632 eV 2 --> A'' + e(123 -123) = 59.35803 eV 1 --> A' + e(124 -124) = 59.48889 eV 1 --> A' + e(125 -125) = 59.66050 eV 1 --> A' + e(126 -126) = 60.22951 eV 1 --> A'' + e(127 -128) = 60.94404 eV 2 --> 2 A'' + e(129 -130) = 61.56648 eV 2 --> A' + e(129 -130) = 61.56648 eV 2 --> A'' + e(131 -132) = 62.30344 eV 2 --> A' + e(131 -132) = 62.30344 eV 2 --> A'' + e(133 -133) = 62.81962 eV 1 --> A'' + e(134 -135) = 63.76169 eV 2 --> 2 A' + e(136 -136) = 64.16862 eV 1 --> A' + e(137 -138) = 65.06350 eV 2 --> A' + e(137 -138) = 65.06350 eV 2 --> A'' + e(139 -139) = 65.08879 eV 1 --> A'' + e(140 -141) = 65.84633 eV 2 --> A' + e(140 -141) = 65.84633 eV 2 --> A'' + e(142 -143) = 65.99449 eV 2 --> A' + e(142 -143) = 65.99449 eV 2 --> A'' + e(144 -144) = 66.03483 eV 1 --> A' + e(145 -145) = 67.33871 eV 1 --> A' + e(146 -147) = 67.41070 eV 2 --> A' + e(146 -147) = 67.41070 eV 2 --> A'' + e(148 -149) = 68.48839 eV 2 --> 2 A' + e(150 -151) = 69.34409 eV 2 --> A' + e(150 -151) = 69.34409 eV 2 --> A'' + e(152 -152) = 69.50667 eV 1 --> A' + e(153 -154) = 70.26448 eV 2 --> A' + e(153 -154) = 70.26448 eV 2 --> A'' + e(155 -156) = 70.61572 eV 2 --> A' + e(155 -156) = 70.61572 eV 2 --> A'' + e(157 -158) = 70.67665 eV 2 --> A' + e(157 -158) = 70.67665 eV 2 --> A'' + e(159 -160) = 71.10695 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12500, 0.12500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.82527 eV 1 --> A' + e( 2 - 3) = -3.42934 eV 2 --> 2 A' + e( 4 - 5) = -2.08127 eV 2 --> A' + e( 4 - 5) = -2.08127 eV 2 --> A'' + e( 6 - 7) = -1.20756 eV 2 --> A' + e( 6 - 7) = -1.20756 eV 2 --> A'' + e( 8 - 9) = 0.25599 eV 2 --> A' + e( 8 - 9) = 0.25599 eV 2 --> A'' + e( 10 - 10) = 0.68498 eV 1 --> A' + e( 11 - 11) = 0.86101 eV 1 --> A' + e( 12 - 13) = 1.57254 eV 2 --> 2 A' + e( 14 - 15) = 2.70146 eV 2 --> A' + e( 14 - 15) = 2.70146 eV 2 --> A'' + e( 16 - 16) = 5.80773 eV 1 --> A' + e( 17 - 18) = 6.86984 eV 2 --> A' + e( 17 - 18) = 6.86984 eV 2 --> A'' + e( 19 - 20) = 6.97748 eV 2 --> A' + e( 19 - 20) = 6.97748 eV 2 --> A'' + e( 21 - 21) = 7.31524 eV 1 --> A'' + e( 22 - 23) = 9.41304 eV 2 --> A' + e( 22 - 23) = 9.41304 eV 2 --> A'' + e( 24 - 25) = 10.08740 eV 2 --> A' + e( 24 - 25) = 10.08740 eV 2 --> A'' + e( 26 - 27) = 10.35586 eV 2 --> 2 A'' + e( 28 - 29) = 10.46875 eV 2 --> 2 A' + e( 30 - 30) = 11.97776 eV 1 --> A' + e( 31 - 31) = 12.32225 eV 1 --> A' + e( 32 - 32) = 13.21710 eV 1 --> A'' + e( 33 - 34) = 18.33739 eV 2 --> A' + e( 33 - 34) = 18.33739 eV 2 --> A'' + e( 35 - 35) = 18.43217 eV 1 --> A' + e( 36 - 36) = 19.31356 eV 1 --> A'' + e( 37 - 38) = 19.54857 eV 2 --> A' + e( 37 - 38) = 19.54857 eV 2 --> A'' + e( 39 - 39) = 19.83760 eV 1 --> A' + e( 40 - 40) = 20.10752 eV 1 --> A' + e( 41 - 41) = 20.13351 eV 1 --> A' + e( 42 - 43) = 21.51326 eV 2 --> 2 A' + e( 44 - 45) = 21.70101 eV 2 --> A' + e( 44 - 45) = 21.70101 eV 2 --> A'' + e( 46 - 47) = 22.26975 eV 2 --> A' + e( 46 - 47) = 22.26975 eV 2 --> A'' + e( 48 - 49) = 22.39878 eV 2 --> 2 A'' + e( 50 - 51) = 22.59222 eV 2 --> 2 A' + e( 52 - 53) = 23.60631 eV 2 --> A' + e( 52 - 53) = 23.60631 eV 2 --> A'' + e( 54 - 54) = 26.92228 eV 1 --> A' + e( 55 - 56) = 28.83929 eV 2 --> 2 A' + e( 57 - 58) = 29.04075 eV 2 --> A' + e( 57 - 58) = 29.04075 eV 2 --> A'' + e( 59 - 60) = 29.26780 eV 2 --> A' + e( 59 - 60) = 29.26780 eV 2 --> A'' + e( 61 - 61) = 29.54454 eV 1 --> A'' + e( 62 - 63) = 29.68671 eV 2 --> A' + e( 62 - 63) = 29.68671 eV 2 --> A'' + e( 64 - 64) = 29.87963 eV 1 --> A' + e( 65 - 65) = 33.14559 eV 1 --> A' + e( 66 - 67) = 34.12322 eV 2 --> A' + e( 66 - 67) = 34.12322 eV 2 --> A'' + e( 68 - 69) = 34.64783 eV 2 --> 2 A' + e( 70 - 70) = 35.09923 eV 1 --> A' + e( 71 - 72) = 36.02242 eV 2 --> A' + e( 71 - 72) = 36.02242 eV 2 --> A'' + e( 73 - 74) = 36.43693 eV 2 --> A' + e( 73 - 74) = 36.43693 eV 2 --> A'' + e( 75 - 75) = 36.74034 eV 1 --> A'' + e( 76 - 76) = 37.00697 eV 1 --> A' + e( 77 - 78) = 37.18653 eV 2 --> 2 A' + e( 79 - 80) = 37.65877 eV 2 --> A' + e( 79 - 80) = 37.65877 eV 2 --> A'' + e( 81 - 81) = 38.01434 eV 1 --> A' + e( 82 - 83) = 38.82302 eV 2 --> 2 A' + e( 84 - 85) = 39.24193 eV 2 --> A' + e( 84 - 85) = 39.24193 eV 2 --> A'' + e( 86 - 87) = 39.42006 eV 2 --> 2 A'' + e( 88 - 89) = 40.11771 eV 2 --> A' + e( 88 - 89) = 40.11771 eV 2 --> A'' + e( 90 - 90) = 41.67781 eV 1 --> A' + e( 91 - 91) = 42.56831 eV 1 --> A' + e( 92 - 92) = 43.20123 eV 1 --> A'' + e( 93 - 94) = 45.34274 eV 2 --> A' + e( 93 - 94) = 45.34274 eV 2 --> A'' + e( 95 - 95) = 45.69454 eV 1 --> A'' + e( 96 - 97) = 46.01385 eV 2 --> A' + e( 96 - 97) = 46.01385 eV 2 --> A'' + e( 98 - 98) = 46.96332 eV 1 --> A' + e( 99 -100) = 48.56780 eV 2 --> 2 A'' + e(101 -102) = 48.77040 eV 2 --> A' + e(101 -102) = 48.77040 eV 2 --> A'' + e(103 -104) = 49.95729 eV 2 --> A' + e(103 -104) = 49.95729 eV 2 --> A'' + e(105 -105) = 50.46174 eV 1 --> A' + e(106 -107) = 50.71880 eV 2 --> A' + e(106 -107) = 50.71880 eV 2 --> A'' + e(108 -109) = 50.77442 eV 2 --> 2 A' + e(110 -110) = 52.19145 eV 1 --> A'' + e(111 -111) = 55.25034 eV 1 --> A'' + e(112 -113) = 55.67754 eV 2 --> A' + e(112 -113) = 55.67754 eV 2 --> A'' + e(114 -115) = 56.11318 eV 2 --> A' + e(114 -115) = 56.11318 eV 2 --> A'' + e(116 -117) = 58.21802 eV 2 --> 2 A' + e(118 -119) = 58.51209 eV 2 --> A' + e(118 -119) = 58.51209 eV 2 --> A'' + e(120 -120) = 58.95975 eV 1 --> A' + e(121 -122) = 58.96661 eV 2 --> A' + e(121 -122) = 58.96661 eV 2 --> A'' + e(123 -123) = 59.50317 eV 1 --> A' + e(124 -124) = 59.70337 eV 1 --> A' + e(125 -125) = 59.82716 eV 1 --> A' + e(126 -126) = 60.31221 eV 1 --> A'' + e(127 -128) = 61.59556 eV 2 --> A' + e(127 -128) = 61.59556 eV 2 --> A'' + e(129 -130) = 61.61120 eV 2 --> 2 A'' + e(131 -132) = 62.48988 eV 2 --> A' + e(131 -132) = 62.48988 eV 2 --> A'' + e(133 -133) = 62.71672 eV 1 --> A'' + e(134 -135) = 64.19729 eV 2 --> 2 A' + e(136 -136) = 64.22084 eV 1 --> A' + e(137 -137) = 64.80173 eV 1 --> A'' + e(138 -139) = 65.29344 eV 2 --> A' + e(138 -139) = 65.29344 eV 2 --> A'' + e(140 -141) = 65.62557 eV 2 --> A' + e(140 -141) = 65.62557 eV 2 --> A'' + e(142 -142) = 65.95740 eV 1 --> A' + e(143 -144) = 66.06607 eV 2 --> A' + e(143 -144) = 66.06607 eV 2 --> A'' + e(145 -145) = 66.99777 eV 1 --> A' + e(146 -147) = 67.08878 eV 2 --> A' + e(146 -147) = 67.08878 eV 2 --> A'' + e(148 -149) = 68.77449 eV 2 --> 2 A' + e(150 -150) = 69.13983 eV 1 --> A' + e(151 -152) = 69.46000 eV 2 --> A' + e(151 -152) = 69.46000 eV 2 --> A'' + e(153 -154) = 69.79996 eV 2 --> A' + e(153 -154) = 69.79996 eV 2 --> A'' + e(155 -156) = 70.76494 eV 2 --> A' + e(155 -156) = 70.76494 eV 2 --> A'' + e(157 -158) = 70.87679 eV 2 --> A' + e(157 -158) = 70.87679 eV 2 --> A'' + e(159 -160) = 71.05463 eV 2 --> A' + e(159 -160) = 71.05463 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.11250, 0.11250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.87993 eV 1 --> A' + e( 2 - 3) = -3.28340 eV 2 --> 2 A' + e( 4 - 5) = -2.12960 eV 2 --> A' + e( 4 - 5) = -2.12960 eV 2 --> A'' + e( 6 - 7) = -1.04612 eV 2 --> A' + e( 6 - 7) = -1.04612 eV 2 --> A'' + e( 8 - 9) = 0.20631 eV 2 --> A' + e( 8 - 9) = 0.20631 eV 2 --> A'' + e( 10 - 10) = 0.67442 eV 1 --> A' + e( 11 - 11) = 0.81181 eV 1 --> A' + e( 12 - 13) = 1.33485 eV 2 --> 2 A' + e( 14 - 15) = 2.49076 eV 2 --> A' + e( 14 - 15) = 2.49076 eV 2 --> A'' + e( 16 - 16) = 6.01108 eV 1 --> A' + e( 17 - 18) = 6.90778 eV 2 --> A' + e( 17 - 18) = 6.90778 eV 2 --> A'' + e( 19 - 20) = 6.98532 eV 2 --> A' + e( 19 - 20) = 6.98532 eV 2 --> A'' + e( 21 - 21) = 7.26980 eV 1 --> A'' + e( 22 - 23) = 9.61113 eV 2 --> A' + e( 22 - 23) = 9.61113 eV 2 --> A'' + e( 24 - 25) = 10.18050 eV 2 --> A' + e( 24 - 25) = 10.18050 eV 2 --> A'' + e( 26 - 27) = 10.39623 eV 2 --> 2 A'' + e( 28 - 29) = 10.48969 eV 2 --> 2 A' + e( 30 - 30) = 12.20796 eV 1 --> A' + e( 31 - 31) = 12.50448 eV 1 --> A' + e( 32 - 32) = 13.25236 eV 1 --> A'' + e( 33 - 34) = 18.25801 eV 2 --> A' + e( 33 - 34) = 18.25801 eV 2 --> A'' + e( 35 - 35) = 18.38794 eV 1 --> A' + e( 36 - 36) = 19.25789 eV 1 --> A'' + e( 37 - 38) = 19.35290 eV 2 --> A' + e( 37 - 38) = 19.35290 eV 2 --> A'' + e( 39 - 39) = 19.70187 eV 1 --> A' + e( 40 - 40) = 19.77822 eV 1 --> A' + e( 41 - 41) = 19.96608 eV 1 --> A' + e( 42 - 43) = 21.58862 eV 2 --> 2 A' + e( 44 - 45) = 21.72733 eV 2 --> A' + e( 44 - 45) = 21.72733 eV 2 --> A'' + e( 46 - 47) = 22.22598 eV 2 --> A' + e( 46 - 47) = 22.22598 eV 2 --> A'' + e( 48 - 49) = 22.31035 eV 2 --> 2 A'' + e( 50 - 51) = 22.52822 eV 2 --> 2 A' + e( 52 - 53) = 23.35400 eV 2 --> A' + e( 52 - 53) = 23.35400 eV 2 --> A'' + e( 54 - 54) = 26.88567 eV 1 --> A' + e( 55 - 56) = 28.91876 eV 2 --> 2 A' + e( 57 - 58) = 29.06795 eV 2 --> A' + e( 57 - 58) = 29.06795 eV 2 --> A'' + e( 59 - 60) = 29.46226 eV 2 --> A' + e( 59 - 60) = 29.46226 eV 2 --> A'' + e( 61 - 61) = 29.67050 eV 1 --> A'' + e( 62 - 63) = 29.77679 eV 2 --> A' + e( 62 - 63) = 29.77679 eV 2 --> A'' + e( 64 - 64) = 29.94320 eV 1 --> A' + e( 65 - 65) = 33.06228 eV 1 --> A' + e( 66 - 67) = 34.33559 eV 2 --> A' + e( 66 - 67) = 34.33559 eV 2 --> A'' + e( 68 - 69) = 34.72989 eV 2 --> 2 A' + e( 70 - 70) = 35.35723 eV 1 --> A' + e( 71 - 72) = 36.07911 eV 2 --> A' + e( 71 - 72) = 36.07911 eV 2 --> A'' + e( 73 - 74) = 36.51819 eV 2 --> A' + e( 73 - 74) = 36.51819 eV 2 --> A'' + e( 75 - 75) = 36.94285 eV 1 --> A' + e( 76 - 76) = 37.06158 eV 1 --> A'' + e( 77 - 78) = 37.37725 eV 2 --> 2 A' + e( 79 - 80) = 37.65715 eV 2 --> A' + e( 79 - 80) = 37.65715 eV 2 --> A'' + e( 81 - 81) = 38.24550 eV 1 --> A' + e( 82 - 83) = 38.74226 eV 2 --> 2 A' + e( 84 - 85) = 39.24249 eV 2 --> A' + e( 84 - 85) = 39.24249 eV 2 --> A'' + e( 86 - 87) = 39.41646 eV 2 --> 2 A'' + e( 88 - 89) = 39.96934 eV 2 --> A' + e( 88 - 89) = 39.96934 eV 2 --> A'' + e( 90 - 90) = 41.54725 eV 1 --> A' + e( 91 - 91) = 42.41818 eV 1 --> A' + e( 92 - 92) = 43.58599 eV 1 --> A'' + e( 93 - 93) = 45.14116 eV 1 --> A'' + e( 94 - 95) = 45.47851 eV 2 --> A' + e( 94 - 95) = 45.47851 eV 2 --> A'' + e( 96 - 97) = 45.98528 eV 2 --> A' + e( 96 - 97) = 45.98528 eV 2 --> A'' + e( 98 - 98) = 46.81691 eV 1 --> A' + e( 99 -100) = 48.41199 eV 2 --> 2 A'' + e(101 -102) = 48.57867 eV 2 --> A' + e(101 -102) = 48.57867 eV 2 --> A'' + e(103 -104) = 49.58028 eV 2 --> A' + e(103 -104) = 49.58028 eV 2 --> A'' + e(105 -105) = 50.06121 eV 1 --> A' + e(106 -107) = 50.30023 eV 2 --> 2 A' + e(108 -109) = 50.68401 eV 2 --> A' + e(108 -109) = 50.68401 eV 2 --> A'' + e(110 -110) = 52.14033 eV 1 --> A'' + e(111 -111) = 54.75390 eV 1 --> A'' + e(112 -113) = 55.32526 eV 2 --> A' + e(112 -113) = 55.32526 eV 2 --> A'' + e(114 -115) = 56.69497 eV 2 --> A' + e(114 -115) = 56.69497 eV 2 --> A'' + e(116 -117) = 58.42364 eV 2 --> 2 A' + e(118 -119) = 58.68569 eV 2 --> A' + e(118 -119) = 58.68569 eV 2 --> A'' + e(120 -121) = 59.18052 eV 2 --> A' + e(120 -121) = 59.18052 eV 2 --> A'' + e(122 -122) = 59.34925 eV 1 --> A' + e(123 -123) = 59.67730 eV 1 --> A' + e(124 -124) = 59.90134 eV 1 --> A' + e(125 -125) = 59.98336 eV 1 --> A' + e(126 -126) = 60.38755 eV 1 --> A'' + e(127 -128) = 61.63803 eV 2 --> A' + e(127 -128) = 61.63803 eV 2 --> A'' + e(129 -130) = 62.27717 eV 2 --> 2 A'' + e(131 -131) = 62.62523 eV 1 --> A'' + e(132 -133) = 62.65666 eV 2 --> A' + e(132 -133) = 62.65666 eV 2 --> A'' + e(134 -134) = 64.24836 eV 1 --> A' + e(135 -135) = 64.53977 eV 1 --> A'' + e(136 -137) = 64.61041 eV 2 --> 2 A' + e(138 -139) = 65.42775 eV 2 --> A' + e(138 -139) = 65.42775 eV 2 --> A'' + e(140 -141) = 65.51702 eV 2 --> A' + e(140 -141) = 65.51702 eV 2 --> A'' + e(142 -142) = 65.77105 eV 1 --> A' + e(143 -144) = 66.14502 eV 2 --> A' + e(143 -144) = 66.14502 eV 2 --> A'' + e(145 -146) = 66.74672 eV 2 --> A' + e(145 -146) = 66.74672 eV 2 --> A'' + e(147 -147) = 66.76428 eV 1 --> A' + e(148 -148) = 68.76623 eV 1 --> A' + e(149 -150) = 69.04250 eV 2 --> 2 A' + e(151 -152) = 69.35808 eV 2 --> A' + e(151 -152) = 69.35808 eV 2 --> A'' + e(153 -154) = 69.55674 eV 2 --> A' + e(153 -154) = 69.55674 eV 2 --> A'' + e(155 -156) = 70.28746 eV 2 --> A' + e(155 -156) = 70.28746 eV 2 --> A'' + e(157 -158) = 70.83162 eV 2 --> A' + e(157 -158) = 70.83162 eV 2 --> A'' + e(159 -160) = 71.04884 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.10000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.92899 eV 1 --> A' + e( 2 - 3) = -3.13752 eV 2 --> 2 A' + e( 4 - 5) = -2.17288 eV 2 --> A' + e( 4 - 5) = -2.17288 eV 2 --> A'' + e( 6 - 7) = -0.88003 eV 2 --> A' + e( 6 - 7) = -0.88003 eV 2 --> A'' + e( 8 - 9) = 0.16168 eV 2 --> A' + e( 8 - 9) = 0.16168 eV 2 --> A'' + e( 10 - 10) = 0.66276 eV 1 --> A' + e( 11 - 11) = 0.76778 eV 1 --> A' + e( 12 - 13) = 1.10655 eV 2 --> 2 A' + e( 14 - 15) = 2.27813 eV 2 --> A' + e( 14 - 15) = 2.27813 eV 2 --> A'' + e( 16 - 16) = 6.20598 eV 1 --> A' + e( 17 - 18) = 6.94233 eV 2 --> A' + e( 17 - 18) = 6.94233 eV 2 --> A'' + e( 19 - 20) = 6.99622 eV 2 --> A' + e( 19 - 20) = 6.99622 eV 2 --> A'' + e( 21 - 21) = 7.22902 eV 1 --> A'' + e( 22 - 23) = 9.79774 eV 2 --> A' + e( 22 - 23) = 9.79774 eV 2 --> A'' + e( 24 - 25) = 10.26468 eV 2 --> A' + e( 24 - 25) = 10.26468 eV 2 --> A'' + e( 26 - 27) = 10.43349 eV 2 --> 2 A'' + e( 28 - 29) = 10.50810 eV 2 --> 2 A' + e( 30 - 30) = 12.42447 eV 1 --> A' + e( 31 - 31) = 12.67377 eV 1 --> A' + e( 32 - 32) = 13.28337 eV 1 --> A'' + e( 33 - 34) = 18.19223 eV 2 --> A' + e( 33 - 34) = 18.19223 eV 2 --> A'' + e( 35 - 35) = 18.34829 eV 1 --> A' + e( 36 - 37) = 19.16958 eV 2 --> A' + e( 36 - 37) = 19.16958 eV 2 --> A'' + e( 38 - 38) = 19.20769 eV 1 --> A'' + e( 39 - 39) = 19.47223 eV 1 --> A' + e( 40 - 40) = 19.57231 eV 1 --> A' + e( 41 - 41) = 19.80241 eV 1 --> A' + e( 42 - 43) = 21.65679 eV 2 --> 2 A' + e( 44 - 45) = 21.75554 eV 2 --> A' + e( 44 - 45) = 21.75554 eV 2 --> A'' + e( 46 - 47) = 22.18451 eV 2 --> A' + e( 46 - 47) = 22.18451 eV 2 --> A'' + e( 48 - 49) = 22.22932 eV 2 --> 2 A'' + e( 50 - 51) = 22.47090 eV 2 --> 2 A' + e( 52 - 53) = 23.12102 eV 2 --> A' + e( 52 - 53) = 23.12102 eV 2 --> A'' + e( 54 - 54) = 26.85084 eV 1 --> A' + e( 55 - 56) = 28.97898 eV 2 --> 2 A' + e( 57 - 58) = 29.08803 eV 2 --> A' + e( 57 - 58) = 29.08803 eV 2 --> A'' + e( 59 - 60) = 29.63443 eV 2 --> A' + e( 59 - 60) = 29.63443 eV 2 --> A'' + e( 61 - 61) = 29.78508 eV 1 --> A'' + e( 62 - 63) = 29.86118 eV 2 --> A' + e( 62 - 63) = 29.86118 eV 2 --> A'' + e( 64 - 64) = 30.00151 eV 1 --> A' + e( 65 - 65) = 32.98455 eV 1 --> A' + e( 66 - 67) = 34.53195 eV 2 --> A' + e( 66 - 67) = 34.53195 eV 2 --> A'' + e( 68 - 69) = 34.81796 eV 2 --> 2 A' + e( 70 - 70) = 35.60028 eV 1 --> A' + e( 71 - 72) = 36.14104 eV 2 --> A' + e( 71 - 72) = 36.14104 eV 2 --> A'' + e( 73 - 74) = 36.58660 eV 2 --> A' + e( 73 - 74) = 36.58660 eV 2 --> A'' + e( 75 - 75) = 36.88368 eV 1 --> A' + e( 76 - 76) = 37.39678 eV 1 --> A'' + e( 77 - 78) = 37.53589 eV 2 --> 2 A' + e( 79 - 80) = 37.65108 eV 2 --> A' + e( 79 - 80) = 37.65108 eV 2 --> A'' + e( 81 - 81) = 38.48645 eV 1 --> A' + e( 82 - 83) = 38.70465 eV 2 --> 2 A' + e( 84 - 85) = 39.25328 eV 2 --> A' + e( 84 - 85) = 39.25328 eV 2 --> A'' + e( 86 - 87) = 39.41585 eV 2 --> 2 A'' + e( 88 - 89) = 39.84272 eV 2 --> A' + e( 88 - 89) = 39.84272 eV 2 --> A'' + e( 90 - 90) = 41.43027 eV 1 --> A' + e( 91 - 91) = 42.26327 eV 1 --> A' + e( 92 - 92) = 43.96431 eV 1 --> A'' + e( 93 - 93) = 44.59825 eV 1 --> A'' + e( 94 - 95) = 45.59429 eV 2 --> A' + e( 94 - 95) = 45.59429 eV 2 --> A'' + e( 96 - 97) = 45.96174 eV 2 --> A' + e( 96 - 97) = 45.96174 eV 2 --> A'' + e( 98 - 98) = 46.66820 eV 1 --> A' + e( 99 -100) = 48.27005 eV 2 --> 2 A'' + e(101 -102) = 48.40367 eV 2 --> A' + e(101 -102) = 48.40367 eV 2 --> A'' + e(103 -104) = 49.22678 eV 2 --> A' + e(103 -104) = 49.22678 eV 2 --> A'' + e(105 -105) = 49.69116 eV 1 --> A' + e(106 -107) = 49.84386 eV 2 --> 2 A' + e(108 -109) = 50.67975 eV 2 --> A' + e(108 -109) = 50.67975 eV 2 --> A'' + e(110 -110) = 52.09448 eV 1 --> A'' + e(111 -111) = 54.27416 eV 1 --> A'' + e(112 -113) = 54.93127 eV 2 --> A' + e(112 -113) = 54.93127 eV 2 --> A'' + e(114 -115) = 57.29774 eV 2 --> A' + e(114 -115) = 57.29774 eV 2 --> A'' + e(116 -117) = 58.61692 eV 2 --> 2 A' + e(118 -119) = 58.84291 eV 2 --> A' + e(118 -119) = 58.84291 eV 2 --> A'' + e(120 -121) = 59.46400 eV 2 --> A' + e(120 -121) = 59.46400 eV 2 --> A'' + e(122 -122) = 59.74131 eV 1 --> A' + e(123 -123) = 59.87913 eV 1 --> A' + e(124 -124) = 60.06756 eV 1 --> A' + e(125 -125) = 60.12667 eV 1 --> A' + e(126 -126) = 60.45425 eV 1 --> A'' + e(127 -128) = 61.69303 eV 2 --> A' + e(127 -128) = 61.69303 eV 2 --> A'' + e(129 -129) = 62.54457 eV 1 --> A'' + e(130 -131) = 62.79594 eV 2 --> A' + e(130 -131) = 62.79594 eV 2 --> A'' + e(132 -133) = 62.93912 eV 2 --> 2 A'' + e(134 -134) = 64.25088 eV 1 --> A' + e(135 -135) = 64.30353 eV 1 --> A'' + e(136 -137) = 64.99852 eV 2 --> 2 A' + e(138 -139) = 65.25682 eV 2 --> A' + e(138 -139) = 65.25682 eV 2 --> A'' + e(140 -140) = 65.46815 eV 1 --> A' + e(141 -142) = 65.73673 eV 2 --> A' + e(141 -142) = 65.73673 eV 2 --> A'' + e(143 -144) = 66.23247 eV 2 --> A' + e(143 -144) = 66.23247 eV 2 --> A'' + e(145 -146) = 66.38357 eV 2 --> A' + e(145 -146) = 66.38357 eV 2 --> A'' + e(147 -147) = 66.64728 eV 1 --> A' + e(148 -148) = 68.39417 eV 1 --> A' + e(149 -150) = 68.94080 eV 2 --> A' + e(149 -150) = 68.94080 eV 2 --> A'' + e(151 -152) = 69.28120 eV 2 --> 2 A' + e(153 -154) = 69.53126 eV 2 --> A' + e(153 -154) = 69.53126 eV 2 --> A'' + e(155 -156) = 69.63646 eV 2 --> A' + e(155 -156) = 69.63646 eV 2 --> A'' + e(157 -158) = 70.87272 eV 2 --> A' + e(157 -158) = 70.87272 eV 2 --> A'' + e(159 -160) = 71.01897 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.08750, 0.08750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.97226 eV 1 --> A' + e( 2 - 3) = -2.99331 eV 2 --> 2 A' + e( 4 - 5) = -2.21109 eV 2 --> A' + e( 4 - 5) = -2.21109 eV 2 --> A'' + e( 6 - 7) = -0.70938 eV 2 --> A' + e( 6 - 7) = -0.70938 eV 2 --> A'' + e( 8 - 9) = 0.12217 eV 2 --> A' + e( 8 - 9) = 0.12217 eV 2 --> A'' + e( 10 - 10) = 0.65084 eV 1 --> A' + e( 11 - 11) = 0.72892 eV 1 --> A' + e( 12 - 13) = 0.88944 eV 2 --> 2 A' + e( 14 - 15) = 2.06460 eV 2 --> A' + e( 14 - 15) = 2.06460 eV 2 --> A'' + e( 16 - 16) = 6.38903 eV 1 --> A' + e( 17 - 18) = 6.97320 eV 2 --> A' + e( 17 - 18) = 6.97320 eV 2 --> A'' + e( 19 - 20) = 7.00897 eV 2 --> A' + e( 19 - 20) = 7.00897 eV 2 --> A'' + e( 21 - 21) = 7.19294 eV 1 --> A'' + e( 22 - 23) = 9.96931 eV 2 --> A' + e( 22 - 23) = 9.96931 eV 2 --> A'' + e( 24 - 25) = 10.33923 eV 2 --> A' + e( 24 - 25) = 10.33923 eV 2 --> A'' + e( 26 - 27) = 10.46782 eV 2 --> 2 A'' + e( 28 - 29) = 10.52619 eV 2 --> 2 A' + e( 30 - 30) = 12.62937 eV 1 --> A' + e( 31 - 31) = 12.83061 eV 1 --> A' + e( 32 - 32) = 13.31084 eV 1 --> A'' + e( 33 - 34) = 18.14049 eV 2 --> A' + e( 33 - 34) = 18.14049 eV 2 --> A'' + e( 35 - 35) = 18.31325 eV 1 --> A' + e( 36 - 37) = 18.99910 eV 2 --> A' + e( 36 - 37) = 18.99910 eV 2 --> A'' + e( 38 - 38) = 19.16363 eV 1 --> A'' + e( 39 - 39) = 19.19231 eV 1 --> A' + e( 40 - 40) = 19.45356 eV 1 --> A' + e( 41 - 41) = 19.64532 eV 1 --> A' + e( 42 - 43) = 21.71754 eV 2 --> 2 A' + e( 44 - 45) = 21.78433 eV 2 --> A' + e( 44 - 45) = 21.78433 eV 2 --> A'' + e( 46 - 47) = 22.14457 eV 2 --> A' + e( 46 - 47) = 22.14457 eV 2 --> A'' + e( 48 - 49) = 22.15636 eV 2 --> 2 A'' + e( 50 - 51) = 22.42137 eV 2 --> 2 A' + e( 52 - 53) = 22.91073 eV 2 --> A' + e( 52 - 53) = 22.91073 eV 2 --> A'' + e( 54 - 54) = 26.81851 eV 1 --> A' + e( 55 - 56) = 29.02638 eV 2 --> 2 A' + e( 57 - 58) = 29.10183 eV 2 --> A' + e( 57 - 58) = 29.10183 eV 2 --> A'' + e( 59 - 60) = 29.78386 eV 2 --> A' + e( 59 - 60) = 29.78386 eV 2 --> A'' + e( 61 - 61) = 29.88771 eV 1 --> A'' + e( 62 - 63) = 29.93925 eV 2 --> A' + e( 62 - 63) = 29.93925 eV 2 --> A'' + e( 64 - 64) = 30.05414 eV 1 --> A' + e( 65 - 65) = 32.91387 eV 1 --> A' + e( 66 - 67) = 34.70981 eV 2 --> A' + e( 66 - 67) = 34.70981 eV 2 --> A'' + e( 68 - 69) = 34.90913 eV 2 --> 2 A' + e( 70 - 70) = 35.82557 eV 1 --> A' + e( 71 - 72) = 36.20735 eV 2 --> A' + e( 71 - 72) = 36.20735 eV 2 --> A'' + e( 73 - 74) = 36.64152 eV 2 --> A' + e( 73 - 74) = 36.64152 eV 2 --> A'' + e( 75 - 75) = 36.83001 eV 1 --> A' + e( 76 - 77) = 37.64144 eV 2 --> A' + e( 76 - 77) = 37.64144 eV 2 --> A'' + e( 78 - 79) = 37.64554 eV 2 --> 2 A' + e( 80 - 80) = 37.74552 eV 1 --> A'' + e( 81 - 82) = 38.72722 eV 2 --> 2 A' + e( 83 - 83) = 38.73516 eV 1 --> A' + e( 84 - 85) = 39.27283 eV 2 --> A' + e( 84 - 85) = 39.27283 eV 2 --> A'' + e( 86 - 87) = 39.41756 eV 2 --> 2 A'' + e( 88 - 89) = 39.73664 eV 2 --> A' + e( 88 - 89) = 39.73664 eV 2 --> A'' + e( 90 - 90) = 41.32748 eV 1 --> A' + e( 91 - 91) = 42.10293 eV 1 --> A' + e( 92 - 92) = 44.06643 eV 1 --> A'' + e( 93 - 93) = 44.33213 eV 1 --> A'' + e( 94 - 95) = 45.69028 eV 2 --> A' + e( 94 - 95) = 45.69028 eV 2 --> A'' + e( 96 - 97) = 45.94340 eV 2 --> A' + e( 96 - 97) = 45.94340 eV 2 --> A'' + e( 98 - 98) = 46.52165 eV 1 --> A' + e( 99 -100) = 48.14283 eV 2 --> 2 A'' + e(101 -102) = 48.24640 eV 2 --> A' + e(101 -102) = 48.24640 eV 2 --> A'' + e(103 -104) = 48.90040 eV 2 --> A' + e(103 -104) = 48.90040 eV 2 --> A'' + e(105 -105) = 49.35482 eV 1 --> A' + e(106 -107) = 49.41128 eV 2 --> 2 A' + e(108 -109) = 50.70880 eV 2 --> A' + e(108 -109) = 50.70880 eV 2 --> A'' + e(110 -110) = 52.05393 eV 1 --> A'' + e(111 -111) = 53.81576 eV 1 --> A'' + e(112 -113) = 54.51923 eV 2 --> A' + e(112 -113) = 54.51923 eV 2 --> A'' + e(114 -115) = 57.91898 eV 2 --> A' + e(114 -115) = 57.91898 eV 2 --> A'' + e(116 -117) = 58.79621 eV 2 --> 2 A' + e(118 -119) = 58.98282 eV 2 --> A' + e(118 -119) = 58.98282 eV 2 --> A'' + e(120 -121) = 59.79396 eV 2 --> A' + e(120 -121) = 59.79396 eV 2 --> A'' + e(122 -122) = 60.10710 eV 1 --> A' + e(123 -123) = 60.13433 eV 1 --> A' + e(124 -124) = 60.21974 eV 1 --> A' + e(125 -125) = 60.25775 eV 1 --> A' + e(126 -126) = 60.51438 eV 1 --> A'' + e(127 -128) = 61.75981 eV 2 --> A' + e(127 -128) = 61.75981 eV 2 --> A'' + e(129 -129) = 62.47428 eV 1 --> A'' + e(130 -131) = 62.89905 eV 2 --> A' + e(130 -131) = 62.89905 eV 2 --> A'' + e(132 -133) = 63.59387 eV 2 --> 2 A'' + e(134 -134) = 64.09359 eV 1 --> A'' + e(135 -135) = 64.22705 eV 1 --> A' + e(136 -136) = 65.09569 eV 1 --> A' + e(137 -138) = 65.11499 eV 2 --> A' + e(137 -138) = 65.11499 eV 2 --> A'' + e(139 -140) = 65.36349 eV 2 --> 2 A' + e(141 -142) = 65.94768 eV 2 --> A' + e(141 -142) = 65.94768 eV 2 --> A'' + e(143 -144) = 65.99984 eV 2 --> A' + e(143 -144) = 65.99984 eV 2 --> A'' + e(145 -146) = 66.32609 eV 2 --> A' + e(145 -146) = 66.32609 eV 2 --> A'' + e(147 -147) = 66.60104 eV 1 --> A' + e(148 -148) = 68.03249 eV 1 --> A' + e(149 -150) = 68.55024 eV 2 --> A' + e(149 -150) = 68.55024 eV 2 --> A'' + e(151 -152) = 68.79514 eV 2 --> A' + e(151 -152) = 68.79514 eV 2 --> A'' + e(153 -154) = 69.48100 eV 2 --> 2 A' + e(155 -156) = 69.70139 eV 2 --> A' + e(155 -156) = 69.70139 eV 2 --> A'' + e(157 -158) = 70.88445 eV 2 --> A' + e(157 -158) = 70.88445 eV 2 --> A'' + e(159 -160) = 70.98348 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07500, 0.07500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -8.00977 eV 1 --> A' + e( 2 - 3) = -2.85300 eV 2 --> 2 A' + e( 4 - 5) = -2.24417 eV 2 --> A' + e( 4 - 5) = -2.24417 eV 2 --> A'' + e( 6 - 7) = -0.53427 eV 2 --> A' + e( 6 - 7) = -0.53427 eV 2 --> A'' + e( 8 - 9) = 0.08788 eV 2 --> A' + e( 8 - 9) = 0.08788 eV 2 --> A'' + e( 10 - 10) = 0.63934 eV 1 --> A' + e( 11 - 12) = 0.68573 eV 2 --> 2 A' + e( 13 - 13) = 0.69523 eV 1 --> A' + e( 14 - 15) = 1.85102 eV 2 --> A' + e( 14 - 15) = 1.85102 eV 2 --> A'' + e( 16 - 16) = 6.55686 eV 1 --> A' + e( 17 - 18) = 7.00015 eV 2 --> A' + e( 17 - 18) = 7.00015 eV 2 --> A'' + e( 19 - 20) = 7.02248 eV 2 --> A' + e( 19 - 20) = 7.02248 eV 2 --> A'' + e( 21 - 21) = 7.16161 eV 1 --> A'' + e( 22 - 23) = 10.12494 eV 2 --> A' + e( 22 - 23) = 10.12494 eV 2 --> A'' + e( 24 - 25) = 10.40455 eV 2 --> A' + e( 24 - 25) = 10.40455 eV 2 --> A'' + e( 26 - 27) = 10.49806 eV 2 --> 2 A'' + e( 28 - 29) = 10.54153 eV 2 --> 2 A' + e( 30 - 30) = 12.81670 eV 1 --> A' + e( 31 - 31) = 12.97212 eV 1 --> A' + e( 32 - 32) = 13.33248 eV 1 --> A'' + e( 33 - 34) = 18.10318 eV 2 --> A' + e( 33 - 34) = 18.10318 eV 2 --> A'' + e( 35 - 35) = 18.28285 eV 1 --> A' + e( 36 - 37) = 18.84195 eV 2 --> A' + e( 36 - 37) = 18.84195 eV 2 --> A'' + e( 38 - 38) = 18.94138 eV 1 --> A' + e( 39 - 39) = 19.12542 eV 1 --> A'' + e( 40 - 40) = 19.34594 eV 1 --> A' + e( 41 - 41) = 19.49790 eV 1 --> A' + e( 42 - 43) = 21.77003 eV 2 --> 2 A' + e( 44 - 45) = 21.81259 eV 2 --> A' + e( 44 - 45) = 21.81259 eV 2 --> A'' + e( 46 - 47) = 22.09194 eV 2 --> 2 A'' + e( 48 - 49) = 22.10520 eV 2 --> A' + e( 48 - 49) = 22.10520 eV 2 --> A'' + e( 50 - 51) = 22.37909 eV 2 --> 2 A' + e( 52 - 53) = 22.72708 eV 2 --> A' + e( 52 - 53) = 22.72708 eV 2 --> A'' + e( 54 - 54) = 26.78926 eV 1 --> A' + e( 55 - 56) = 29.06076 eV 2 --> 2 A' + e( 57 - 58) = 29.11077 eV 2 --> A' + e( 57 - 58) = 29.11077 eV 2 --> A'' + e( 59 - 60) = 29.91050 eV 2 --> A' + e( 59 - 60) = 29.91050 eV 2 --> A'' + e( 61 - 61) = 29.97784 eV 1 --> A'' + e( 62 - 63) = 30.01027 eV 2 --> A' + e( 62 - 63) = 30.01027 eV 2 --> A'' + e( 64 - 64) = 30.10069 eV 1 --> A' + e( 65 - 65) = 32.85096 eV 1 --> A' + e( 66 - 67) = 34.86709 eV 2 --> A' + e( 66 - 67) = 34.86709 eV 2 --> A'' + e( 68 - 69) = 34.99917 eV 2 --> 2 A' + e( 70 - 70) = 36.03008 eV 1 --> A' + e( 71 - 72) = 36.27679 eV 2 --> A' + e( 71 - 72) = 36.27679 eV 2 --> A'' + e( 73 - 74) = 36.68247 eV 2 --> A' + e( 73 - 74) = 36.68247 eV 2 --> A'' + e( 75 - 75) = 36.78238 eV 1 --> A' + e( 76 - 77) = 37.62945 eV 2 --> A' + e( 76 - 77) = 37.62945 eV 2 --> A'' + e( 78 - 79) = 37.69574 eV 2 --> 2 A' + e( 80 - 80) = 38.10716 eV 1 --> A'' + e( 81 - 82) = 38.81230 eV 2 --> 2 A' + e( 83 - 83) = 38.98864 eV 1 --> A' + e( 84 - 85) = 39.29935 eV 2 --> A' + e( 84 - 85) = 39.29935 eV 2 --> A'' + e( 86 - 87) = 39.42069 eV 2 --> 2 A'' + e( 88 - 89) = 39.64991 eV 2 --> A' + e( 88 - 89) = 39.64991 eV 2 --> A'' + e( 90 - 90) = 41.23855 eV 1 --> A' + e( 91 - 91) = 41.93556 eV 1 --> A' + e( 92 - 92) = 43.54562 eV 1 --> A'' + e( 93 - 93) = 44.68405 eV 1 --> A'' + e( 94 - 95) = 45.76710 eV 2 --> A' + e( 94 - 95) = 45.76710 eV 2 --> A'' + e( 96 - 97) = 45.93026 eV 2 --> A' + e( 96 - 97) = 45.93026 eV 2 --> A'' + e( 98 - 98) = 46.38187 eV 1 --> A' + e( 99 -100) = 48.03088 eV 2 --> 2 A'' + e(101 -102) = 48.10783 eV 2 --> A' + e(101 -102) = 48.10783 eV 2 --> A'' + e(103 -104) = 48.60514 eV 2 --> A' + e(103 -104) = 48.60514 eV 2 --> A'' + e(105 -106) = 49.00936 eV 2 --> 2 A' + e(107 -107) = 49.05511 eV 1 --> A' + e(108 -109) = 50.77329 eV 2 --> A' + e(108 -109) = 50.77329 eV 2 --> A'' + e(110 -110) = 52.01871 eV 1 --> A'' + e(111 -111) = 53.38454 eV 1 --> A'' + e(112 -113) = 54.10393 eV 2 --> A' + e(112 -113) = 54.10393 eV 2 --> A'' + e(114 -115) = 58.55602 eV 2 --> A' + e(114 -115) = 58.55602 eV 2 --> A'' + e(116 -117) = 58.95842 eV 2 --> 2 A' + e(118 -119) = 59.10500 eV 2 --> A' + e(118 -119) = 59.10500 eV 2 --> A'' + e(120 -121) = 60.15574 eV 2 --> A' + e(120 -121) = 60.15574 eV 2 --> A'' + e(122 -122) = 60.35124 eV 1 --> A' + e(123 -123) = 60.35957 eV 1 --> A' + e(124 -124) = 60.37434 eV 1 --> A' + e(125 -125) = 60.52611 eV 1 --> A' + e(126 -126) = 60.56673 eV 1 --> A'' + e(127 -128) = 61.83739 eV 2 --> A' + e(127 -128) = 61.83739 eV 2 --> A'' + e(129 -129) = 62.41399 eV 1 --> A'' + e(130 -131) = 62.95832 eV 2 --> A' + e(130 -131) = 62.95832 eV 2 --> A'' + e(132 -132) = 63.91047 eV 1 --> A'' + e(133 -133) = 64.17439 eV 1 --> A' + e(134 -135) = 64.23474 eV 2 --> 2 A'' + e(136 -136) = 64.69400 eV 1 --> A' + e(137 -138) = 64.99758 eV 2 --> A' + e(137 -138) = 64.99758 eV 2 --> A'' + e(139 -140) = 65.59765 eV 2 --> A' + e(139 -140) = 65.59765 eV 2 --> A'' + e(141 -142) = 65.69958 eV 2 --> 2 A' + e(143 -144) = 66.14865 eV 2 --> A' + e(143 -144) = 66.14865 eV 2 --> A'' + e(145 -146) = 66.42417 eV 2 --> A' + e(145 -146) = 66.42417 eV 2 --> A'' + e(147 -147) = 66.58648 eV 1 --> A' + e(148 -148) = 67.69087 eV 1 --> A' + e(149 -150) = 68.09425 eV 2 --> A' + e(149 -150) = 68.09425 eV 2 --> A'' + e(151 -152) = 68.18727 eV 2 --> A' + e(151 -152) = 68.18727 eV 2 --> A'' + e(153 -154) = 69.63583 eV 2 --> 2 A' + e(155 -156) = 69.75403 eV 2 --> A' + e(155 -156) = 69.75403 eV 2 --> A'' + e(157 -158) = 70.86864 eV 2 --> A' + e(157 -158) = 70.86864 eV 2 --> A'' + e(159 -160) = 70.93852 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.06250, 0.06250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -8.04152 eV 1 --> A' + e( 2 - 3) = -2.71963 eV 2 --> 2 A' + e( 4 - 5) = -2.27226 eV 2 --> A' + e( 4 - 5) = -2.27226 eV 2 --> A'' + e( 6 - 7) = -0.35483 eV 2 --> A' + e( 6 - 7) = -0.35483 eV 2 --> A'' + e( 8 - 9) = 0.05780 eV 2 --> A' + e( 8 - 9) = 0.05780 eV 2 --> A'' + e( 10 - 11) = 0.49858 eV 2 --> 2 A' + e( 12 - 12) = 0.62881 eV 1 --> A' + e( 13 - 13) = 0.66673 eV 1 --> A' + e( 14 - 15) = 1.63810 eV 2 --> A' + e( 14 - 15) = 1.63810 eV 2 --> A'' + e( 16 - 16) = 6.70611 eV 1 --> A' + e( 17 - 18) = 7.02300 eV 2 --> A' + e( 17 - 18) = 7.02300 eV 2 --> A'' + e( 19 - 20) = 7.03581 eV 2 --> A' + e( 19 - 20) = 7.03581 eV 2 --> A'' + e( 21 - 21) = 7.13505 eV 1 --> A'' + e( 22 - 23) = 10.26010 eV 2 --> A' + e( 22 - 23) = 10.26010 eV 2 --> A'' + e( 24 - 25) = 10.45942 eV 2 --> A' + e( 24 - 25) = 10.45942 eV 2 --> A'' + e( 26 - 27) = 10.52398 eV 2 --> 2 A'' + e( 28 - 29) = 10.55454 eV 2 --> 2 A' + e( 30 - 30) = 12.98077 eV 1 --> A' + e( 31 - 31) = 13.09473 eV 1 --> A' + e( 32 - 32) = 13.34976 eV 1 --> A'' + e( 33 - 34) = 18.08065 eV 2 --> A' + e( 33 - 34) = 18.08065 eV 2 --> A'' + e( 35 - 35) = 18.25711 eV 1 --> A' + e( 36 - 37) = 18.69855 eV 2 --> A' + e( 36 - 37) = 18.69855 eV 2 --> A'' + e( 38 - 38) = 18.72238 eV 1 --> A' + e( 39 - 39) = 19.09306 eV 1 --> A'' + e( 40 - 40) = 19.25082 eV 1 --> A' + e( 41 - 41) = 19.36352 eV 1 --> A' + e( 42 - 43) = 21.81396 eV 2 --> 2 A' + e( 44 - 45) = 21.83878 eV 2 --> A' + e( 44 - 45) = 21.83878 eV 2 --> A'' + e( 46 - 47) = 22.03656 eV 2 --> 2 A'' + e( 48 - 49) = 22.06424 eV 2 --> A' + e( 48 - 49) = 22.06424 eV 2 --> A'' + e( 50 - 51) = 22.34353 eV 2 --> 2 A' + e( 52 - 53) = 22.57281 eV 2 --> A' + e( 52 - 53) = 22.57281 eV 2 --> A'' + e( 54 - 54) = 26.76357 eV 1 --> A' + e( 55 - 56) = 29.08311 eV 2 --> 2 A' + e( 57 - 58) = 29.11411 eV 2 --> A' + e( 57 - 58) = 29.11411 eV 2 --> A'' + e( 59 - 60) = 30.01474 eV 2 --> A' + e( 59 - 60) = 30.01474 eV 2 --> A'' + e( 61 - 61) = 30.05501 eV 1 --> A'' + e( 62 - 63) = 30.07341 eV 2 --> A' + e( 62 - 63) = 30.07341 eV 2 --> A'' + e( 64 - 64) = 30.14078 eV 1 --> A' + e( 65 - 65) = 32.79650 eV 1 --> A' + e( 66 - 67) = 34.99584 eV 2 --> A' + e( 66 - 67) = 34.99584 eV 2 --> A'' + e( 68 - 69) = 35.08405 eV 2 --> 2 A' + e( 70 - 70) = 36.21063 eV 1 --> A' + e( 71 - 72) = 36.34778 eV 2 --> A' + e( 71 - 72) = 36.34778 eV 2 --> A'' + e( 73 - 74) = 36.70920 eV 2 --> A' + e( 73 - 74) = 36.70920 eV 2 --> A'' + e( 75 - 75) = 36.74126 eV 1 --> A' + e( 76 - 77) = 37.61509 eV 2 --> A' + e( 76 - 77) = 37.61509 eV 2 --> A'' + e( 78 - 79) = 37.69535 eV 2 --> 2 A' + e( 80 - 80) = 38.48092 eV 1 --> A'' + e( 81 - 82) = 38.94232 eV 2 --> 2 A' + e( 83 - 83) = 39.24350 eV 1 --> A' + e( 84 - 85) = 39.32953 eV 2 --> A' + e( 84 - 85) = 39.32953 eV 2 --> A'' + e( 86 - 87) = 39.42460 eV 2 --> 2 A'' + e( 88 - 89) = 39.58024 eV 2 --> A' + e( 88 - 89) = 39.58024 eV 2 --> A'' + e( 90 - 90) = 41.16306 eV 1 --> A' + e( 91 - 91) = 41.76023 eV 1 --> A' + e( 92 - 92) = 43.03697 eV 1 --> A'' + e( 93 - 93) = 45.01295 eV 1 --> A'' + e( 94 - 95) = 45.82588 eV 2 --> A' + e( 94 - 95) = 45.82588 eV 2 --> A'' + e( 96 - 97) = 45.92202 eV 2 --> A' + e( 96 - 97) = 45.92202 eV 2 --> A'' + e( 98 - 98) = 46.25348 eV 1 --> A' + e( 99 -100) = 47.93489 eV 2 --> 2 A'' + e(101 -102) = 47.98884 eV 2 --> A' + e(101 -102) = 47.98884 eV 2 --> A'' + e(103 -104) = 48.34474 eV 2 --> A' + e(103 -104) = 48.34474 eV 2 --> A'' + e(105 -106) = 48.64552 eV 2 --> 2 A' + e(107 -107) = 48.79509 eV 1 --> A' + e(108 -109) = 50.87451 eV 2 --> A' + e(108 -109) = 50.87451 eV 2 --> A'' + e(110 -110) = 51.98886 eV 1 --> A'' + e(111 -111) = 52.98801 eV 1 --> A'' + e(112 -113) = 53.69480 eV 2 --> A' + e(112 -113) = 53.69480 eV 2 --> A'' + e(114 -115) = 59.10083 eV 2 --> 2 A' + e(116 -117) = 59.20584 eV 2 --> A' + e(116 -117) = 59.20584 eV 2 --> A'' + e(118 -119) = 59.20835 eV 2 --> A' + e(118 -119) = 59.20835 eV 2 --> A'' + e(120 -120) = 60.46216 eV 1 --> A' + e(121 -121) = 60.47526 eV 1 --> A' + e(122 -123) = 60.53937 eV 2 --> A' + e(122 -123) = 60.53937 eV 2 --> A'' + e(124 -124) = 60.61119 eV 1 --> A'' + e(125 -125) = 60.63480 eV 1 --> A' + e(126 -126) = 60.91348 eV 1 --> A' + e(127 -128) = 61.92443 eV 2 --> A' + e(127 -128) = 61.92443 eV 2 --> A'' + e(129 -129) = 62.36342 eV 1 --> A'' + e(130 -131) = 62.97020 eV 2 --> A' + e(130 -131) = 62.97020 eV 2 --> A'' + e(132 -132) = 63.75467 eV 1 --> A'' + e(133 -133) = 64.08970 eV 1 --> A' + e(134 -134) = 64.28274 eV 1 --> A' + e(135 -136) = 64.85336 eV 2 --> 2 A'' + e(137 -138) = 64.88331 eV 2 --> A' + e(137 -138) = 64.88331 eV 2 --> A'' + e(139 -140) = 65.18088 eV 2 --> A' + e(139 -140) = 65.18088 eV 2 --> A'' + e(141 -142) = 66.00408 eV 2 --> 2 A' + e(143 -144) = 66.33109 eV 2 --> A' + e(143 -144) = 66.33109 eV 2 --> A'' + e(145 -146) = 66.52104 eV 2 --> A' + e(145 -146) = 66.52104 eV 2 --> A'' + e(147 -147) = 66.58512 eV 1 --> A' + e(148 -148) = 67.37978 eV 1 --> A' + e(149 -150) = 67.45669 eV 2 --> A' + e(149 -150) = 67.45669 eV 2 --> A'' + e(151 -152) = 67.85169 eV 2 --> A' + e(151 -152) = 67.85169 eV 2 --> A'' + e(153 -154) = 69.74576 eV 2 --> 2 A' + e(155 -156) = 69.79505 eV 2 --> A' + e(155 -156) = 69.79505 eV 2 --> A'' + e(157 -158) = 70.82837 eV 2 --> A' + e(157 -158) = 70.82837 eV 2 --> A'' + e(159 -160) = 70.88124 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05000, 0.05000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -8.06750 eV 1 --> A' + e( 2 - 3) = -2.59756 eV 2 --> 2 A' + e( 4 - 5) = -2.29521 eV 2 --> A' + e( 4 - 5) = -2.29521 eV 2 --> A'' + e( 6 - 7) = -0.17116 eV 2 --> A' + e( 6 - 7) = -0.17116 eV 2 --> A'' + e( 8 - 9) = 0.03391 eV 2 --> A' + e( 8 - 9) = 0.03391 eV 2 --> A'' + e( 10 - 11) = 0.33189 eV 2 --> 2 A' + e( 12 - 12) = 0.61980 eV 1 --> A' + e( 13 - 13) = 0.64388 eV 1 --> A' + e( 14 - 15) = 1.42677 eV 2 --> A' + e( 14 - 15) = 1.42677 eV 2 --> A'' + e( 16 - 16) = 6.83498 eV 1 --> A' + e( 17 - 18) = 7.04198 eV 2 --> A' + e( 17 - 18) = 7.04198 eV 2 --> A'' + e( 19 - 20) = 7.04854 eV 2 --> A' + e( 19 - 20) = 7.04854 eV 2 --> A'' + e( 21 - 21) = 7.11330 eV 1 --> A'' + e( 22 - 23) = 10.37407 eV 2 --> A' + e( 22 - 23) = 10.37407 eV 2 --> A'' + e( 24 - 25) = 10.50442 eV 2 --> A' + e( 24 - 25) = 10.50442 eV 2 --> A'' + e( 26 - 27) = 10.54552 eV 2 --> 2 A'' + e( 28 - 29) = 10.56521 eV 2 --> 2 A' + e( 30 - 30) = 13.11889 eV 1 --> A' + e( 31 - 31) = 13.19849 eV 1 --> A' + e( 32 - 32) = 13.36500 eV 1 --> A'' + e( 33 - 34) = 18.07357 eV 2 --> A' + e( 33 - 34) = 18.07357 eV 2 --> A'' + e( 35 - 35) = 18.23653 eV 1 --> A' + e( 36 - 36) = 18.53866 eV 1 --> A' + e( 37 - 38) = 18.56932 eV 2 --> A' + e( 37 - 38) = 18.56932 eV 2 --> A'' + e( 39 - 39) = 19.06656 eV 1 --> A'' + e( 40 - 40) = 19.17014 eV 1 --> A' + e( 41 - 41) = 19.24623 eV 1 --> A' + e( 42 - 43) = 21.84837 eV 2 --> 2 A' + e( 44 - 45) = 21.86210 eV 2 --> A' + e( 44 - 45) = 21.86210 eV 2 --> A'' + e( 46 - 47) = 21.99039 eV 2 --> 2 A'' + e( 48 - 49) = 22.02204 eV 2 --> A' + e( 48 - 49) = 22.02204 eV 2 --> A'' + e( 50 - 51) = 22.31555 eV 2 --> 2 A' + e( 52 - 53) = 22.45236 eV 2 --> A' + e( 52 - 53) = 22.45236 eV 2 --> A'' + e( 54 - 54) = 26.74190 eV 1 --> A' + e( 55 - 56) = 29.09741 eV 2 --> 2 A' + e( 57 - 58) = 29.11593 eV 2 --> A' + e( 57 - 58) = 29.11593 eV 2 --> A'' + e( 59 - 60) = 30.09738 eV 2 --> A' + e( 59 - 60) = 30.09738 eV 2 --> A'' + e( 61 - 61) = 30.11917 eV 1 --> A'' + e( 62 - 63) = 30.12788 eV 2 --> A' + e( 62 - 63) = 30.12788 eV 2 --> A'' + e( 64 - 64) = 30.17412 eV 1 --> A' + e( 65 - 65) = 32.75109 eV 1 --> A' + e( 66 - 67) = 35.10725 eV 2 --> A' + e( 66 - 67) = 35.10725 eV 2 --> A'' + e( 68 - 69) = 35.15852 eV 2 --> 2 A' + e( 70 - 70) = 36.36406 eV 1 --> A' + e( 71 - 72) = 36.41965 eV 2 --> A' + e( 71 - 72) = 36.41965 eV 2 --> A'' + e( 73 - 73) = 36.71276 eV 1 --> A' + e( 74 - 75) = 36.72328 eV 2 --> A' + e( 74 - 75) = 36.72328 eV 2 --> A'' + e( 76 - 77) = 37.60220 eV 2 --> A' + e( 76 - 77) = 37.60220 eV 2 --> A'' + e( 78 - 79) = 37.66895 eV 2 --> 2 A' + e( 80 - 80) = 38.86553 eV 1 --> A'' + e( 81 - 82) = 39.08822 eV 2 --> 2 A' + e( 83 - 84) = 39.36140 eV 2 --> A' + e( 83 - 84) = 39.36140 eV 2 --> A'' + e( 85 - 86) = 39.42839 eV 2 --> 2 A'' + e( 87 - 87) = 39.49580 eV 1 --> A' + e( 88 - 89) = 39.52645 eV 2 --> A' + e( 88 - 89) = 39.52645 eV 2 --> A'' + e( 90 - 90) = 41.10142 eV 1 --> A' + e( 91 - 91) = 41.57772 eV 1 --> A' + e( 92 - 92) = 42.54239 eV 1 --> A'' + e( 93 - 93) = 45.30956 eV 1 --> A'' + e( 94 - 95) = 45.86871 eV 2 --> A' + e( 94 - 95) = 45.86871 eV 2 --> A'' + e( 96 - 97) = 45.91880 eV 2 --> A' + e( 96 - 97) = 45.91880 eV 2 --> A'' + e( 98 - 98) = 46.14285 eV 1 --> A' + e( 99 -100) = 47.85543 eV 2 --> 2 A'' + e(101 -102) = 47.89026 eV 2 --> A' + e(101 -102) = 47.89026 eV 2 --> A'' + e(103 -104) = 48.12421 eV 2 --> A' + e(103 -104) = 48.12421 eV 2 --> A'' + e(105 -106) = 48.32861 eV 2 --> 2 A' + e(107 -107) = 48.57772 eV 1 --> A' + e(108 -109) = 51.01292 eV 2 --> A' + e(108 -109) = 51.01292 eV 2 --> A'' + e(110 -110) = 51.96440 eV 1 --> A'' + e(111 -111) = 52.63572 eV 1 --> A'' + e(112 -113) = 53.29831 eV 2 --> A' + e(112 -113) = 53.29831 eV 2 --> A'' + e(114 -115) = 59.22096 eV 2 --> 2 A' + e(116 -117) = 59.29324 eV 2 --> A' + e(116 -117) = 59.29324 eV 2 --> A'' + e(118 -119) = 59.86460 eV 2 --> A' + e(118 -119) = 59.86460 eV 2 --> A'' + e(120 -120) = 60.55265 eV 1 --> A' + e(121 -121) = 60.55945 eV 1 --> A' + e(122 -122) = 60.64769 eV 1 --> A'' + e(123 -123) = 60.93122 eV 1 --> A' + e(124 -125) = 60.93671 eV 2 --> A' + e(124 -125) = 60.93671 eV 2 --> A'' + e(126 -126) = 61.29195 eV 1 --> A' + e(127 -128) = 62.01961 eV 2 --> A' + e(127 -128) = 62.01961 eV 2 --> A'' + e(129 -129) = 62.32232 eV 1 --> A'' + e(130 -131) = 62.93764 eV 2 --> A' + e(130 -131) = 62.93764 eV 2 --> A'' + e(132 -132) = 63.62665 eV 1 --> A'' + e(133 -133) = 63.87261 eV 1 --> A' + e(134 -134) = 63.97065 eV 1 --> A' + e(135 -136) = 64.72270 eV 2 --> A' + e(135 -136) = 64.72270 eV 2 --> A'' + e(137 -138) = 64.75541 eV 2 --> A' + e(137 -138) = 64.75541 eV 2 --> A'' + e(139 -140) = 65.43704 eV 2 --> 2 A'' + e(141 -142) = 66.27203 eV 2 --> 2 A' + e(143 -144) = 66.49259 eV 2 --> A' + e(143 -144) = 66.49259 eV 2 --> A'' + e(145 -145) = 66.58920 eV 1 --> A' + e(146 -147) = 66.61306 eV 2 --> A' + e(146 -147) = 66.61306 eV 2 --> A'' + e(148 -149) = 66.93370 eV 2 --> A' + e(148 -149) = 66.93370 eV 2 --> A'' + e(150 -150) = 67.11005 eV 1 --> A' + e(151 -152) = 67.54326 eV 2 --> A' + e(151 -152) = 67.54326 eV 2 --> A'' + e(153 -154) = 69.81624 eV 2 --> 2 A' + e(155 -156) = 69.82696 eV 2 --> A' + e(155 -156) = 69.82696 eV 2 --> A'' + e(157 -158) = 70.77495 eV 2 --> A' + e(157 -158) = 70.77495 eV 2 --> A'' + e(159 -160) = 70.81212 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.03750, 0.03750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -8.08772 eV 1 --> A' + e( 2 - 3) = -2.49149 eV 2 --> 2 A' + e( 4 - 5) = -2.31337 eV 2 --> A' + e( 4 - 5) = -2.31337 eV 2 --> A'' + e( 6 - 7) = 0.01399 eV 2 --> A' + e( 6 - 7) = 0.01399 eV 2 --> A'' + e( 8 - 9) = 0.01656 eV 2 --> A' + e( 8 - 9) = 0.01656 eV 2 --> A'' + e( 10 - 11) = 0.19149 eV 2 --> 2 A' + e( 12 - 12) = 0.61237 eV 1 --> A' + e( 13 - 13) = 0.62574 eV 1 --> A' + e( 14 - 15) = 1.21723 eV 2 --> A' + e( 14 - 15) = 1.21723 eV 2 --> A'' + e( 16 - 16) = 6.93770 eV 1 --> A' + e( 17 - 18) = 7.05669 eV 2 --> A' + e( 17 - 18) = 7.05669 eV 2 --> A'' + e( 19 - 20) = 7.05949 eV 2 --> A' + e( 19 - 20) = 7.05949 eV 2 --> A'' + e( 21 - 21) = 7.09636 eV 1 --> A'' + e( 22 - 23) = 10.46479 eV 2 --> A' + e( 22 - 23) = 10.46479 eV 2 --> A'' + e( 24 - 25) = 10.53923 eV 2 --> A' + e( 24 - 25) = 10.53923 eV 2 --> A'' + e( 26 - 27) = 10.56255 eV 2 --> 2 A'' + e( 28 - 29) = 10.57367 eV 2 --> 2 A' + e( 30 - 30) = 13.23588 eV 1 --> A' + e( 31 - 31) = 13.28239 eV 1 --> A' + e( 32 - 32) = 13.37749 eV 1 --> A'' + e( 33 - 34) = 18.08170 eV 2 --> A' + e( 33 - 34) = 18.08170 eV 2 --> A'' + e( 35 - 35) = 18.22012 eV 1 --> A' + e( 36 - 36) = 18.39203 eV 1 --> A' + e( 37 - 38) = 18.45462 eV 2 --> A' + e( 37 - 38) = 18.45462 eV 2 --> A'' + e( 39 - 39) = 19.04595 eV 1 --> A'' + e( 40 - 40) = 19.10546 eV 1 --> A' + e( 41 - 41) = 19.15029 eV 1 --> A' + e( 42 - 43) = 21.87487 eV 2 --> 2 A' + e( 44 - 45) = 21.88047 eV 2 --> A' + e( 44 - 45) = 21.88047 eV 2 --> A'' + e( 46 - 47) = 21.95433 eV 2 --> 2 A'' + e( 48 - 49) = 21.97794 eV 2 --> A' + e( 48 - 49) = 21.97794 eV 2 --> A'' + e( 50 - 51) = 22.29491 eV 2 --> 2 A' + e( 52 - 53) = 22.36548 eV 2 --> A' + e( 52 - 53) = 22.36548 eV 2 --> A'' + e( 54 - 54) = 26.72477 eV 1 --> A' + e( 55 - 56) = 29.10652 eV 2 --> 2 A' + e( 57 - 58) = 29.11504 eV 2 --> A' + e( 57 - 58) = 29.11504 eV 2 --> A'' + e( 59 - 60) = 30.15941 eV 2 --> A' + e( 59 - 60) = 30.15941 eV 2 --> A'' + e( 61 - 61) = 30.16918 eV 1 --> A'' + e( 62 - 63) = 30.17237 eV 2 --> A' + e( 62 - 63) = 30.17237 eV 2 --> A'' + e( 64 - 64) = 30.20031 eV 1 --> A' + e( 65 - 65) = 32.71524 eV 1 --> A' + e( 66 - 67) = 35.18748 eV 2 --> A' + e( 66 - 67) = 35.18748 eV 2 --> A'' + e( 68 - 69) = 35.22268 eV 2 --> 2 A' + e( 70 - 70) = 36.48724 eV 1 --> A' + e( 71 - 72) = 36.48914 eV 2 --> A' + e( 71 - 72) = 36.48914 eV 2 --> A'' + e( 73 - 73) = 36.68576 eV 1 --> A' + e( 74 - 75) = 36.72344 eV 2 --> A' + e( 74 - 75) = 36.72344 eV 2 --> A'' + e( 76 - 77) = 37.58983 eV 2 --> A' + e( 76 - 77) = 37.58983 eV 2 --> A'' + e( 78 - 79) = 37.63466 eV 2 --> 2 A' + e( 80 - 81) = 39.22702 eV 2 --> 2 A' + e( 82 - 82) = 39.25822 eV 1 --> A'' + e( 83 - 84) = 39.38922 eV 2 --> A' + e( 83 - 84) = 39.38922 eV 2 --> A'' + e( 85 - 86) = 39.43218 eV 2 --> 2 A'' + e( 87 - 88) = 39.48560 eV 2 --> A' + e( 87 - 88) = 39.48560 eV 2 --> A'' + e( 89 - 89) = 39.74003 eV 1 --> A' + e( 90 - 90) = 41.05376 eV 1 --> A' + e( 91 - 91) = 41.39244 eV 1 --> A' + e( 92 - 92) = 42.06441 eV 1 --> A'' + e( 93 - 93) = 45.56227 eV 1 --> A'' + e( 94 - 95) = 45.89747 eV 2 --> A' + e( 94 - 95) = 45.89747 eV 2 --> A'' + e( 96 - 97) = 45.91901 eV 2 --> A' + e( 96 - 97) = 45.91901 eV 2 --> A'' + e( 98 - 98) = 46.05036 eV 1 --> A' + e( 99 -100) = 47.79311 eV 2 --> 2 A'' + e(101 -102) = 47.81272 eV 2 --> A' + e(101 -102) = 47.81272 eV 2 --> A'' + e(103 -104) = 47.94707 eV 2 --> A' + e(103 -104) = 47.94707 eV 2 --> A'' + e(105 -106) = 48.06827 eV 2 --> 2 A' + e(107 -107) = 48.40563 eV 1 --> A' + e(108 -109) = 51.18810 eV 2 --> A' + e(108 -109) = 51.18810 eV 2 --> A'' + e(110 -110) = 51.94535 eV 1 --> A'' + e(111 -111) = 52.33950 eV 1 --> A'' + e(112 -113) = 52.91917 eV 2 --> A' + e(112 -113) = 52.91917 eV 2 --> A'' + e(114 -115) = 59.31715 eV 2 --> 2 A' + e(116 -117) = 59.35885 eV 2 --> A' + e(116 -117) = 59.35885 eV 2 --> A'' + e(118 -119) = 60.52655 eV 2 --> A' + e(118 -119) = 60.52655 eV 2 --> A'' + e(120 -120) = 60.62284 eV 1 --> A' + e(121 -121) = 60.62596 eV 1 --> A' + e(122 -122) = 60.67615 eV 1 --> A'' + e(123 -123) = 61.24692 eV 1 --> A' + e(124 -125) = 61.33843 eV 2 --> A' + e(124 -125) = 61.33843 eV 2 --> A'' + e(126 -126) = 61.65254 eV 1 --> A' + e(127 -128) = 62.11873 eV 2 --> A' + e(127 -128) = 62.11873 eV 2 --> A'' + e(129 -129) = 62.29053 eV 1 --> A'' + e(130 -131) = 62.86851 eV 2 --> A' + e(130 -131) = 62.86851 eV 2 --> A'' + e(132 -132) = 63.46553 eV 1 --> A' + e(133 -133) = 63.52666 eV 1 --> A'' + e(134 -134) = 63.81742 eV 1 --> A' + e(135 -136) = 64.33014 eV 2 --> A' + e(135 -136) = 64.33014 eV 2 --> A'' + e(137 -138) = 64.44699 eV 2 --> A' + e(137 -138) = 64.44699 eV 2 --> A'' + e(139 -140) = 65.96504 eV 2 --> 2 A'' + e(141 -142) = 66.49670 eV 2 --> 2 A' + e(143 -144) = 66.59286 eV 2 --> A' + e(143 -144) = 66.59286 eV 2 --> A'' + e(145 -145) = 66.59428 eV 1 --> A' + e(146 -147) = 66.62696 eV 2 --> A' + e(146 -147) = 66.62696 eV 2 --> A'' + e(148 -149) = 66.69375 eV 2 --> A' + e(148 -149) = 66.69375 eV 2 --> A'' + e(150 -150) = 66.89160 eV 1 --> A' + e(151 -152) = 67.26134 eV 2 --> A' + e(151 -152) = 67.26134 eV 2 --> A'' + e(153 -154) = 69.85022 eV 2 --> A' + e(153 -154) = 69.85022 eV 2 --> A'' + e(155 -156) = 69.85572 eV 2 --> 2 A' + e(157 -158) = 70.71509 eV 2 --> A' + e(157 -158) = 70.71509 eV 2 --> A'' + e(159 -160) = 70.74222 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02500, 0.02500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -8.10216 eV 1 --> A' + e( 2 - 3) = -2.40835 eV 2 --> 2 A' + e( 4 - 5) = -2.32613 eV 2 --> A' + e( 4 - 5) = -2.32613 eV 2 --> A'' + e( 6 - 7) = 0.00068 eV 2 --> A' + e( 6 - 7) = 0.00068 eV 2 --> A'' + e( 8 - 9) = 0.08363 eV 2 --> 2 A' + e( 10 - 11) = 0.20816 eV 2 --> A' + e( 10 - 11) = 0.20816 eV 2 --> A'' + e( 12 - 12) = 0.60690 eV 1 --> A' + e( 13 - 13) = 0.61278 eV 1 --> A' + e( 14 - 15) = 1.00949 eV 2 --> A' + e( 14 - 15) = 1.00949 eV 2 --> A'' + e( 16 - 16) = 7.01309 eV 1 --> A' + e( 17 - 18) = 7.06593 eV 2 --> A' + e( 17 - 18) = 7.06593 eV 2 --> A'' + e( 19 - 20) = 7.06755 eV 2 --> A' + e( 19 - 20) = 7.06755 eV 2 --> A'' + e( 21 - 21) = 7.08427 eV 1 --> A'' + e( 22 - 23) = 10.53094 eV 2 --> A' + e( 22 - 23) = 10.53094 eV 2 --> A'' + e( 24 - 25) = 10.56427 eV 2 --> A' + e( 24 - 25) = 10.56427 eV 2 --> A'' + e( 26 - 27) = 10.57456 eV 2 --> 2 A'' + e( 28 - 29) = 10.57949 eV 2 --> 2 A' + e( 30 - 30) = 13.32237 eV 1 --> A' + e( 31 - 31) = 13.34365 eV 1 --> A' + e( 32 - 32) = 13.38639 eV 1 --> A'' + e( 33 - 34) = 18.10485 eV 2 --> A' + e( 33 - 34) = 18.10485 eV 2 --> A'' + e( 35 - 35) = 18.20841 eV 1 --> A' + e( 36 - 36) = 18.28542 eV 1 --> A' + e( 37 - 38) = 18.35474 eV 2 --> A' + e( 37 - 38) = 18.35474 eV 2 --> A'' + e( 39 - 39) = 19.03122 eV 1 --> A'' + e( 40 - 40) = 19.05808 eV 1 --> A' + e( 41 - 41) = 19.07870 eV 1 --> A' + e( 42 - 43) = 21.89134 eV 2 --> 2 A' + e( 44 - 45) = 21.89494 eV 2 --> A' + e( 44 - 45) = 21.89494 eV 2 --> A'' + e( 46 - 47) = 21.92673 eV 2 --> 2 A'' + e( 48 - 49) = 21.94017 eV 2 --> A' + e( 48 - 49) = 21.94017 eV 2 --> A'' + e( 50 - 51) = 22.28102 eV 2 --> 2 A' + e( 52 - 53) = 22.30977 eV 2 --> A' + e( 52 - 53) = 22.30977 eV 2 --> A'' + e( 54 - 54) = 26.71235 eV 1 --> A' + e( 55 - 56) = 29.11177 eV 2 --> 2 A' + e( 57 - 58) = 29.11436 eV 2 --> A' + e( 57 - 58) = 29.11436 eV 2 --> A'' + e( 59 - 60) = 30.20170 eV 2 --> A' + e( 59 - 60) = 30.20170 eV 2 --> A'' + e( 61 - 62) = 30.20270 eV 2 --> A' + e( 61 - 62) = 30.20270 eV 2 --> A'' + e( 63 - 63) = 30.20517 eV 1 --> A'' + e( 64 - 64) = 30.21917 eV 1 --> A' + e( 65 - 65) = 32.68935 eV 1 --> A' + e( 66 - 67) = 35.24981 eV 2 --> A' + e( 66 - 67) = 35.24981 eV 2 --> A'' + e( 68 - 69) = 35.27122 eV 2 --> 2 A' + e( 70 - 71) = 36.55324 eV 2 --> A' + e( 70 - 71) = 36.55324 eV 2 --> A'' + e( 72 - 72) = 36.57747 eV 1 --> A' + e( 73 - 73) = 36.66636 eV 1 --> A' + e( 74 - 75) = 36.70842 eV 2 --> A' + e( 74 - 75) = 36.70842 eV 2 --> A'' + e( 76 - 77) = 37.58090 eV 2 --> A' + e( 76 - 77) = 37.58090 eV 2 --> A'' + e( 78 - 79) = 37.60368 eV 2 --> 2 A' + e( 80 - 81) = 39.33746 eV 2 --> 2 A' + e( 82 - 83) = 39.41333 eV 2 --> A' + e( 82 - 83) = 39.41333 eV 2 --> A'' + e( 84 - 85) = 39.43335 eV 2 --> 2 A'' + e( 86 - 87) = 39.45831 eV 2 --> A' + e( 86 - 87) = 39.45831 eV 2 --> A'' + e( 88 - 88) = 39.65183 eV 1 --> A'' + e( 89 - 89) = 39.96473 eV 1 --> A' + e( 90 - 90) = 41.01975 eV 1 --> A' + e( 91 - 91) = 41.21182 eV 1 --> A' + e( 92 - 92) = 41.60989 eV 1 --> A'' + e( 93 - 93) = 45.75761 eV 1 --> A'' + e( 94 - 95) = 45.91437 eV 2 --> A' + e( 94 - 95) = 45.91437 eV 2 --> A'' + e( 96 - 97) = 45.91998 eV 2 --> A' + e( 96 - 97) = 45.91998 eV 2 --> A'' + e( 98 - 98) = 45.98150 eV 1 --> A' + e( 99 -100) = 47.74820 eV 2 --> 2 A'' + e(101 -102) = 47.75697 eV 2 --> A' + e(101 -102) = 47.75697 eV 2 --> A'' + e(103 -104) = 47.81769 eV 2 --> A' + e(103 -104) = 47.81769 eV 2 --> A'' + e(105 -106) = 47.87361 eV 2 --> 2 A' + e(107 -107) = 48.28102 eV 1 --> A' + e(108 -109) = 51.39896 eV 2 --> A' + e(108 -109) = 51.39896 eV 2 --> A'' + e(110 -110) = 51.93172 eV 1 --> A'' + e(111 -111) = 52.11298 eV 1 --> A'' + e(112 -113) = 52.56113 eV 2 --> A' + e(112 -113) = 52.56113 eV 2 --> A'' + e(114 -115) = 59.38723 eV 2 --> 2 A' + e(116 -117) = 59.40604 eV 2 --> A' + e(116 -117) = 59.40604 eV 2 --> A'' + e(118 -118) = 60.67287 eV 1 --> A' + e(119 -119) = 60.67403 eV 1 --> A' + e(120 -120) = 60.69651 eV 1 --> A'' + e(121 -122) = 61.18104 eV 2 --> A' + e(121 -122) = 61.18104 eV 2 --> A'' + e(123 -123) = 61.58024 eV 1 --> A' + e(124 -125) = 61.72780 eV 2 --> A' + e(124 -125) = 61.72780 eV 2 --> A'' + e(126 -126) = 61.97960 eV 1 --> A' + e(127 -128) = 62.21414 eV 2 --> A' + e(127 -128) = 62.21414 eV 2 --> A'' + e(129 -129) = 62.26792 eV 1 --> A'' + e(130 -131) = 62.76944 eV 2 --> A' + e(130 -131) = 62.76944 eV 2 --> A'' + e(132 -132) = 63.06634 eV 1 --> A' + e(133 -133) = 63.45504 eV 1 --> A'' + e(134 -134) = 63.64083 eV 1 --> A' + e(135 -136) = 63.92085 eV 2 --> A' + e(135 -136) = 63.92085 eV 2 --> A'' + e(137 -138) = 64.03936 eV 2 --> A' + e(137 -138) = 64.03936 eV 2 --> A'' + e(139 -140) = 66.40377 eV 2 --> 2 A'' + e(141 -142) = 66.45833 eV 2 --> A' + e(141 -142) = 66.45833 eV 2 --> A'' + e(143 -143) = 66.59882 eV 1 --> A' + e(144 -145) = 66.66786 eV 2 --> 2 A' + e(146 -147) = 66.72893 eV 2 --> A' + e(146 -147) = 66.72893 eV 2 --> A'' + e(148 -148) = 66.73190 eV 1 --> A' + e(149 -150) = 66.75799 eV 2 --> A' + e(149 -150) = 66.75799 eV 2 --> A'' + e(151 -152) = 67.00674 eV 2 --> A' + e(151 -152) = 67.00674 eV 2 --> A'' + e(153 -154) = 69.86654 eV 2 --> A' + e(153 -154) = 69.86654 eV 2 --> A'' + e(155 -156) = 69.87349 eV 2 --> 2 A' + e(157 -158) = 70.66524 eV 2 --> A' + e(157 -158) = 70.66524 eV 2 --> A'' + e(159 -160) = 70.67736 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.01250, 0.01250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -8.11082 eV 1 --> A' + e( 2 - 3) = -2.35522 eV 2 --> 2 A' + e( 4 - 5) = -2.33402 eV 2 --> A' + e( 4 - 5) = -2.33402 eV 2 --> A'' + e( 6 - 7) = -0.00778 eV 2 --> A' + e( 6 - 7) = -0.00778 eV 2 --> A'' + e( 8 - 9) = 0.01313 eV 2 --> 2 A' + e( 10 - 11) = 0.40347 eV 2 --> A' + e( 10 - 11) = 0.40347 eV 2 --> A'' + e( 12 - 12) = 0.60346 eV 1 --> A' + e( 13 - 13) = 0.60492 eV 1 --> A' + e( 14 - 15) = 0.80451 eV 2 --> A' + e( 14 - 15) = 0.80451 eV 2 --> A'' + e( 16 - 16) = 7.05909 eV 1 --> A' + e( 17 - 18) = 7.07186 eV 2 --> A' + e( 17 - 18) = 7.07186 eV 2 --> A'' + e( 19 - 20) = 7.07275 eV 2 --> A' + e( 19 - 20) = 7.07275 eV 2 --> A'' + e( 21 - 21) = 7.07657 eV 1 --> A'' + e( 22 - 23) = 10.57073 eV 2 --> A' + e( 22 - 23) = 10.57073 eV 2 --> A'' + e( 24 - 25) = 10.57920 eV 2 --> A' + e( 24 - 25) = 10.57920 eV 2 --> A'' + e( 26 - 27) = 10.58173 eV 2 --> 2 A'' + e( 28 - 29) = 10.58299 eV 2 --> 2 A' + e( 30 - 30) = 13.37555 eV 1 --> A' + e( 31 - 31) = 13.38096 eV 1 --> A' + e( 32 - 32) = 13.39172 eV 1 --> A'' + e( 33 - 34) = 18.14351 eV 2 --> A' + e( 33 - 34) = 18.14351 eV 2 --> A'' + e( 35 - 35) = 18.20070 eV 1 --> A' + e( 36 - 36) = 18.22003 eV 1 --> A' + e( 37 - 38) = 18.26998 eV 2 --> A' + e( 37 - 38) = 18.26998 eV 2 --> A'' + e( 39 - 39) = 19.02237 eV 1 --> A'' + e( 40 - 40) = 19.02916 eV 1 --> A' + e( 41 - 41) = 19.03442 eV 1 --> A' + e( 42 - 43) = 21.90057 eV 2 --> 2 A' + e( 44 - 45) = 21.90099 eV 2 --> A' + e( 44 - 45) = 21.90099 eV 2 --> A'' + e( 46 - 47) = 21.90925 eV 2 --> 2 A'' + e( 48 - 49) = 21.91340 eV 2 --> A' + e( 48 - 49) = 21.91340 eV 2 --> A'' + e( 50 - 51) = 22.27227 eV 2 --> 2 A' + e( 52 - 53) = 22.27931 eV 2 --> A' + e( 52 - 53) = 22.27931 eV 2 --> A'' + e( 54 - 54) = 26.70482 eV 1 --> A' + e( 55 - 56) = 29.11237 eV 2 --> 2 A' + e( 57 - 58) = 29.11347 eV 2 --> A' + e( 57 - 58) = 29.11347 eV 2 --> A'' + e( 59 - 60) = 30.22379 eV 2 --> A' + e( 59 - 60) = 30.22379 eV 2 --> A'' + e( 61 - 61) = 30.22521 eV 1 --> A'' + e( 62 - 63) = 30.22618 eV 2 --> A' + e( 62 - 63) = 30.22618 eV 2 --> A'' + e( 64 - 64) = 30.23029 eV 1 --> A' + e( 65 - 65) = 32.67369 eV 1 --> A' + e( 66 - 67) = 35.28529 eV 2 --> A' + e( 66 - 67) = 35.28529 eV 2 --> A'' + e( 68 - 69) = 35.28745 eV 2 --> 2 A' + e( 70 - 71) = 36.61097 eV 2 --> A' + e( 70 - 71) = 36.61097 eV 2 --> A'' + e( 72 - 72) = 36.62798 eV 1 --> A' + e( 73 - 73) = 36.65011 eV 1 --> A' + e( 74 - 75) = 36.68081 eV 2 --> A' + e( 74 - 75) = 36.68081 eV 2 --> A'' + e( 76 - 77) = 37.57509 eV 2 --> A' + e( 76 - 77) = 37.57509 eV 2 --> A'' + e( 78 - 79) = 37.58062 eV 2 --> 2 A' + e( 80 - 81) = 39.40880 eV 2 --> 2 A' + e( 82 - 83) = 39.42845 eV 2 --> A' + e( 82 - 83) = 39.42845 eV 2 --> A'' + e( 84 - 85) = 39.43327 eV 2 --> 2 A'' + e( 86 - 87) = 39.43917 eV 2 --> A' + e( 86 - 87) = 39.43917 eV 2 --> A'' + e( 88 - 88) = 40.01970 eV 1 --> A'' + e( 89 - 89) = 40.14430 eV 1 --> A' + e( 90 - 90) = 40.99937 eV 1 --> A' + e( 91 - 91) = 41.05949 eV 1 --> A' + e( 92 - 92) = 41.20549 eV 1 --> A'' + e( 93 - 93) = 45.88151 eV 1 --> A'' + e( 94 - 97) = 45.92249 eV 4 --> 2 A' + e( 94 - 97) = 45.92249 eV 4 --> 2 A'' + e( 98 - 98) = 45.93905 eV 1 --> A' + e( 99 -100) = 47.72112 eV 2 --> 2 A'' + e(101 -102) = 47.72334 eV 2 --> A' + e(101 -102) = 47.72334 eV 2 --> A'' + e(103 -104) = 47.73865 eV 2 --> A' + e(103 -104) = 47.73865 eV 2 --> A'' + e(105 -106) = 47.75294 eV 2 --> 2 A' + e(107 -107) = 48.20556 eV 1 --> A' + e(108 -109) = 51.64386 eV 2 --> A' + e(108 -109) = 51.64386 eV 2 --> A'' + e(110 -110) = 51.92353 eV 1 --> A'' + e(111 -111) = 51.96986 eV 1 --> A'' + e(112 -113) = 52.22740 eV 2 --> A' + e(112 -113) = 52.22740 eV 2 --> A'' + e(114 -115) = 59.42922 eV 2 --> 2 A' + e(116 -117) = 59.43412 eV 2 --> A' + e(116 -117) = 59.43412 eV 2 --> A'' + e(118 -118) = 60.70284 eV 1 --> A' + e(119 -119) = 60.70310 eV 1 --> A' + e(120 -120) = 60.70875 eV 1 --> A'' + e(121 -122) = 61.80294 eV 2 --> A' + e(121 -122) = 61.80294 eV 2 --> A'' + e(123 -123) = 61.92888 eV 1 --> A' + e(124 -125) = 62.06571 eV 2 --> A' + e(124 -125) = 62.06571 eV 2 --> A'' + e(126 -126) = 62.23617 eV 1 --> A' + e(127 -127) = 62.25391 eV 1 --> A'' + e(128 -129) = 62.28679 eV 2 --> A' + e(128 -129) = 62.28679 eV 2 --> A'' + e(130 -131) = 62.62545 eV 2 --> A' + e(130 -131) = 62.62545 eV 2 --> A'' + e(132 -132) = 62.67764 eV 1 --> A' + e(133 -133) = 63.41161 eV 1 --> A'' + e(134 -134) = 63.47461 eV 1 --> A' + e(135 -136) = 63.56826 eV 2 --> A' + e(135 -136) = 63.56826 eV 2 --> A'' + e(137 -138) = 63.60443 eV 2 --> A' + e(137 -138) = 63.60443 eV 2 --> A'' + e(139 -140) = 66.48180 eV 2 --> A' + e(139 -140) = 66.48180 eV 2 --> A'' + e(141 -141) = 66.60188 eV 1 --> A' + e(142 -142) = 66.63518 eV 1 --> A' + e(143 -144) = 66.70447 eV 2 --> 2 A'' + e(145 -146) = 66.77622 eV 2 --> 2 A' + e(147 -148) = 66.78419 eV 2 --> A' + e(147 -148) = 66.78419 eV 2 --> A'' + e(149 -150) = 66.79183 eV 2 --> A' + e(149 -150) = 66.79183 eV 2 --> A'' + e(151 -152) = 66.79924 eV 2 --> A' + e(151 -152) = 66.79924 eV 2 --> A'' + e(153 -154) = 69.87593 eV 2 --> A' + e(153 -154) = 69.87593 eV 2 --> A'' + e(155 -156) = 69.87822 eV 2 --> 2 A' + e(157 -158) = 70.63009 eV 2 --> A' + e(157 -158) = 70.63009 eV 2 --> A'' + e(159 -160) = 70.63304 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.00000, 0.00000 ) + + point group T_d (-43m) + there are 5 classes + the character table: + + E 8C3 3C2 6S4 6s_d +A_1 1.00 1.00 1.00 1.00 1.00 +A_2 1.00 1.00 1.00 -1.00 -1.00 +E 2.00 -1.00 2.00 0.00 0.00 +T_1 3.00 0.00 -1.00 1.00 -1.00 +T_2 3.00 0.00 -1.00 -1.00 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 8C3 5 7 8 6 12 9 10 11 + + 3C2 2 3 4 + + 6S4 15 16 20 19 23 24 + + 6s_d 13 14 17 18 21 22 + + + Band symmetry, T_d (-43m) point group: + + e( 1 - 1) = -8.11371 eV 1 --> A_1 G_1 P_1 + e( 2 - 5) = -2.33657 eV 4 --> A_1 G_1 P_1 + e( 2 - 5) = -2.33657 eV 4 --> T_2 G_15 P_4 + e( 6 - 9) = -0.01045 eV 4 --> A_1 G_1 P_1 + e( 6 - 9) = -0.01045 eV 4 --> T_2 G_15 P_4 + e( 10 - 15) = 0.60199 eV 6 --> A_1 G_1 P_1 + e( 10 - 15) = 0.60199 eV 6 --> E G_12 P_3 + e( 10 - 15) = 0.60199 eV 6 --> T_2 G_15 P_4 + e( 16 - 21) = 7.07233 eV 6 --> T_1 G_25 P_5 + e( 16 - 21) = 7.07233 eV 6 --> T_2 G_15 P_4 + e( 22 - 29) = 10.58422 eV 8 --> E G_12 P_3 + e( 22 - 29) = 10.58422 eV 8 --> T_1 G_25 P_5 + e( 22 - 29) = 10.58422 eV 8 --> T_2 G_15 P_4 + e( 30 - 32) = 13.39349 eV 3 --> T_2 G_15 P_4 + e( 33 - 38) = 18.19762 eV 6 --> A_1 G_1 P_1 + e( 33 - 38) = 18.19762 eV 6 --> E G_12 P_3 + e( 33 - 38) = 18.19762 eV 6 --> T_2 G_15 P_4 + e( 39 - 41) = 19.01943 eV 3 --> T_2 G_15 P_4 + e( 42 - 49) = 21.90400 eV 8 --> E G_12 P_3 + e( 42 - 49) = 21.90400 eV 8 --> T_1 G_25 P_5 + e( 42 - 49) = 21.90400 eV 8 --> T_2 G_15 P_4 + e( 50 - 53) = 22.26972 eV 4 --> A_1 G_1 P_1 + e( 50 - 53) = 22.26972 eV 4 --> T_2 G_15 P_4 + e( 54 - 54) = 26.70229 eV 1 --> A_1 G_1 P_1 + e( 55 - 58) = 29.11317 eV 4 --> A_1 G_1 P_1 + e( 55 - 58) = 29.11317 eV 4 --> T_2 G_15 P_4 + e( 59 - 64) = 30.22586 eV 6 --> T_1 G_25 P_5 + e( 59 - 64) = 30.22586 eV 6 --> T_2 G_15 P_4 + e( 65 - 65) = 32.66846 eV 1 --> A_1 G_1 P_1 + e( 66 - 69) = 35.29776 eV 4 --> A_1 G_1 P_1 + e( 66 - 69) = 35.29776 eV 4 --> T_2 G_15 P_4 + e( 70 - 75) = 36.64173 eV 6 --> A_1 G_1 P_1 + e( 70 - 75) = 36.64173 eV 6 --> E G_12 P_3 + e( 70 - 75) = 36.64173 eV 6 --> T_2 G_15 P_4 + e( 76 - 79) = 37.57316 eV 4 --> A_1 G_1 P_1 + e( 76 - 79) = 37.57316 eV 4 --> T_2 G_15 P_4 + e( 80 - 87) = 39.43393 eV 8 --> E G_12 P_3 + e( 80 - 87) = 39.43393 eV 8 --> T_1 G_25 P_5 + e( 80 - 87) = 39.43393 eV 8 --> T_2 G_15 P_4 + e( 88 - 89) = 40.22043 eV 2 --> E G_12 P_3 + e( 90 - 92) = 40.99257 eV 3 --> T_2 G_15 P_4 + e( 93 - 98) = 45.92212 eV 6 --> T_1 G_25 P_5 + e( 93 - 98) = 45.92212 eV 6 --> T_2 G_15 P_4 + e( 99 -106) = 47.71211 eV 8 --> E G_12 P_3 + e( 99 -106) = 47.71211 eV 8 --> T_1 G_25 P_5 + e( 99 -106) = 47.71211 eV 8 --> T_2 G_15 P_4 + e(107 -107) = 48.18028 eV 1 --> A_1 G_1 P_1 + e(108 -113) = 51.92077 eV 6 --> A_2 G_2 P_2 + e(108 -113) = 51.92077 eV 6 --> E G_12 P_3 + e(108 -113) = 51.92077 eV 6 --> T_1 G_25 P_5 + e(114 -117) = 59.44354 eV 4 --> A_1 G_1 P_1 + e(114 -117) = 59.44354 eV 4 --> T_2 G_15 P_4 + e(118 -120) = 60.71283 eV 3 --> T_2 G_15 P_4 + e(121 -126) = 62.24794 eV 6 --> T_1 G_25 P_5 + e(121 -126) = 62.24794 eV 6 --> T_2 G_15 P_4 + e(127 -132) = 62.34298 eV 6 --> A_1 G_1 P_1 + e(127 -132) = 62.34298 eV 6 --> E G_12 P_3 + e(127 -132) = 62.34298 eV 6 --> T_2 G_15 P_4 + e(133 -138) = 63.39634 eV 6 --> T_1 G_25 P_5 + e(133 -138) = 63.39634 eV 6 --> T_2 G_15 P_4 + e(139 -144) = 66.60273 eV 6 --> A_1 G_1 P_1 + e(139 -144) = 66.60273 eV 6 --> E G_12 P_3 + e(139 -144) = 66.60273 eV 6 --> T_2 G_15 P_4 + e(145 -152) = 66.81356 eV 8 --> E G_12 P_3 + e(145 -152) = 66.81356 eV 8 --> T_1 G_25 P_5 + e(145 -152) = 66.81356 eV 8 --> T_2 G_15 P_4 + e(153 -156) = 69.87907 eV 4 --> A_1 G_1 P_1 + e(153 -156) = 69.87907 eV 4 --> T_2 G_15 P_4 + e(157 -160) = 70.61807 eV 4 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00833, 0.00833, 0.00833 ) + + point group C_3v (3m) + there are 3 classes + the character table: + + E 2C3 3s_v +A_1 1.00 1.00 1.00 +A_2 1.00 1.00 -1.00 +E 2.00 -1.00 0.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 2C3 2 3 + + 3s_v 4 5 6 + + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.11178 eV 1 --> A_1 L_1 + e( 2 - 2) = -2.35607 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.33724 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.33724 eV 3 --> E L_3 + e( 6 - 8) = -0.00633 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.00633 eV 3 --> E L_3 + e( 9 - 9) = 0.01224 eV 1 --> A_1 L_1 + e( 10 - 12) = 0.46977 eV 3 --> A_1 L_1 + e( 10 - 12) = 0.46977 eV 3 --> E L_3 + e( 13 - 15) = 0.73726 eV 3 --> A_1 L_1 + e( 13 - 15) = 0.73726 eV 3 --> E L_3 + e( 16 - 18) = 7.06813 eV 3 --> A_1 L_1 + e( 16 - 18) = 7.06813 eV 3 --> E L_3 + e( 19 - 21) = 7.07629 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.07629 eV 3 --> E L_3 + e( 22 - 24) = 10.57726 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.57726 eV 3 --> E L_3 + e( 25 - 27) = 10.58048 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.58048 eV 3 --> E L_3 + e( 28 - 29) = 10.58545 eV 2 --> E L_3 + e( 30 - 30) = 13.37912 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.38992 eV 2 --> E L_3 + e( 33 - 35) = 18.16231 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.16231 eV 3 --> E L_3 + e( 36 - 38) = 18.24729 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.24729 eV 3 --> E L_3 + e( 39 - 40) = 19.02408 eV 2 --> E L_3 + e( 41 - 41) = 19.02859 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.90114 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.90114 eV 3 --> E L_3 + e( 45 - 46) = 21.90383 eV 2 --> E L_3 + e( 47 - 49) = 21.91064 eV 3 --> A_2 L_2 + e( 47 - 49) = 21.91064 eV 3 --> E L_3 + e( 50 - 50) = 22.26909 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.27530 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.27530 eV 3 --> E L_3 + e( 54 - 54) = 26.70398 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.11229 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.11325 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.11325 eV 3 --> E L_3 + e( 59 - 61) = 30.22872 eV 3 --> A_2 L_2 + e( 59 - 61) = 30.22872 eV 3 --> E L_3 + e( 62 - 64) = 30.22956 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.22956 eV 3 --> E L_3 + e( 65 - 65) = 32.67195 eV 1 --> A_1 L_1 + e( 66 - 68) = 35.28968 eV 3 --> A_1 L_1 + e( 66 - 68) = 35.28968 eV 3 --> E L_3 + e( 69 - 69) = 35.29157 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.62170 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.62170 eV 3 --> E L_3 + e( 73 - 75) = 36.66787 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.66787 eV 3 --> E L_3 + e( 76 - 78) = 37.57505 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.57505 eV 3 --> E L_3 + e( 79 - 79) = 37.58005 eV 1 --> A_1 L_1 + e( 80 - 81) = 39.42101 eV 2 --> E L_3 + e( 82 - 84) = 39.42938 eV 3 --> A_1 L_1 + e( 82 - 84) = 39.42938 eV 3 --> E L_3 + e( 85 - 87) = 39.43549 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.43549 eV 3 --> E L_3 + e( 88 - 89) = 40.12118 eV 2 --> E L_3 + e( 90 - 90) = 40.98361 eV 1 --> A_1 L_1 + e( 91 - 92) = 41.09956 eV 2 --> E L_3 + e( 93 - 95) = 45.90804 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.90804 eV 3 --> E L_3 + e( 96 - 98) = 45.93337 eV 3 --> A_1 L_1 + e( 96 - 98) = 45.93337 eV 3 --> E L_3 + e( 99 -101) = 47.71488 eV 3 --> A_2 L_2 + e( 99 -101) = 47.71488 eV 3 --> E L_3 + e(102 -103) = 47.73078 eV 2 --> E L_3 + e(104 -106) = 47.73587 eV 3 --> A_1 L_1 + e(104 -106) = 47.73587 eV 3 --> E L_3 + e(107 -107) = 48.19713 eV 1 --> A_1 L_1 + e(108 -110) = 51.73834 eV 3 --> A_2 L_2 + e(108 -110) = 51.73834 eV 3 --> E L_3 + e(111 -113) = 52.12798 eV 3 --> A_2 L_2 + e(111 -113) = 52.12798 eV 3 --> E L_3 + e(114 -114) = 59.43236 eV 1 --> A_1 L_1 + e(115 -117) = 59.43672 eV 3 --> A_1 L_1 + e(115 -117) = 59.43672 eV 3 --> E L_3 + e(118 -118) = 60.70492 eV 1 --> A_1 L_1 + e(119 -120) = 60.70885 eV 2 --> E L_3 + e(121 -123) = 61.91994 eV 3 --> A_1 L_1 + e(121 -123) = 61.91994 eV 3 --> E L_3 + e(124 -126) = 62.17531 eV 3 --> A_2 L_2 + e(124 -126) = 62.17531 eV 3 --> E L_3 + e(127 -129) = 62.30289 eV 3 --> A_1 L_1 + e(127 -129) = 62.30289 eV 3 --> E L_3 + e(130 -132) = 62.57661 eV 3 --> A_1 L_1 + e(130 -132) = 62.57661 eV 3 --> E L_3 + e(133 -135) = 63.48233 eV 3 --> A_2 L_2 + e(133 -135) = 63.48233 eV 3 --> E L_3 + e(136 -138) = 63.51293 eV 3 --> A_1 L_1 + e(136 -138) = 63.51293 eV 3 --> E L_3 + e(139 -141) = 66.51755 eV 3 --> A_1 L_1 + e(139 -141) = 66.51755 eV 3 --> E L_3 + e(142 -144) = 66.72186 eV 3 --> A_1 L_1 + e(142 -144) = 66.72186 eV 3 --> E L_3 + e(145 -146) = 66.74591 eV 2 --> E L_3 + e(147 -149) = 66.78065 eV 3 --> A_2 L_2 + e(147 -149) = 66.78065 eV 3 --> E L_3 + e(150 -152) = 66.80999 eV 3 --> A_1 L_1 + e(150 -152) = 66.80999 eV 3 --> E L_3 + e(153 -155) = 69.87724 eV 3 --> A_1 L_1 + e(153 -155) = 69.87724 eV 3 --> E L_3 + e(156 -156) = 69.87936 eV 1 --> A_1 L_1 + e(157 -159) = 70.62391 eV 3 --> A_1 L_1 + e(157 -159) = 70.62391 eV 3 --> E L_3 + e(160 -160) = 70.63914 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.01667, 0.01667, 0.01667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.10601 eV 1 --> A_1 L_1 + e( 2 - 2) = -2.41154 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.33902 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.33902 eV 3 --> E L_3 + e( 6 - 8) = 0.00641 eV 3 --> A_1 L_1 + e( 6 - 8) = 0.00641 eV 3 --> E L_3 + e( 9 - 9) = 0.08043 eV 1 --> A_1 L_1 + e( 10 - 12) = 0.33969 eV 3 --> A_1 L_1 + e( 10 - 12) = 0.33969 eV 3 --> E L_3 + e( 13 - 15) = 0.87412 eV 3 --> A_1 L_1 + e( 13 - 15) = 0.87412 eV 3 --> E L_3 + e( 16 - 18) = 7.04941 eV 3 --> A_1 L_1 + e( 16 - 18) = 7.04941 eV 3 --> E L_3 + e( 19 - 21) = 7.08139 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.08139 eV 3 --> E L_3 + e( 22 - 24) = 10.55675 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.55675 eV 3 --> E L_3 + e( 25 - 27) = 10.56933 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.56933 eV 3 --> E L_3 + e( 28 - 29) = 10.58943 eV 2 --> E L_3 + e( 30 - 30) = 13.33635 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.37924 eV 2 --> E L_3 + e( 33 - 35) = 18.13788 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.13788 eV 3 --> E L_3 + e( 36 - 38) = 18.30817 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.30817 eV 3 --> E L_3 + e( 39 - 40) = 19.03797 eV 2 --> E L_3 + e( 41 - 41) = 19.05574 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.89400 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.89400 eV 3 --> E L_3 + e( 45 - 46) = 21.90542 eV 2 --> E L_3 + e( 47 - 49) = 21.93077 eV 3 --> A_2 L_2 + e( 47 - 49) = 21.93077 eV 3 --> E L_3 + e( 50 - 50) = 22.26807 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.29270 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.29270 eV 3 --> E L_3 + e( 54 - 54) = 26.70903 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.11199 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.11351 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.11351 eV 3 --> E L_3 + e( 59 - 61) = 30.21261 eV 3 --> A_2 L_2 + e( 59 - 61) = 30.21261 eV 3 --> E L_3 + e( 62 - 64) = 30.21803 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.21803 eV 3 --> E L_3 + e( 65 - 65) = 32.68240 eV 1 --> A_1 L_1 + e( 66 - 68) = 35.26743 eV 3 --> A_1 L_1 + e( 66 - 68) = 35.26743 eV 3 --> E L_3 + e( 69 - 69) = 35.28935 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.57832 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.57832 eV 3 --> E L_3 + e( 73 - 75) = 36.68811 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.68811 eV 3 --> E L_3 + e( 76 - 78) = 37.58058 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.58058 eV 3 --> E L_3 + e( 79 - 79) = 37.60238 eV 1 --> A_1 L_1 + e( 80 - 81) = 39.38490 eV 2 --> E L_3 + e( 82 - 84) = 39.41886 eV 3 --> A_1 L_1 + e( 82 - 84) = 39.41886 eV 3 --> E L_3 + e( 85 - 87) = 39.44051 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.44051 eV 3 --> E L_3 + e( 88 - 89) = 39.90791 eV 2 --> E L_3 + e( 90 - 90) = 40.95701 eV 1 --> A_1 L_1 + e( 91 - 92) = 41.33605 eV 2 --> E L_3 + e( 93 - 95) = 45.85851 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.85851 eV 3 --> E L_3 + e( 96 - 98) = 45.95958 eV 3 --> A_1 L_1 + e( 96 - 98) = 45.95958 eV 3 --> E L_3 + e( 99 -101) = 47.72318 eV 3 --> A_2 L_2 + e( 99 -101) = 47.72318 eV 3 --> E L_3 + e(102 -103) = 47.78658 eV 2 --> E L_3 + e(104 -106) = 47.80669 eV 3 --> A_1 L_1 + e(104 -106) = 47.80669 eV 3 --> E L_3 + e(107 -107) = 48.24737 eV 1 --> A_1 L_1 + e(108 -110) = 51.58006 eV 3 --> A_2 L_2 + e(108 -110) = 51.58006 eV 3 --> E L_3 + e(111 -113) = 52.35975 eV 3 --> A_2 L_2 + e(111 -113) = 52.35975 eV 3 --> E L_3 + e(114 -114) = 59.40011 eV 1 --> A_1 L_1 + e(115 -117) = 59.41650 eV 3 --> A_1 L_1 + e(115 -117) = 59.41650 eV 3 --> E L_3 + e(118 -118) = 60.68130 eV 1 --> A_1 L_1 + e(119 -120) = 60.69688 eV 2 --> E L_3 + e(121 -123) = 61.45771 eV 3 --> A_1 L_1 + e(121 -123) = 61.45771 eV 3 --> E L_3 + e(124 -126) = 61.99601 eV 3 --> A_2 L_2 + e(124 -126) = 61.99601 eV 3 --> E L_3 + e(127 -129) = 62.29891 eV 3 --> A_1 L_1 + e(127 -129) = 62.29891 eV 3 --> E L_3 + e(130 -132) = 62.69599 eV 3 --> A_1 L_1 + e(130 -132) = 62.69599 eV 3 --> E L_3 + e(133 -135) = 63.69205 eV 3 --> A_2 L_2 + e(133 -135) = 63.69205 eV 3 --> E L_3 + e(136 -138) = 63.78822 eV 3 --> A_1 L_1 + e(136 -138) = 63.78822 eV 3 --> E L_3 + e(139 -141) = 66.47852 eV 3 --> A_1 L_1 + e(139 -141) = 66.47852 eV 3 --> E L_3 + e(142 -143) = 66.55380 eV 2 --> E L_3 + e(144 -146) = 66.68510 eV 3 --> A_2 L_2 + e(144 -146) = 66.68510 eV 3 --> E L_3 + e(147 -149) = 66.79998 eV 3 --> A_1 L_1 + e(147 -149) = 66.79998 eV 3 --> E L_3 + e(150 -152) = 66.86765 eV 3 --> A_1 L_1 + e(150 -152) = 66.86765 eV 3 --> E L_3 + e(153 -155) = 69.87164 eV 3 --> A_1 L_1 + e(153 -155) = 69.87164 eV 3 --> E L_3 + e(156 -156) = 69.87904 eV 1 --> A_1 L_1 + e(157 -159) = 70.64496 eV 3 --> A_1 L_1 + e(157 -159) = 70.64496 eV 3 --> E L_3 + e(160 -160) = 70.69879 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02500, 0.02500, 0.02500 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.09638 eV 1 --> A_1 L_1 + e( 2 - 2) = -2.49911 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.34207 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.34207 eV 3 --> E L_3 + e( 6 - 8) = 0.02731 eV 3 --> A_1 L_1 + e( 6 - 8) = 0.02731 eV 3 --> E L_3 + e( 9 - 9) = 0.18384 eV 1 --> A_1 L_1 + e( 10 - 12) = 0.21210 eV 3 --> A_1 L_1 + e( 10 - 12) = 0.21210 eV 3 --> E L_3 + e( 13 - 15) = 1.01294 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.01294 eV 3 --> E L_3 + e( 16 - 18) = 7.01854 eV 3 --> A_1 L_1 + e( 16 - 18) = 7.01854 eV 3 --> E L_3 + e( 19 - 21) = 7.08989 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.08989 eV 3 --> E L_3 + e( 22 - 24) = 10.52240 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.52240 eV 3 --> E L_3 + e( 25 - 27) = 10.55109 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.55109 eV 3 --> E L_3 + e( 28 - 29) = 10.59558 eV 2 --> E L_3 + e( 30 - 30) = 13.26618 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.36160 eV 2 --> E L_3 + e( 33 - 35) = 18.12310 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.12310 eV 3 --> E L_3 + e( 36 - 38) = 18.38349 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.38349 eV 3 --> E L_3 + e( 39 - 40) = 19.06094 eV 2 --> E L_3 + e( 41 - 41) = 19.09990 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.87791 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.87791 eV 3 --> E L_3 + e( 45 - 46) = 21.90448 eV 2 --> E L_3 + e( 47 - 49) = 21.96542 eV 3 --> A_2 L_2 + e( 47 - 49) = 21.96542 eV 3 --> E L_3 + e( 50 - 50) = 22.26489 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.32347 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.32347 eV 3 --> E L_3 + e( 54 - 54) = 26.71745 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.10751 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.11377 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.11377 eV 3 --> E L_3 + e( 59 - 61) = 30.18589 eV 3 --> A_2 L_2 + e( 59 - 61) = 30.18589 eV 3 --> E L_3 + e( 62 - 64) = 30.19880 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.19880 eV 3 --> E L_3 + e( 65 - 65) = 32.69971 eV 1 --> A_1 L_1 + e( 66 - 68) = 35.23076 eV 3 --> A_1 L_1 + e( 66 - 68) = 35.23076 eV 3 --> E L_3 + e( 69 - 69) = 35.25970 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.52457 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.52457 eV 3 --> E L_3 + e( 73 - 75) = 36.70402 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.70402 eV 3 --> E L_3 + e( 76 - 78) = 37.58897 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.58897 eV 3 --> E L_3 + e( 79 - 79) = 37.63503 eV 1 --> A_1 L_1 + e( 80 - 81) = 39.32221 eV 2 --> E L_3 + e( 82 - 84) = 39.40147 eV 3 --> A_1 L_1 + e( 82 - 84) = 39.40147 eV 3 --> E L_3 + e( 85 - 87) = 39.45031 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.45031 eV 3 --> E L_3 + e( 88 - 89) = 39.66140 eV 2 --> E L_3 + e( 90 - 90) = 40.91363 eV 1 --> A_1 L_1 + e( 91 - 92) = 41.62127 eV 2 --> E L_3 + e( 93 - 95) = 45.77809 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.77809 eV 3 --> E L_3 + e( 96 - 98) = 46.00255 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.00255 eV 3 --> E L_3 + e( 99 -101) = 47.73700 eV 3 --> A_2 L_2 + e( 99 -101) = 47.73700 eV 3 --> E L_3 + e(102 -103) = 47.87801 eV 2 --> E L_3 + e(104 -106) = 47.92271 eV 3 --> A_1 L_1 + e(104 -106) = 47.92271 eV 3 --> E L_3 + e(107 -107) = 48.33019 eV 1 --> A_1 L_1 + e(108 -110) = 51.44467 eV 3 --> A_2 L_2 + e(108 -110) = 51.44467 eV 3 --> E L_3 + e(111 -113) = 52.61531 eV 3 --> A_2 L_2 + e(111 -113) = 52.61531 eV 3 --> E L_3 + e(114 -114) = 59.34578 eV 1 --> A_1 L_1 + e(115 -117) = 59.38272 eV 3 --> A_1 L_1 + e(115 -117) = 59.38272 eV 3 --> E L_3 + e(118 -118) = 60.64225 eV 1 --> A_1 L_1 + e(119 -120) = 60.67686 eV 2 --> E L_3 + e(121 -123) = 60.96276 eV 3 --> A_1 L_1 + e(121 -123) = 60.96276 eV 3 --> E L_3 + e(124 -126) = 61.77239 eV 3 --> A_2 L_2 + e(124 -126) = 61.77239 eV 3 --> E L_3 + e(127 -129) = 62.29292 eV 3 --> A_1 L_1 + e(127 -129) = 62.29292 eV 3 --> E L_3 + e(130 -132) = 62.75270 eV 3 --> A_1 L_1 + e(130 -132) = 62.75270 eV 3 --> E L_3 + e(133 -135) = 63.96658 eV 3 --> A_2 L_2 + e(133 -135) = 63.96658 eV 3 --> E L_3 + e(136 -138) = 64.09380 eV 3 --> A_1 L_1 + e(136 -138) = 64.09380 eV 3 --> E L_3 + e(139 -140) = 66.26029 eV 2 --> E L_3 + e(141 -143) = 66.50463 eV 3 --> A_1 L_1 + e(141 -143) = 66.50463 eV 3 --> E L_3 + e(144 -146) = 66.53520 eV 3 --> A_2 L_2 + e(144 -146) = 66.53520 eV 3 --> E L_3 + e(147 -149) = 66.78265 eV 3 --> A_1 L_1 + e(147 -149) = 66.78265 eV 3 --> E L_3 + e(150 -152) = 67.03895 eV 3 --> A_1 L_1 + e(150 -152) = 67.03895 eV 3 --> E L_3 + e(153 -155) = 69.86138 eV 3 --> A_1 L_1 + e(153 -155) = 69.86138 eV 3 --> E L_3 + e(156 -156) = 69.86953 eV 1 --> A_1 L_1 + e(157 -159) = 70.67536 eV 3 --> A_1 L_1 + e(157 -159) = 70.67536 eV 3 --> E L_3 + e(160 -160) = 70.78876 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.03333, 0.03333, 0.03333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.08290 eV 1 --> A_1 L_1 + e( 2 - 2) = -2.61128 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.34634 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.34634 eV 3 --> E L_3 + e( 6 - 8) = 0.05565 eV 3 --> A_1 L_1 + e( 6 - 8) = 0.05565 eV 3 --> E L_3 + e( 9 - 11) = 0.08713 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.08713 eV 3 --> E L_3 + e( 12 - 12) = 0.31819 eV 1 --> A_1 L_1 + e( 13 - 15) = 1.15361 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.15361 eV 3 --> E L_3 + e( 16 - 18) = 6.97617 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.97617 eV 3 --> E L_3 + e( 19 - 21) = 7.10184 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.10184 eV 3 --> E L_3 + e( 22 - 24) = 10.47457 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.47457 eV 3 --> E L_3 + e( 25 - 27) = 10.52536 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.52536 eV 3 --> E L_3 + e( 28 - 29) = 10.60418 eV 2 --> E L_3 + e( 30 - 30) = 13.17012 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.33722 eV 2 --> E L_3 + e( 33 - 35) = 18.11681 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.11681 eV 3 --> E L_3 + e( 36 - 38) = 18.47483 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.47483 eV 3 --> E L_3 + e( 39 - 40) = 19.09273 eV 2 --> E L_3 + e( 41 - 41) = 19.15960 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.85206 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.85206 eV 3 --> E L_3 + e( 45 - 46) = 21.90312 eV 2 --> E L_3 + e( 47 - 49) = 22.01128 eV 3 --> A_2 L_2 + e( 47 - 49) = 22.01128 eV 3 --> E L_3 + e( 50 - 50) = 22.26045 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.36831 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.36831 eV 3 --> E L_3 + e( 54 - 54) = 26.72923 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.10117 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.11235 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.11235 eV 3 --> E L_3 + e( 59 - 61) = 30.14871 eV 3 --> A_2 L_2 + e( 59 - 61) = 30.14871 eV 3 --> E L_3 + e( 62 - 64) = 30.17246 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.17246 eV 3 --> E L_3 + e( 65 - 65) = 32.72373 eV 1 --> A_1 L_1 + e( 66 - 68) = 35.17506 eV 3 --> A_1 L_1 + e( 66 - 68) = 35.17506 eV 3 --> E L_3 + e( 69 - 69) = 35.22014 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.46419 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.46419 eV 3 --> E L_3 + e( 73 - 75) = 36.71747 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.71747 eV 3 --> E L_3 + e( 76 - 78) = 37.59768 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.59768 eV 3 --> E L_3 + e( 79 - 79) = 37.67890 eV 1 --> A_1 L_1 + e( 80 - 81) = 39.23713 eV 2 --> E L_3 + e( 82 - 84) = 39.38203 eV 3 --> A_1 L_1 + e( 82 - 84) = 39.38203 eV 3 --> E L_3 + e( 85 - 86) = 39.40770 eV 2 --> E L_3 + e( 87 - 89) = 39.46130 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.46130 eV 3 --> E L_3 + e( 90 - 90) = 40.85482 eV 1 --> A_1 L_1 + e( 91 - 92) = 41.92921 eV 2 --> E L_3 + e( 93 - 95) = 45.66960 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.66960 eV 3 --> E L_3 + e( 96 - 98) = 46.06159 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.06159 eV 3 --> E L_3 + e( 99 -101) = 47.75629 eV 3 --> A_2 L_2 + e( 99 -101) = 47.75629 eV 3 --> E L_3 + e(102 -103) = 48.00334 eV 2 --> E L_3 + e(104 -106) = 48.08112 eV 3 --> A_1 L_1 + e(104 -106) = 48.08112 eV 3 --> E L_3 + e(107 -107) = 48.44430 eV 1 --> A_1 L_1 + e(108 -110) = 51.33031 eV 3 --> A_2 L_2 + e(108 -110) = 51.33031 eV 3 --> E L_3 + e(111 -113) = 52.89332 eV 3 --> A_2 L_2 + e(111 -113) = 52.89332 eV 3 --> E L_3 + e(114 -114) = 59.27190 eV 1 --> A_1 L_1 + e(115 -117) = 59.33558 eV 3 --> A_1 L_1 + e(115 -117) = 59.33558 eV 3 --> E L_3 + e(118 -120) = 60.45500 eV 3 --> A_1 L_1 + e(118 -120) = 60.45500 eV 3 --> E L_3 + e(121 -121) = 60.58821 eV 1 --> A_1 L_1 + e(122 -123) = 60.64867 eV 2 --> E L_3 + e(124 -126) = 61.53515 eV 3 --> A_2 L_2 + e(124 -126) = 61.53515 eV 3 --> E L_3 + e(127 -129) = 62.28423 eV 3 --> A_1 L_1 + e(127 -129) = 62.28423 eV 3 --> E L_3 + e(130 -132) = 62.78884 eV 3 --> A_1 L_1 + e(130 -132) = 62.78884 eV 3 --> E L_3 + e(133 -135) = 64.27551 eV 3 --> A_2 L_2 + e(133 -135) = 64.27551 eV 3 --> E L_3 + e(136 -138) = 64.34657 eV 3 --> A_1 L_1 + e(136 -138) = 64.34657 eV 3 --> E L_3 + e(139 -140) = 65.89245 eV 2 --> E L_3 + e(141 -143) = 66.34053 eV 3 --> A_2 L_2 + e(141 -143) = 66.34053 eV 3 --> E L_3 + e(144 -146) = 66.61369 eV 3 --> A_1 L_1 + e(144 -146) = 66.61369 eV 3 --> E L_3 + e(147 -149) = 66.75819 eV 3 --> A_1 L_1 + e(147 -149) = 66.75819 eV 3 --> E L_3 + e(150 -152) = 67.24022 eV 3 --> A_1 L_1 + e(150 -152) = 67.24022 eV 3 --> E L_3 + e(153 -153) = 69.84048 eV 1 --> A_1 L_1 + e(154 -156) = 69.84504 eV 3 --> A_1 L_1 + e(154 -156) = 69.84504 eV 3 --> E L_3 + e(157 -159) = 70.71554 eV 3 --> A_1 L_1 + e(157 -159) = 70.71554 eV 3 --> E L_3 + e(160 -160) = 70.88638 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.04167, 0.04167, 0.04167 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.06558 eV 1 --> A_1 L_1 + e( 2 - 2) = -2.74159 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.35134 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.35134 eV 3 --> E L_3 + e( 6 - 8) = -0.03518 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.03518 eV 3 --> E L_3 + e( 9 - 11) = 0.09264 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.09264 eV 3 --> E L_3 + e( 12 - 12) = 0.47705 eV 1 --> A_1 L_1 + e( 13 - 15) = 1.29540 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.29540 eV 3 --> E L_3 + e( 16 - 18) = 6.92185 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.92185 eV 3 --> E L_3 + e( 19 - 21) = 7.11715 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.11715 eV 3 --> E L_3 + e( 22 - 24) = 10.41396 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.41396 eV 3 --> E L_3 + e( 25 - 27) = 10.49272 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.49272 eV 3 --> E L_3 + e( 28 - 29) = 10.61523 eV 2 --> E L_3 + e( 30 - 30) = 13.05395 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.30648 eV 2 --> E L_3 + e( 33 - 35) = 18.11748 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.11748 eV 3 --> E L_3 + e( 36 - 38) = 18.58106 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.58106 eV 3 --> E L_3 + e( 39 - 40) = 19.13296 eV 2 --> E L_3 + e( 41 - 41) = 19.23333 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.81753 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.81753 eV 3 --> E L_3 + e( 45 - 46) = 21.90127 eV 2 --> E L_3 + e( 47 - 49) = 22.07046 eV 3 --> A_2 L_2 + e( 47 - 49) = 22.07046 eV 3 --> E L_3 + e( 50 - 50) = 22.25475 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.42837 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.42837 eV 3 --> E L_3 + e( 54 - 54) = 26.74443 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.09287 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.10954 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.10954 eV 3 --> E L_3 + e( 59 - 61) = 30.10076 eV 3 --> A_2 L_2 + e( 59 - 61) = 30.10076 eV 3 --> E L_3 + e( 62 - 64) = 30.13760 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.13760 eV 3 --> E L_3 + e( 65 - 65) = 32.75425 eV 1 --> A_1 L_1 + e( 66 - 68) = 35.10938 eV 3 --> A_1 L_1 + e( 66 - 68) = 35.10938 eV 3 --> E L_3 + e( 69 - 69) = 35.17230 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.38827 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.38827 eV 3 --> E L_3 + e( 73 - 75) = 36.72596 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.72596 eV 3 --> E L_3 + e( 76 - 78) = 37.60609 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.60609 eV 3 --> E L_3 + e( 79 - 79) = 37.73229 eV 1 --> A_1 L_1 + e( 80 - 81) = 39.13200 eV 2 --> E L_3 + e( 82 - 83) = 39.15537 eV 2 --> E L_3 + e( 84 - 86) = 39.36788 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.36788 eV 3 --> E L_3 + e( 87 - 89) = 39.47609 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.47609 eV 3 --> E L_3 + e( 90 - 90) = 40.78316 eV 1 --> A_1 L_1 + e( 91 - 92) = 42.25139 eV 2 --> E L_3 + e( 93 - 95) = 45.53646 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.53646 eV 3 --> E L_3 + e( 96 - 98) = 46.13348 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.13348 eV 3 --> E L_3 + e( 99 -101) = 47.78105 eV 3 --> A_2 L_2 + e( 99 -101) = 47.78105 eV 3 --> E L_3 + e(102 -103) = 48.16022 eV 2 --> E L_3 + e(104 -106) = 48.27865 eV 3 --> A_1 L_1 + e(104 -106) = 48.27865 eV 3 --> E L_3 + e(107 -107) = 48.58808 eV 1 --> A_1 L_1 + e(108 -110) = 51.23472 eV 3 --> A_2 L_2 + e(108 -110) = 51.23472 eV 3 --> E L_3 + e(111 -113) = 53.19208 eV 3 --> A_2 L_2 + e(111 -113) = 53.19208 eV 3 --> E L_3 + e(114 -114) = 59.18043 eV 1 --> A_1 L_1 + e(115 -117) = 59.27576 eV 3 --> A_1 L_1 + e(115 -117) = 59.27576 eV 3 --> E L_3 + e(118 -120) = 59.94365 eV 3 --> A_1 L_1 + e(118 -120) = 59.94365 eV 3 --> E L_3 + e(121 -121) = 60.51980 eV 1 --> A_1 L_1 + e(122 -123) = 60.61215 eV 2 --> E L_3 + e(124 -126) = 61.29768 eV 3 --> A_2 L_2 + e(124 -126) = 61.29768 eV 3 --> E L_3 + e(127 -129) = 62.27152 eV 3 --> A_1 L_1 + e(127 -129) = 62.27152 eV 3 --> E L_3 + e(130 -132) = 62.81864 eV 3 --> A_1 L_1 + e(130 -132) = 62.81864 eV 3 --> E L_3 + e(133 -135) = 64.51144 eV 3 --> A_1 L_1 + e(133 -135) = 64.51144 eV 3 --> E L_3 + e(136 -138) = 64.60570 eV 3 --> A_2 L_2 + e(136 -138) = 64.60570 eV 3 --> E L_3 + e(139 -140) = 65.47208 eV 2 --> E L_3 + e(141 -143) = 66.11198 eV 3 --> A_2 L_2 + e(141 -143) = 66.11198 eV 3 --> E L_3 + e(144 -146) = 66.72734 eV 3 --> A_1 L_1 + e(144 -146) = 66.72734 eV 3 --> E L_3 + e(147 -149) = 66.80407 eV 3 --> A_1 L_1 + e(147 -149) = 66.80407 eV 3 --> E L_3 + e(150 -152) = 67.48329 eV 3 --> A_1 L_1 + e(150 -152) = 67.48329 eV 3 --> E L_3 + e(153 -153) = 69.77644 eV 1 --> A_1 L_1 + e(154 -156) = 69.82167 eV 3 --> A_1 L_1 + e(154 -156) = 69.82167 eV 3 --> E L_3 + e(157 -159) = 70.76808 eV 3 --> A_1 L_1 + e(157 -159) = 70.76808 eV 3 --> E L_3 + e(160 -160) = 70.98005 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05000, 0.05000, 0.05000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.04440 eV 1 --> A_1 L_1 + e( 2 - 2) = -2.88477 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.35689 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.35689 eV 3 --> E L_3 + e( 6 - 8) = -0.15470 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.15470 eV 3 --> E L_3 + e( 9 - 11) = 0.13650 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.13650 eV 3 --> E L_3 + e( 12 - 12) = 0.65509 eV 1 --> A_1 L_1 + e( 13 - 15) = 1.43875 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.43875 eV 3 --> E L_3 + e( 16 - 18) = 6.85811 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.85811 eV 3 --> E L_3 + e( 19 - 21) = 7.13585 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.13585 eV 3 --> E L_3 + e( 22 - 24) = 10.34077 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.34077 eV 3 --> E L_3 + e( 25 - 27) = 10.45354 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.45354 eV 3 --> E L_3 + e( 28 - 29) = 10.62873 eV 2 --> E L_3 + e( 30 - 30) = 12.91186 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.26959 eV 2 --> E L_3 + e( 33 - 35) = 18.12514 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.12514 eV 3 --> E L_3 + e( 36 - 38) = 18.70316 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.70316 eV 3 --> E L_3 + e( 39 - 40) = 19.18120 eV 2 --> E L_3 + e( 41 - 41) = 19.31847 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.77262 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.77262 eV 3 --> E L_3 + e( 45 - 46) = 21.89884 eV 2 --> E L_3 + e( 47 - 49) = 22.14239 eV 3 --> A_2 L_2 + e( 47 - 49) = 22.14239 eV 3 --> E L_3 + e( 50 - 50) = 22.24776 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.50301 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.50301 eV 3 --> E L_3 + e( 54 - 54) = 26.76290 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.08254 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.10302 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.10302 eV 3 --> E L_3 + e( 59 - 61) = 30.04265 eV 3 --> A_2 L_2 + e( 59 - 61) = 30.04265 eV 3 --> E L_3 + e( 62 - 64) = 30.09487 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.09487 eV 3 --> E L_3 + e( 65 - 65) = 32.79100 eV 1 --> A_1 L_1 + e( 66 - 68) = 35.02632 eV 3 --> A_1 L_1 + e( 66 - 68) = 35.02632 eV 3 --> E L_3 + e( 69 - 69) = 35.11794 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.30231 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.30231 eV 3 --> E L_3 + e( 73 - 75) = 36.73564 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.73564 eV 3 --> E L_3 + e( 76 - 78) = 37.61069 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.61069 eV 3 --> E L_3 + e( 79 - 79) = 37.79335 eV 1 --> A_1 L_1 + e( 80 - 81) = 38.90790 eV 2 --> E L_3 + e( 82 - 83) = 39.00946 eV 2 --> E L_3 + e( 84 - 86) = 39.36236 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.36236 eV 3 --> E L_3 + e( 87 - 89) = 39.49477 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.49477 eV 3 --> E L_3 + e( 90 - 90) = 40.69874 eV 1 --> A_1 L_1 + e( 91 - 92) = 42.58433 eV 2 --> E L_3 + e( 93 - 95) = 45.38246 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.38246 eV 3 --> E L_3 + e( 96 - 98) = 46.21871 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.21871 eV 3 --> E L_3 + e( 99 -101) = 47.81120 eV 3 --> A_2 L_2 + e( 99 -101) = 47.81120 eV 3 --> E L_3 + e(102 -103) = 48.34600 eV 2 --> E L_3 + e(104 -106) = 48.51149 eV 3 --> A_1 L_1 + e(104 -106) = 48.51149 eV 3 --> E L_3 + e(107 -107) = 48.75968 eV 1 --> A_1 L_1 + e(108 -110) = 51.15538 eV 3 --> A_2 L_2 + e(108 -110) = 51.15538 eV 3 --> E L_3 + e(111 -113) = 53.50963 eV 3 --> A_2 L_2 + e(111 -113) = 53.50963 eV 3 --> E L_3 + e(114 -114) = 59.07369 eV 1 --> A_1 L_1 + e(115 -117) = 59.20339 eV 3 --> A_1 L_1 + e(115 -117) = 59.20339 eV 3 --> E L_3 + e(118 -120) = 59.43452 eV 3 --> A_1 L_1 + e(118 -120) = 59.43452 eV 3 --> E L_3 + e(121 -121) = 60.43778 eV 1 --> A_1 L_1 + e(122 -123) = 60.56708 eV 2 --> E L_3 + e(124 -126) = 61.06652 eV 3 --> A_2 L_2 + e(124 -126) = 61.06652 eV 3 --> E L_3 + e(127 -129) = 62.25548 eV 3 --> A_1 L_1 + e(127 -129) = 62.25548 eV 3 --> E L_3 + e(130 -132) = 62.84719 eV 3 --> A_1 L_1 + e(130 -132) = 62.84719 eV 3 --> E L_3 + e(133 -135) = 64.59303 eV 3 --> A_1 L_1 + e(133 -135) = 64.59303 eV 3 --> E L_3 + e(136 -138) = 64.95124 eV 3 --> A_2 L_2 + e(136 -138) = 64.95124 eV 3 --> E L_3 + e(139 -140) = 65.01506 eV 2 --> E L_3 + e(141 -143) = 65.85798 eV 3 --> A_2 L_2 + e(141 -143) = 65.85798 eV 3 --> E L_3 + e(144 -146) = 66.68995 eV 3 --> A_1 L_1 + e(144 -146) = 66.68995 eV 3 --> E L_3 + e(147 -149) = 67.04334 eV 3 --> A_1 L_1 + e(147 -149) = 67.04334 eV 3 --> E L_3 + e(150 -152) = 67.78777 eV 3 --> A_1 L_1 + e(150 -152) = 67.78777 eV 3 --> E L_3 + e(153 -153) = 69.65980 eV 1 --> A_1 L_1 + e(154 -156) = 69.78910 eV 3 --> A_1 L_1 + e(154 -156) = 69.78910 eV 3 --> E L_3 + e(157 -159) = 70.82822 eV 3 --> A_1 L_1 + e(157 -159) = 70.82822 eV 3 --> E L_3 + e(160 -160) = 71.05652 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05833, 0.05833, 0.05833 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.01939 eV 1 --> A_1 L_1 + e( 2 - 2) = -3.03675 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.36303 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.36303 eV 3 --> E L_3 + e( 6 - 8) = -0.27138 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.27138 eV 3 --> E L_3 + e( 9 - 11) = 0.18720 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.18720 eV 3 --> E L_3 + e( 12 - 12) = 0.84826 eV 1 --> A_1 L_1 + e( 13 - 15) = 1.58303 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.58303 eV 3 --> E L_3 + e( 16 - 18) = 6.78516 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.78516 eV 3 --> E L_3 + e( 19 - 21) = 7.15792 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.15792 eV 3 --> E L_3 + e( 22 - 24) = 10.25572 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.25572 eV 3 --> E L_3 + e( 25 - 27) = 10.40778 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.40778 eV 3 --> E L_3 + e( 28 - 29) = 10.64468 eV 2 --> E L_3 + e( 30 - 30) = 12.75405 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.22907 eV 2 --> E L_3 + e( 33 - 35) = 18.13866 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.13866 eV 3 --> E L_3 + e( 36 - 38) = 18.84105 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.84105 eV 3 --> E L_3 + e( 39 - 40) = 19.23702 eV 2 --> E L_3 + e( 41 - 41) = 19.41376 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.71874 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.71874 eV 3 --> E L_3 + e( 45 - 46) = 21.89573 eV 2 --> E L_3 + e( 47 - 49) = 22.22529 eV 3 --> A_2 L_2 + e( 47 - 49) = 22.22529 eV 3 --> E L_3 + e( 50 - 50) = 22.23948 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.59186 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.59186 eV 3 --> E L_3 + e( 54 - 54) = 26.78484 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.07005 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.09155 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.09155 eV 3 --> E L_3 + e( 59 - 61) = 29.97431 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.97431 eV 3 --> E L_3 + e( 62 - 64) = 30.04416 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.04416 eV 3 --> E L_3 + e( 65 - 65) = 32.83364 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.92851 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.92851 eV 3 --> E L_3 + e( 69 - 69) = 35.05876 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.20680 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.20680 eV 3 --> E L_3 + e( 73 - 75) = 36.74459 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.74459 eV 3 --> E L_3 + e( 76 - 78) = 37.60991 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.60991 eV 3 --> E L_3 + e( 79 - 79) = 37.86028 eV 1 --> A_1 L_1 + e( 80 - 81) = 38.66709 eV 2 --> E L_3 + e( 82 - 83) = 38.87226 eV 2 --> E L_3 + e( 84 - 86) = 39.37199 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.37199 eV 3 --> E L_3 + e( 87 - 89) = 39.51543 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.51543 eV 3 --> E L_3 + e( 90 - 90) = 40.60562 eV 1 --> A_1 L_1 + e( 91 - 92) = 42.92694 eV 2 --> E L_3 + e( 93 - 95) = 45.21139 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.21139 eV 3 --> E L_3 + e( 96 - 98) = 46.31414 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.31414 eV 3 --> E L_3 + e( 99 -101) = 47.84665 eV 3 --> A_2 L_2 + e( 99 -101) = 47.84665 eV 3 --> E L_3 + e(102 -103) = 48.55792 eV 2 --> E L_3 + e(104 -106) = 48.77566 eV 3 --> A_1 L_1 + e(104 -106) = 48.77566 eV 3 --> E L_3 + e(107 -107) = 48.95720 eV 1 --> A_1 L_1 + e(108 -110) = 51.08973 eV 3 --> A_2 L_2 + e(108 -110) = 51.08973 eV 3 --> E L_3 + e(111 -113) = 53.84387 eV 3 --> A_2 L_2 + e(111 -113) = 53.84387 eV 3 --> E L_3 + e(114 -116) = 58.93151 eV 3 --> A_1 L_1 + e(114 -116) = 58.93151 eV 3 --> E L_3 + e(117 -117) = 58.95418 eV 1 --> A_1 L_1 + e(118 -120) = 59.11872 eV 3 --> A_1 L_1 + e(118 -120) = 59.11872 eV 3 --> E L_3 + e(121 -121) = 60.34308 eV 1 --> A_1 L_1 + e(122 -123) = 60.51323 eV 2 --> E L_3 + e(124 -126) = 60.84544 eV 3 --> A_2 L_2 + e(124 -126) = 60.84544 eV 3 --> E L_3 + e(127 -129) = 62.23412 eV 3 --> A_1 L_1 + e(127 -129) = 62.23412 eV 3 --> E L_3 + e(130 -132) = 62.87607 eV 3 --> A_1 L_1 + e(130 -132) = 62.87607 eV 3 --> E L_3 + e(133 -134) = 64.53247 eV 2 --> E L_3 + e(135 -137) = 64.61556 eV 3 --> A_1 L_1 + e(135 -137) = 64.61556 eV 3 --> E L_3 + e(138 -140) = 65.30897 eV 3 --> A_2 L_2 + e(138 -140) = 65.30897 eV 3 --> E L_3 + e(141 -143) = 65.58550 eV 3 --> A_2 L_2 + e(141 -143) = 65.58550 eV 3 --> E L_3 + e(144 -146) = 66.64651 eV 3 --> A_1 L_1 + e(144 -146) = 66.64651 eV 3 --> E L_3 + e(147 -149) = 67.28915 eV 3 --> A_1 L_1 + e(147 -149) = 67.28915 eV 3 --> E L_3 + e(150 -152) = 68.16677 eV 3 --> A_1 L_1 + e(150 -152) = 68.16677 eV 3 --> E L_3 + e(153 -153) = 69.47504 eV 1 --> A_1 L_1 + e(154 -156) = 69.74566 eV 3 --> A_1 L_1 + e(154 -156) = 69.74566 eV 3 --> E L_3 + e(157 -159) = 70.89595 eV 3 --> A_1 L_1 + e(157 -159) = 70.89595 eV 3 --> E L_3 + e(160 -160) = 71.09965 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.06667, 0.06667, 0.06667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.99053 eV 1 --> A_1 L_1 + e( 2 - 2) = -3.19432 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.36928 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.36928 eV 3 --> E L_3 + e( 6 - 8) = -0.38518 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.38518 eV 3 --> E L_3 + e( 9 - 11) = 0.24472 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.24472 eV 3 --> E L_3 + e( 12 - 12) = 1.05352 eV 1 --> A_1 L_1 + e( 13 - 15) = 1.72753 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.72753 eV 3 --> E L_3 + e( 16 - 18) = 6.70408 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.70408 eV 3 --> E L_3 + e( 19 - 21) = 7.18249 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.18249 eV 3 --> E L_3 + e( 22 - 24) = 10.15858 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.15858 eV 3 --> E L_3 + e( 25 - 27) = 10.35599 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.35599 eV 3 --> E L_3 + e( 28 - 29) = 10.66331 eV 2 --> E L_3 + e( 30 - 30) = 12.57461 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.18124 eV 2 --> E L_3 + e( 33 - 35) = 18.15727 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.15727 eV 3 --> E L_3 + e( 36 - 38) = 18.99431 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.99431 eV 3 --> E L_3 + e( 39 - 40) = 19.29971 eV 2 --> E L_3 + e( 41 - 41) = 19.51608 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.65652 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.65652 eV 3 --> E L_3 + e( 45 - 46) = 21.89349 eV 2 --> E L_3 + e( 47 - 47) = 22.22989 eV 1 --> A_1 L_1 + e( 48 - 50) = 22.31977 eV 3 --> A_2 L_2 + e( 48 - 50) = 22.31977 eV 3 --> E L_3 + e( 51 - 53) = 22.69395 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.69395 eV 3 --> E L_3 + e( 54 - 54) = 26.80998 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.05531 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.07354 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.07354 eV 3 --> E L_3 + e( 59 - 61) = 29.89591 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.89591 eV 3 --> E L_3 + e( 62 - 64) = 29.98523 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.98523 eV 3 --> E L_3 + e( 65 - 65) = 32.88177 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.81948 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.81948 eV 3 --> E L_3 + e( 69 - 69) = 34.99657 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.10071 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.10071 eV 3 --> E L_3 + e( 73 - 75) = 36.75273 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.75273 eV 3 --> E L_3 + e( 76 - 78) = 37.60252 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.60252 eV 3 --> E L_3 + e( 79 - 79) = 37.93136 eV 1 --> A_1 L_1 + e( 80 - 81) = 38.43377 eV 2 --> E L_3 + e( 82 - 83) = 38.72459 eV 2 --> E L_3 + e( 84 - 86) = 39.40102 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.40102 eV 3 --> E L_3 + e( 87 - 89) = 39.53940 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.53940 eV 3 --> E L_3 + e( 90 - 90) = 40.50364 eV 1 --> A_1 L_1 + e( 91 - 92) = 43.27724 eV 2 --> E L_3 + e( 93 - 95) = 45.02603 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.02603 eV 3 --> E L_3 + e( 96 - 98) = 46.41708 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.41708 eV 3 --> E L_3 + e( 99 -101) = 47.88736 eV 3 --> A_2 L_2 + e( 99 -101) = 47.88736 eV 3 --> E L_3 + e(102 -103) = 48.79391 eV 2 --> E L_3 + e(104 -106) = 49.06740 eV 3 --> A_1 L_1 + e(104 -106) = 49.06740 eV 3 --> E L_3 + e(107 -107) = 49.17866 eV 1 --> A_1 L_1 + e(108 -110) = 51.03519 eV 3 --> A_2 L_2 + e(108 -110) = 51.03519 eV 3 --> E L_3 + e(111 -113) = 54.19249 eV 3 --> A_2 L_2 + e(111 -113) = 54.19249 eV 3 --> E L_3 + e(114 -116) = 58.43771 eV 3 --> A_1 L_1 + e(114 -116) = 58.43771 eV 3 --> E L_3 + e(117 -117) = 58.82462 eV 1 --> A_1 L_1 + e(118 -120) = 59.02234 eV 3 --> A_1 L_1 + e(118 -120) = 59.02234 eV 3 --> E L_3 + e(121 -121) = 60.23666 eV 1 --> A_1 L_1 + e(122 -123) = 60.45031 eV 2 --> E L_3 + e(124 -126) = 60.63671 eV 3 --> A_2 L_2 + e(124 -126) = 60.63671 eV 3 --> E L_3 + e(127 -129) = 62.20570 eV 3 --> A_1 L_1 + e(127 -129) = 62.20570 eV 3 --> E L_3 + e(130 -132) = 62.90573 eV 3 --> A_1 L_1 + e(130 -132) = 62.90573 eV 3 --> E L_3 + e(133 -134) = 64.03218 eV 2 --> E L_3 + e(135 -137) = 64.60413 eV 3 --> A_1 L_1 + e(135 -137) = 64.60413 eV 3 --> E L_3 + e(138 -140) = 65.30012 eV 3 --> A_2 L_2 + e(138 -140) = 65.30012 eV 3 --> E L_3 + e(141 -143) = 65.67679 eV 3 --> A_2 L_2 + e(141 -143) = 65.67679 eV 3 --> E L_3 + e(144 -146) = 66.59554 eV 3 --> A_1 L_1 + e(144 -146) = 66.59554 eV 3 --> E L_3 + e(147 -149) = 67.52096 eV 3 --> A_1 L_1 + e(147 -149) = 67.52096 eV 3 --> E L_3 + e(150 -152) = 68.61292 eV 3 --> A_1 L_1 + e(150 -152) = 68.61292 eV 3 --> E L_3 + e(153 -153) = 69.21403 eV 1 --> A_1 L_1 + e(154 -156) = 69.68934 eV 3 --> A_1 L_1 + e(154 -156) = 69.68934 eV 3 --> E L_3 + e(157 -159) = 70.96858 eV 3 --> A_1 L_1 + e(157 -159) = 70.96858 eV 3 --> E L_3 + e(160 -160) = 71.10571 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07500, 0.07500, 0.07500 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.95784 eV 1 --> A_1 L_1 + e( 2 - 2) = -3.35574 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.37533 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.37533 eV 3 --> E L_3 + e( 6 - 8) = -0.49602 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.49602 eV 3 --> E L_3 + e( 9 - 11) = 0.30883 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.30883 eV 3 --> E L_3 + e( 12 - 12) = 1.26863 eV 1 --> A_1 L_1 + e( 13 - 15) = 1.87242 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.87242 eV 3 --> E L_3 + e( 16 - 18) = 6.61613 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.61613 eV 3 --> E L_3 + e( 19 - 21) = 7.21122 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.21122 eV 3 --> E L_3 + e( 22 - 24) = 10.05180 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.05180 eV 3 --> E L_3 + e( 25 - 27) = 10.29857 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.29857 eV 3 --> E L_3 + e( 28 - 29) = 10.68330 eV 2 --> E L_3 + e( 30 - 30) = 12.37968 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.12869 eV 2 --> E L_3 + e( 33 - 35) = 18.18100 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.18100 eV 3 --> E L_3 + e( 36 - 38) = 19.16267 eV 3 --> A_1 L_1 + e( 36 - 38) = 19.16267 eV 3 --> E L_3 + e( 39 - 40) = 19.36874 eV 2 --> E L_3 + e( 41 - 41) = 19.62401 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.58705 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.58705 eV 3 --> E L_3 + e( 45 - 46) = 21.88846 eV 2 --> E L_3 + e( 47 - 47) = 22.21694 eV 1 --> A_1 L_1 + e( 48 - 50) = 22.42538 eV 3 --> A_2 L_2 + e( 48 - 50) = 22.42538 eV 3 --> E L_3 + e( 51 - 53) = 22.80873 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.80873 eV 3 --> E L_3 + e( 54 - 54) = 26.83845 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.03221 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.04746 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.04746 eV 3 --> E L_3 + e( 59 - 61) = 29.80763 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.80763 eV 3 --> E L_3 + e( 62 - 64) = 29.91828 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.91828 eV 3 --> E L_3 + e( 65 - 65) = 32.93495 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.70136 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.70136 eV 3 --> E L_3 + e( 69 - 69) = 34.93177 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.98948 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.98948 eV 3 --> E L_3 + e( 73 - 75) = 36.76127 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.76127 eV 3 --> E L_3 + e( 76 - 78) = 37.58803 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.58803 eV 3 --> E L_3 + e( 79 - 79) = 37.99577 eV 1 --> A_1 L_1 + e( 80 - 81) = 38.20871 eV 2 --> E L_3 + e( 82 - 83) = 38.56602 eV 2 --> E L_3 + e( 84 - 86) = 39.45275 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.45275 eV 3 --> E L_3 + e( 87 - 89) = 39.56673 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.56673 eV 3 --> E L_3 + e( 90 - 90) = 40.39594 eV 1 --> A_1 L_1 + e( 91 - 92) = 43.63518 eV 2 --> E L_3 + e( 93 - 95) = 44.83131 eV 3 --> A_2 L_2 + e( 93 - 95) = 44.83131 eV 3 --> E L_3 + e( 96 - 98) = 46.52509 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.52509 eV 3 --> E L_3 + e( 99 -101) = 47.93323 eV 3 --> A_2 L_2 + e( 99 -101) = 47.93323 eV 3 --> E L_3 + e(102 -103) = 49.04977 eV 2 --> E L_3 + e(104 -106) = 49.38312 eV 3 --> A_1 L_1 + e(104 -106) = 49.38312 eV 3 --> E L_3 + e(107 -107) = 49.42222 eV 1 --> A_1 L_1 + e(108 -110) = 50.98950 eV 3 --> A_2 L_2 + e(108 -110) = 50.98950 eV 3 --> E L_3 + e(111 -113) = 54.55343 eV 3 --> A_2 L_2 + e(111 -113) = 54.55343 eV 3 --> E L_3 + e(114 -116) = 57.95603 eV 3 --> A_1 L_1 + e(114 -116) = 57.95603 eV 3 --> E L_3 + e(117 -117) = 58.68702 eV 1 --> A_1 L_1 + e(118 -120) = 58.91499 eV 3 --> A_1 L_1 + e(118 -120) = 58.91499 eV 3 --> E L_3 + e(121 -121) = 60.11964 eV 1 --> A_1 L_1 + e(122 -123) = 60.37799 eV 2 --> E L_3 + e(124 -126) = 60.44334 eV 3 --> A_2 L_2 + e(124 -126) = 60.44334 eV 3 --> E L_3 + e(127 -129) = 62.16850 eV 3 --> A_1 L_1 + e(127 -129) = 62.16850 eV 3 --> E L_3 + e(130 -132) = 62.93669 eV 3 --> A_1 L_1 + e(130 -132) = 62.93669 eV 3 --> E L_3 + e(133 -134) = 63.51798 eV 2 --> E L_3 + e(135 -137) = 64.57722 eV 3 --> A_1 L_1 + e(135 -137) = 64.57722 eV 3 --> E L_3 + e(138 -140) = 65.00598 eV 3 --> A_2 L_2 + e(138 -140) = 65.00598 eV 3 --> E L_3 + e(141 -143) = 66.05408 eV 3 --> A_2 L_2 + e(141 -143) = 66.05408 eV 3 --> E L_3 + e(144 -146) = 66.54082 eV 3 --> A_1 L_1 + e(144 -146) = 66.54082 eV 3 --> E L_3 + e(147 -149) = 67.73876 eV 3 --> A_1 L_1 + e(147 -149) = 67.73876 eV 3 --> E L_3 + e(150 -150) = 68.87798 eV 1 --> A_1 L_1 + e(151 -153) = 69.10752 eV 3 --> A_1 L_1 + e(151 -153) = 69.10752 eV 3 --> E L_3 + e(154 -156) = 69.61908 eV 3 --> A_1 L_1 + e(154 -156) = 69.61908 eV 3 --> E L_3 + e(157 -159) = 71.04337 eV 3 --> A_1 L_1 + e(157 -159) = 71.04337 eV 3 --> E L_3 + e(160 -160) = 71.07249 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.08333, 0.08333, 0.08333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.92127 eV 1 --> A_1 L_1 + e( 2 - 2) = -3.51910 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.38092 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.38092 eV 3 --> E L_3 + e( 6 - 8) = -0.60385 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.60385 eV 3 --> E L_3 + e( 9 - 11) = 0.37916 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.37916 eV 3 --> E L_3 + e( 12 - 12) = 1.49196 eV 1 --> A_1 L_1 + e( 13 - 15) = 2.01681 eV 3 --> A_1 L_1 + e( 13 - 15) = 2.01681 eV 3 --> E L_3 + e( 16 - 18) = 6.52265 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.52265 eV 3 --> E L_3 + e( 19 - 21) = 7.24325 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.24325 eV 3 --> E L_3 + e( 22 - 24) = 9.93524 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.93524 eV 3 --> E L_3 + e( 25 - 27) = 10.23593 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.23593 eV 3 --> E L_3 + e( 28 - 29) = 10.70650 eV 2 --> E L_3 + e( 30 - 30) = 12.17384 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.07198 eV 2 --> E L_3 + e( 33 - 35) = 18.20928 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.20928 eV 3 --> E L_3 + e( 36 - 38) = 19.34542 eV 3 --> A_1 L_1 + e( 36 - 38) = 19.34542 eV 3 --> E L_3 + e( 39 - 40) = 19.44373 eV 2 --> E L_3 + e( 41 - 41) = 19.73620 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.51097 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.51097 eV 3 --> E L_3 + e( 45 - 46) = 21.88247 eV 2 --> E L_3 + e( 47 - 47) = 22.20442 eV 1 --> A_1 L_1 + e( 48 - 50) = 22.54162 eV 3 --> A_2 L_2 + e( 48 - 50) = 22.54162 eV 3 --> E L_3 + e( 51 - 53) = 22.93517 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.93517 eV 3 --> E L_3 + e( 54 - 54) = 26.87024 eV 1 --> A_1 L_1 + e( 55 - 57) = 29.01117 eV 3 --> A_1 L_1 + e( 55 - 57) = 29.01117 eV 3 --> E L_3 + e( 58 - 58) = 29.01250 eV 1 --> A_1 L_1 + e( 59 - 61) = 29.70969 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.70969 eV 3 --> E L_3 + e( 62 - 64) = 29.84308 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.84308 eV 3 --> E L_3 + e( 65 - 65) = 32.99268 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.57667 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.57667 eV 3 --> E L_3 + e( 69 - 69) = 34.86702 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.87234 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.87234 eV 3 --> E L_3 + e( 73 - 75) = 36.76986 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.76986 eV 3 --> E L_3 + e( 76 - 78) = 37.56688 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.56688 eV 3 --> E L_3 + e( 79 - 80) = 37.99239 eV 2 --> E L_3 + e( 81 - 81) = 38.07041 eV 1 --> A_1 L_1 + e( 82 - 83) = 38.40074 eV 2 --> E L_3 + e( 84 - 86) = 39.52840 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.52840 eV 3 --> E L_3 + e( 87 - 89) = 39.59748 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.59748 eV 3 --> E L_3 + e( 90 - 90) = 40.28507 eV 1 --> A_1 L_1 + e( 91 - 92) = 44.00043 eV 2 --> E L_3 + e( 93 - 95) = 44.62932 eV 3 --> A_2 L_2 + e( 93 - 95) = 44.62932 eV 3 --> E L_3 + e( 96 - 98) = 46.63490 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.63490 eV 3 --> E L_3 + e( 99 -101) = 47.98416 eV 3 --> A_2 L_2 + e( 99 -101) = 47.98416 eV 3 --> E L_3 + e(102 -103) = 49.32408 eV 2 --> E L_3 + e(104 -104) = 49.68627 eV 1 --> A_1 L_1 + e(105 -107) = 49.71948 eV 3 --> A_1 L_1 + e(105 -107) = 49.71948 eV 3 --> E L_3 + e(108 -110) = 50.95041 eV 3 --> A_2 L_2 + e(108 -110) = 50.95041 eV 3 --> E L_3 + e(111 -113) = 54.92418 eV 3 --> A_2 L_2 + e(111 -113) = 54.92418 eV 3 --> E L_3 + e(114 -116) = 57.48919 eV 3 --> A_1 L_1 + e(114 -116) = 57.48919 eV 3 --> E L_3 + e(117 -117) = 58.54496 eV 1 --> A_1 L_1 + e(118 -120) = 58.79714 eV 3 --> A_1 L_1 + e(118 -120) = 58.79714 eV 3 --> E L_3 + e(121 -121) = 59.99863 eV 1 --> A_1 L_1 + e(122 -124) = 60.26706 eV 3 --> A_2 L_2 + e(122 -124) = 60.26706 eV 3 --> E L_3 + e(125 -126) = 60.29650 eV 2 --> E L_3 + e(127 -129) = 62.12016 eV 3 --> A_1 L_1 + e(127 -129) = 62.12016 eV 3 --> E L_3 + e(130 -132) = 62.96909 eV 3 --> A_1 L_1 + e(130 -132) = 62.96909 eV 3 --> E L_3 + e(133 -134) = 62.99637 eV 2 --> E L_3 + e(135 -137) = 64.54701 eV 3 --> A_1 L_1 + e(135 -137) = 64.54701 eV 3 --> E L_3 + e(138 -140) = 64.70627 eV 3 --> A_2 L_2 + e(138 -140) = 64.70627 eV 3 --> E L_3 + e(141 -143) = 66.43975 eV 3 --> A_2 L_2 + e(141 -143) = 66.43975 eV 3 --> E L_3 + e(144 -146) = 66.48083 eV 3 --> A_1 L_1 + e(144 -146) = 66.48083 eV 3 --> E L_3 + e(147 -149) = 67.94772 eV 3 --> A_1 L_1 + e(147 -149) = 67.94772 eV 3 --> E L_3 + e(150 -150) = 68.47836 eV 1 --> A_1 L_1 + e(151 -153) = 69.53314 eV 3 --> A_1 L_1 + e(151 -153) = 69.53314 eV 3 --> E L_3 + e(154 -156) = 69.63173 eV 3 --> A_1 L_1 + e(154 -156) = 69.63173 eV 3 --> E L_3 + e(157 -159) = 71.00080 eV 3 --> A_2 L_2 + e(157 -159) = 71.00080 eV 3 --> E L_3 + e(160 -160) = 71.11604 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.09167, 0.09167, 0.09167 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.88092 eV 1 --> A_1 L_1 + e( 2 - 2) = -3.68324 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.38578 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.38578 eV 3 --> E L_3 + e( 6 - 8) = -0.70865 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.70865 eV 3 --> E L_3 + e( 9 - 11) = 0.45539 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.45539 eV 3 --> E L_3 + e( 12 - 12) = 1.72228 eV 1 --> A_1 L_1 + e( 13 - 15) = 2.15998 eV 3 --> A_1 L_1 + e( 13 - 15) = 2.15998 eV 3 --> E L_3 + e( 16 - 18) = 6.42511 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.42511 eV 3 --> E L_3 + e( 19 - 21) = 7.27855 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.27855 eV 3 --> E L_3 + e( 22 - 24) = 9.81132 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.81132 eV 3 --> E L_3 + e( 25 - 27) = 10.16825 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.16825 eV 3 --> E L_3 + e( 28 - 29) = 10.73212 eV 2 --> E L_3 + e( 30 - 30) = 11.95631 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.01760 eV 2 --> E L_3 + e( 33 - 35) = 18.24184 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.24184 eV 3 --> E L_3 + e( 36 - 37) = 19.52409 eV 2 --> E L_3 + e( 38 - 40) = 19.54188 eV 3 --> A_1 L_1 + e( 38 - 40) = 19.54188 eV 3 --> E L_3 + e( 41 - 41) = 19.85129 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.42909 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.42909 eV 3 --> E L_3 + e( 45 - 46) = 21.87520 eV 2 --> E L_3 + e( 47 - 47) = 22.19048 eV 1 --> A_1 L_1 + e( 48 - 50) = 22.66796 eV 3 --> A_2 L_2 + e( 48 - 50) = 22.66796 eV 3 --> E L_3 + e( 51 - 53) = 23.07142 eV 3 --> A_1 L_1 + e( 51 - 53) = 23.07142 eV 3 --> E L_3 + e( 54 - 54) = 26.90552 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.96191 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.96191 eV 3 --> E L_3 + e( 58 - 58) = 28.99013 eV 1 --> A_1 L_1 + e( 59 - 61) = 29.60232 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.60232 eV 3 --> E L_3 + e( 62 - 64) = 29.75955 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.75955 eV 3 --> E L_3 + e( 65 - 65) = 33.05437 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.44765 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.44765 eV 3 --> E L_3 + e( 69 - 69) = 34.80277 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.75063 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.75063 eV 3 --> E L_3 + e( 73 - 75) = 36.77863 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.77863 eV 3 --> E L_3 + e( 76 - 78) = 37.53785 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.53785 eV 3 --> E L_3 + e( 79 - 80) = 37.78542 eV 2 --> E L_3 + e( 81 - 81) = 38.14499 eV 1 --> A_1 L_1 + e( 82 - 83) = 38.23091 eV 2 --> E L_3 + e( 84 - 86) = 39.62819 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.62819 eV 3 --> E L_3 + e( 87 - 89) = 39.63166 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.63166 eV 3 --> E L_3 + e( 90 - 90) = 40.17233 eV 1 --> A_1 L_1 + e( 91 - 92) = 44.37422 eV 2 --> E L_3 + e( 93 - 95) = 44.42258 eV 3 --> A_2 L_2 + e( 93 - 95) = 44.42258 eV 3 --> E L_3 + e( 96 - 98) = 46.74311 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.74311 eV 3 --> E L_3 + e( 99 -101) = 48.04002 eV 3 --> A_2 L_2 + e( 99 -101) = 48.04002 eV 3 --> E L_3 + e(102 -103) = 49.61429 eV 2 --> E L_3 + e(104 -104) = 49.96905 eV 1 --> A_1 L_1 + e(105 -107) = 50.07306 eV 3 --> A_1 L_1 + e(105 -107) = 50.07306 eV 3 --> E L_3 + e(108 -110) = 50.91592 eV 3 --> A_2 L_2 + e(108 -110) = 50.91592 eV 3 --> E L_3 + e(111 -113) = 55.30211 eV 3 --> A_2 L_2 + e(111 -113) = 55.30211 eV 3 --> E L_3 + e(114 -116) = 57.04004 eV 3 --> A_1 L_1 + e(114 -116) = 57.04004 eV 3 --> E L_3 + e(117 -117) = 58.40033 eV 1 --> A_1 L_1 + e(118 -120) = 58.66937 eV 3 --> A_1 L_1 + e(118 -120) = 58.66937 eV 3 --> E L_3 + e(121 -121) = 59.86372 eV 1 --> A_1 L_1 + e(122 -124) = 60.11021 eV 3 --> A_2 L_2 + e(122 -124) = 60.11021 eV 3 --> E L_3 + e(125 -126) = 60.20433 eV 2 --> E L_3 + e(127 -129) = 62.05836 eV 3 --> A_1 L_1 + e(127 -129) = 62.05836 eV 3 --> E L_3 + e(130 -131) = 62.46892 eV 2 --> E L_3 + e(132 -134) = 63.00336 eV 3 --> A_1 L_1 + e(132 -134) = 63.00336 eV 3 --> E L_3 + e(135 -137) = 64.40311 eV 3 --> A_2 L_2 + e(135 -137) = 64.40311 eV 3 --> E L_3 + e(138 -140) = 64.52144 eV 3 --> A_1 L_1 + e(138 -140) = 64.52144 eV 3 --> E L_3 + e(141 -143) = 66.41872 eV 3 --> A_1 L_1 + e(141 -143) = 66.41872 eV 3 --> E L_3 + e(144 -146) = 66.83319 eV 3 --> A_2 L_2 + e(144 -146) = 66.83319 eV 3 --> E L_3 + e(147 -147) = 68.02801 eV 1 --> A_1 L_1 + e(148 -150) = 68.15184 eV 3 --> A_1 L_1 + e(148 -150) = 68.15184 eV 3 --> E L_3 + e(151 -153) = 69.43039 eV 3 --> A_1 L_1 + e(151 -153) = 69.43039 eV 3 --> E L_3 + e(154 -156) = 70.17235 eV 3 --> A_1 L_1 + e(154 -156) = 70.17235 eV 3 --> E L_3 + e(157 -159) = 70.89273 eV 3 --> A_2 L_2 + e(157 -159) = 70.89273 eV 3 --> E L_3 + e(160 -160) = 71.18266 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.10000, 0.10000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.83674 eV 1 --> A_1 L_1 + e( 2 - 2) = -3.84728 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.38963 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.38963 eV 3 --> E L_3 + e( 6 - 8) = -0.81036 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.81036 eV 3 --> E L_3 + e( 9 - 11) = 0.53716 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.53716 eV 3 --> E L_3 + e( 12 - 12) = 1.95865 eV 1 --> A_1 L_1 + e( 13 - 15) = 2.30106 eV 3 --> A_1 L_1 + e( 13 - 15) = 2.30106 eV 3 --> E L_3 + e( 16 - 18) = 6.32518 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.32518 eV 3 --> E L_3 + e( 19 - 21) = 7.31709 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.31709 eV 3 --> E L_3 + e( 22 - 24) = 9.67737 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.67737 eV 3 --> E L_3 + e( 25 - 27) = 10.09645 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.09645 eV 3 --> E L_3 + e( 28 - 29) = 10.76013 eV 2 --> E L_3 + e( 30 - 30) = 11.72531 eV 1 --> A_1 L_1 + e( 31 - 32) = 12.95357 eV 2 --> E L_3 + e( 33 - 35) = 18.27850 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.27850 eV 3 --> E L_3 + e( 36 - 37) = 19.60839 eV 2 --> E L_3 + e( 38 - 40) = 19.75131 eV 3 --> A_1 L_1 + e( 38 - 40) = 19.75131 eV 3 --> E L_3 + e( 41 - 41) = 19.96660 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.34212 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.34212 eV 3 --> E L_3 + e( 45 - 46) = 21.86646 eV 2 --> E L_3 + e( 47 - 47) = 22.17510 eV 1 --> A_1 L_1 + e( 48 - 50) = 22.80389 eV 3 --> A_2 L_2 + e( 48 - 50) = 22.80389 eV 3 --> E L_3 + e( 51 - 53) = 23.21848 eV 3 --> A_1 L_1 + e( 51 - 53) = 23.21848 eV 3 --> E L_3 + e( 54 - 54) = 26.94375 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.89912 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.89912 eV 3 --> E L_3 + e( 58 - 58) = 28.96497 eV 1 --> A_1 L_1 + e( 59 - 61) = 29.48578 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.48578 eV 3 --> E L_3 + e( 62 - 64) = 29.66762 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.66762 eV 3 --> E L_3 + e( 65 - 65) = 33.11939 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.31862 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.31862 eV 3 --> E L_3 + e( 69 - 69) = 34.73992 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.62562 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.62562 eV 3 --> E L_3 + e( 73 - 75) = 36.78766 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.78766 eV 3 --> E L_3 + e( 76 - 78) = 37.50723 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.50723 eV 3 --> E L_3 + e( 79 - 80) = 37.58773 eV 2 --> E L_3 + e( 81 - 82) = 38.05859 eV 2 --> E L_3 + e( 83 - 83) = 38.21842 eV 1 --> A_1 L_1 + e( 84 - 86) = 39.66945 eV 3 --> A_2 L_2 + e( 84 - 86) = 39.66945 eV 3 --> E L_3 + e( 87 - 89) = 39.75087 eV 3 --> A_1 L_1 + e( 87 - 89) = 39.75087 eV 3 --> E L_3 + e( 90 - 90) = 40.05815 eV 1 --> A_1 L_1 + e( 91 - 93) = 44.21321 eV 3 --> A_2 L_2 + e( 91 - 93) = 44.21321 eV 3 --> E L_3 + e( 94 - 95) = 44.75320 eV 2 --> E L_3 + e( 96 - 98) = 46.84595 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.84595 eV 3 --> E L_3 + e( 99 -101) = 48.10070 eV 3 --> A_2 L_2 + e( 99 -101) = 48.10070 eV 3 --> E L_3 + e(102 -103) = 49.91828 eV 2 --> E L_3 + e(104 -104) = 50.26918 eV 1 --> A_1 L_1 + e(105 -107) = 50.44179 eV 3 --> A_1 L_1 + e(105 -107) = 50.44179 eV 3 --> E L_3 + e(108 -110) = 50.88421 eV 3 --> A_2 L_2 + e(108 -110) = 50.88421 eV 3 --> E L_3 + e(111 -113) = 55.68416 eV 3 --> A_2 L_2 + e(111 -113) = 55.68416 eV 3 --> E L_3 + e(114 -116) = 56.61169 eV 3 --> A_1 L_1 + e(114 -116) = 56.61169 eV 3 --> E L_3 + e(117 -117) = 58.25543 eV 1 --> A_1 L_1 + e(118 -120) = 58.53229 eV 3 --> A_1 L_1 + e(118 -120) = 58.53229 eV 3 --> E L_3 + e(121 -121) = 59.72180 eV 1 --> A_1 L_1 + e(122 -124) = 59.97552 eV 3 --> A_2 L_2 + e(122 -124) = 59.97552 eV 3 --> E L_3 + e(125 -126) = 60.10165 eV 2 --> E L_3 + e(127 -128) = 61.93774 eV 2 --> E L_3 + e(129 -131) = 61.98097 eV 3 --> A_1 L_1 + e(129 -131) = 61.98097 eV 3 --> E L_3 + e(132 -134) = 63.04008 eV 3 --> A_1 L_1 + e(132 -134) = 63.04008 eV 3 --> E L_3 + e(135 -137) = 64.09916 eV 3 --> A_2 L_2 + e(135 -137) = 64.09916 eV 3 --> E L_3 + e(138 -140) = 64.50554 eV 3 --> A_1 L_1 + e(138 -140) = 64.50554 eV 3 --> E L_3 + e(141 -143) = 66.34873 eV 3 --> A_1 L_1 + e(141 -143) = 66.34873 eV 3 --> E L_3 + e(144 -146) = 67.23391 eV 3 --> A_2 L_2 + e(144 -146) = 67.23391 eV 3 --> E L_3 + e(147 -147) = 67.54005 eV 1 --> A_1 L_1 + e(148 -150) = 68.35344 eV 3 --> A_1 L_1 + e(148 -150) = 68.35344 eV 3 --> E L_3 + e(151 -153) = 69.31073 eV 3 --> A_1 L_1 + e(151 -153) = 69.31073 eV 3 --> E L_3 + e(154 -156) = 70.71998 eV 3 --> A_1 L_1 + e(154 -156) = 70.71998 eV 3 --> E L_3 + e(157 -159) = 70.75158 eV 3 --> A_2 L_2 + e(157 -159) = 70.75158 eV 3 --> E L_3 + e(160 -160) = 71.23776 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10833, 0.10833, 0.10833 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.78874 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.01053 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.39224 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.39224 eV 3 --> E L_3 + e( 6 - 8) = -0.90887 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.90887 eV 3 --> E L_3 + e( 9 - 11) = 0.62419 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.62419 eV 3 --> E L_3 + e( 12 - 12) = 2.20034 eV 1 --> A_1 L_1 + e( 13 - 15) = 2.43893 eV 3 --> A_1 L_1 + e( 13 - 15) = 2.43893 eV 3 --> E L_3 + e( 16 - 18) = 6.22534 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.22534 eV 3 --> E L_3 + e( 19 - 21) = 7.35884 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.35884 eV 3 --> E L_3 + e( 22 - 24) = 9.53586 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.53586 eV 3 --> E L_3 + e( 25 - 27) = 10.02073 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.02073 eV 3 --> E L_3 + e( 28 - 29) = 10.79053 eV 2 --> E L_3 + e( 30 - 30) = 11.48525 eV 1 --> A_1 L_1 + e( 31 - 32) = 12.88671 eV 2 --> E L_3 + e( 33 - 35) = 18.31918 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.31918 eV 3 --> E L_3 + e( 36 - 37) = 19.69647 eV 2 --> E L_3 + e( 38 - 40) = 19.97295 eV 3 --> A_1 L_1 + e( 38 - 40) = 19.97295 eV 3 --> E L_3 + e( 41 - 41) = 20.08185 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.25076 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.25076 eV 3 --> E L_3 + e( 45 - 46) = 21.85604 eV 2 --> E L_3 + e( 47 - 47) = 22.15821 eV 1 --> A_1 L_1 + e( 48 - 50) = 22.94885 eV 3 --> A_2 L_2 + e( 48 - 50) = 22.94885 eV 3 --> E L_3 + e( 51 - 53) = 23.37465 eV 3 --> A_1 L_1 + e( 51 - 53) = 23.37465 eV 3 --> E L_3 + e( 54 - 54) = 26.98516 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.82007 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.82007 eV 3 --> E L_3 + e( 58 - 58) = 28.93689 eV 1 --> A_1 L_1 + e( 59 - 61) = 29.36036 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.36036 eV 3 --> E L_3 + e( 62 - 64) = 29.56728 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.56728 eV 3 --> E L_3 + e( 65 - 65) = 33.18708 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.19223 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.19223 eV 3 --> E L_3 + e( 69 - 69) = 34.67921 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.49861 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.49861 eV 3 --> E L_3 + e( 73 - 75) = 36.79762 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.79762 eV 3 --> E L_3 + e( 76 - 77) = 37.39986 eV 2 --> E L_3 + e( 78 - 80) = 37.47414 eV 3 --> A_1 L_1 + e( 78 - 80) = 37.47414 eV 3 --> E L_3 + e( 81 - 82) = 37.88562 eV 2 --> E L_3 + e( 83 - 83) = 38.28973 eV 1 --> A_1 L_1 + e( 84 - 86) = 39.71087 eV 3 --> A_2 L_2 + e( 84 - 86) = 39.71087 eV 3 --> E L_3 + e( 87 - 89) = 39.89534 eV 3 --> A_1 L_1 + e( 87 - 89) = 39.89534 eV 3 --> E L_3 + e( 90 - 90) = 39.94493 eV 1 --> A_1 L_1 + e( 91 - 93) = 44.00303 eV 3 --> A_2 L_2 + e( 91 - 93) = 44.00303 eV 3 --> E L_3 + e( 94 - 95) = 45.13876 eV 2 --> E L_3 + e( 96 - 98) = 46.94015 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.94015 eV 3 --> E L_3 + e( 99 -101) = 48.16604 eV 3 --> A_2 L_2 + e( 99 -101) = 48.16604 eV 3 --> E L_3 + e(102 -103) = 50.23413 eV 2 --> E L_3 + e(104 -104) = 50.58539 eV 1 --> A_1 L_1 + e(105 -107) = 50.82287 eV 3 --> A_1 L_1 + e(105 -107) = 50.82287 eV 3 --> E L_3 + e(108 -110) = 50.85367 eV 3 --> A_2 L_2 + e(108 -110) = 50.85367 eV 3 --> E L_3 + e(111 -113) = 56.06659 eV 3 --> A_2 L_2 + e(111 -113) = 56.06659 eV 3 --> E L_3 + e(114 -116) = 56.20754 eV 3 --> A_1 L_1 + e(114 -116) = 56.20754 eV 3 --> E L_3 + e(117 -117) = 58.11238 eV 1 --> A_1 L_1 + e(118 -120) = 58.38648 eV 3 --> A_1 L_1 + e(118 -120) = 58.38648 eV 3 --> E L_3 + e(121 -121) = 59.57422 eV 1 --> A_1 L_1 + e(122 -124) = 59.86647 eV 3 --> A_2 L_2 + e(122 -124) = 59.86647 eV 3 --> E L_3 + e(125 -126) = 59.98809 eV 2 --> E L_3 + e(127 -128) = 61.40446 eV 2 --> E L_3 + e(129 -131) = 61.88643 eV 3 --> A_1 L_1 + e(129 -131) = 61.88643 eV 3 --> E L_3 + e(132 -134) = 63.08006 eV 3 --> A_1 L_1 + e(132 -134) = 63.08006 eV 3 --> E L_3 + e(135 -137) = 63.79561 eV 3 --> A_2 L_2 + e(135 -137) = 63.79561 eV 3 --> E L_3 + e(138 -140) = 64.50258 eV 3 --> A_1 L_1 + e(138 -140) = 64.50258 eV 3 --> E L_3 + e(141 -143) = 66.27407 eV 3 --> A_1 L_1 + e(141 -143) = 66.27407 eV 3 --> E L_3 + e(144 -144) = 67.02535 eV 1 --> A_1 L_1 + e(145 -147) = 67.64149 eV 3 --> A_2 L_2 + e(145 -147) = 67.64149 eV 3 --> E L_3 + e(148 -150) = 68.55385 eV 3 --> A_1 L_1 + e(148 -150) = 68.55385 eV 3 --> E L_3 + e(151 -153) = 69.17453 eV 3 --> A_1 L_1 + e(151 -153) = 69.17453 eV 3 --> E L_3 + e(154 -156) = 70.57968 eV 3 --> A_2 L_2 + e(154 -156) = 70.57968 eV 3 --> E L_3 + e(157 -159) = 71.26744 eV 3 --> A_1 L_1 + e(157 -159) = 71.26744 eV 3 --> E L_3 + e(160 -160) = 71.27940 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.11667, 0.11667, 0.11667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.73692 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.17246 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.39338 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.39338 eV 3 --> E L_3 + e( 6 - 8) = -1.00432 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.00432 eV 3 --> E L_3 + e( 9 - 11) = 0.71614 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.71614 eV 3 --> E L_3 + e( 12 - 12) = 2.44678 eV 1 --> A_1 L_1 + e( 13 - 15) = 2.57222 eV 3 --> A_1 L_1 + e( 13 - 15) = 2.57222 eV 3 --> E L_3 + e( 16 - 18) = 6.12635 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.12635 eV 3 --> E L_3 + e( 19 - 21) = 7.40376 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.40376 eV 3 --> E L_3 + e( 22 - 24) = 9.38752 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.38752 eV 3 --> E L_3 + e( 25 - 27) = 9.94152 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.94152 eV 3 --> E L_3 + e( 28 - 29) = 10.82329 eV 2 --> E L_3 + e( 30 - 30) = 11.23731 eV 1 --> A_1 L_1 + e( 31 - 32) = 12.81745 eV 2 --> E L_3 + e( 33 - 35) = 18.36355 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.36355 eV 3 --> E L_3 + e( 36 - 37) = 19.78768 eV 2 --> E L_3 + e( 38 - 38) = 20.19610 eV 1 --> A_1 L_1 + e( 39 - 41) = 20.20599 eV 3 --> A_1 L_1 + e( 39 - 41) = 20.20599 eV 3 --> E L_3 + e( 42 - 44) = 21.15568 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.15568 eV 3 --> E L_3 + e( 45 - 46) = 21.84375 eV 2 --> E L_3 + e( 47 - 47) = 22.13979 eV 1 --> A_1 L_1 + e( 48 - 50) = 23.10227 eV 3 --> A_2 L_2 + e( 48 - 50) = 23.10227 eV 3 --> E L_3 + e( 51 - 53) = 23.53912 eV 3 --> A_1 L_1 + e( 51 - 53) = 23.53912 eV 3 --> E L_3 + e( 54 - 54) = 27.02967 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.72303 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.72303 eV 3 --> E L_3 + e( 58 - 58) = 28.90581 eV 1 --> A_1 L_1 + e( 59 - 61) = 29.22639 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.22639 eV 3 --> E L_3 + e( 62 - 64) = 29.45850 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.45850 eV 3 --> E L_3 + e( 65 - 65) = 33.25673 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.07156 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.07156 eV 3 --> E L_3 + e( 69 - 69) = 34.62123 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.37060 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.37060 eV 3 --> E L_3 + e( 73 - 75) = 36.80734 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.80734 eV 3 --> E L_3 + e( 76 - 77) = 37.22212 eV 2 --> E L_3 + e( 78 - 80) = 37.43989 eV 3 --> A_1 L_1 + e( 78 - 80) = 37.43989 eV 3 --> E L_3 + e( 81 - 82) = 37.71367 eV 2 --> E L_3 + e( 83 - 83) = 38.35811 eV 1 --> A_1 L_1 + e( 84 - 86) = 39.75602 eV 3 --> A_2 L_2 + e( 84 - 86) = 39.75602 eV 3 --> E L_3 + e( 87 - 87) = 39.83398 eV 1 --> A_1 L_1 + e( 88 - 90) = 40.06008 eV 3 --> A_1 L_1 + e( 88 - 90) = 40.06008 eV 3 --> E L_3 + e( 91 - 93) = 43.79353 eV 3 --> A_2 L_2 + e( 91 - 93) = 43.79353 eV 3 --> E L_3 + e( 94 - 95) = 45.53075 eV 2 --> E L_3 + e( 96 - 98) = 47.01955 eV 3 --> A_1 L_1 + e( 96 - 98) = 47.01955 eV 3 --> E L_3 + e( 99 -101) = 48.23589 eV 3 --> A_2 L_2 + e( 99 -101) = 48.23589 eV 3 --> E L_3 + e(102 -103) = 50.56005 eV 2 --> E L_3 + e(104 -106) = 50.82282 eV 3 --> A_2 L_2 + e(104 -106) = 50.82282 eV 3 --> E L_3 + e(107 -107) = 50.91656 eV 1 --> A_1 L_1 + e(108 -110) = 51.21405 eV 3 --> A_1 L_1 + e(108 -110) = 51.21405 eV 3 --> E L_3 + e(111 -113) = 55.83130 eV 3 --> A_1 L_1 + e(111 -113) = 55.83130 eV 3 --> E L_3 + e(114 -116) = 56.44454 eV 3 --> A_2 L_2 + e(114 -116) = 56.44454 eV 3 --> E L_3 + e(117 -117) = 57.97313 eV 1 --> A_1 L_1 + e(118 -120) = 58.23259 eV 3 --> A_1 L_1 + e(118 -120) = 58.23259 eV 3 --> E L_3 + e(121 -121) = 59.42227 eV 1 --> A_1 L_1 + e(122 -124) = 59.78766 eV 3 --> A_2 L_2 + e(122 -124) = 59.78766 eV 3 --> E L_3 + e(125 -126) = 59.86324 eV 2 --> E L_3 + e(127 -128) = 60.87034 eV 2 --> E L_3 + e(129 -131) = 61.77338 eV 3 --> A_1 L_1 + e(129 -131) = 61.77338 eV 3 --> E L_3 + e(132 -134) = 63.12384 eV 3 --> A_1 L_1 + e(132 -134) = 63.12384 eV 3 --> E L_3 + e(135 -137) = 63.49375 eV 3 --> A_2 L_2 + e(135 -137) = 63.49375 eV 3 --> E L_3 + e(138 -140) = 64.51338 eV 3 --> A_1 L_1 + e(138 -140) = 64.51338 eV 3 --> E L_3 + e(141 -143) = 66.19493 eV 3 --> A_1 L_1 + e(141 -143) = 66.19493 eV 3 --> E L_3 + e(144 -144) = 66.49230 eV 1 --> A_1 L_1 + e(145 -147) = 68.05555 eV 3 --> A_2 L_2 + e(145 -147) = 68.05555 eV 3 --> E L_3 + e(148 -150) = 68.75347 eV 3 --> A_1 L_1 + e(148 -150) = 68.75347 eV 3 --> E L_3 + e(151 -153) = 69.02306 eV 3 --> A_1 L_1 + e(151 -153) = 69.02306 eV 3 --> E L_3 + e(154 -156) = 70.37931 eV 3 --> A_2 L_2 + e(154 -156) = 70.37931 eV 3 --> E L_3 + e(157 -159) = 71.30800 eV 3 --> A_1 L_1 + e(157 -159) = 71.30800 eV 3 --> E L_3 + e(160 -160) = 71.50611 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12500, 0.12500, 0.12500 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.68176 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.33266 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.39284 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.39284 eV 3 --> E L_3 + e( 6 - 8) = -1.09661 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.09661 eV 3 --> E L_3 + e( 9 - 11) = 0.81273 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.81273 eV 3 --> E L_3 + e( 12 - 12) = 2.69750 eV 1 --> A_1 L_1 + e( 13 - 15) = 2.69892 eV 3 --> A_1 L_1 + e( 13 - 15) = 2.69892 eV 3 --> E L_3 + e( 16 - 18) = 6.03120 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.03120 eV 3 --> E L_3 + e( 19 - 21) = 7.45094 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.45094 eV 3 --> E L_3 + e( 22 - 24) = 9.23309 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.23309 eV 3 --> E L_3 + e( 25 - 27) = 9.85926 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.85926 eV 3 --> E L_3 + e( 28 - 29) = 10.85841 eV 2 --> E L_3 + e( 30 - 30) = 10.98185 eV 1 --> A_1 L_1 + e( 31 - 32) = 12.74612 eV 2 --> E L_3 + e( 33 - 35) = 18.41143 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.41143 eV 3 --> E L_3 + e( 36 - 37) = 19.88005 eV 2 --> E L_3 + e( 38 - 38) = 20.30550 eV 1 --> A_1 L_1 + e( 39 - 41) = 20.44949 eV 3 --> A_1 L_1 + e( 39 - 41) = 20.44949 eV 3 --> E L_3 + e( 42 - 44) = 21.05750 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.05750 eV 3 --> E L_3 + e( 45 - 46) = 21.82936 eV 2 --> E L_3 + e( 47 - 47) = 22.11977 eV 1 --> A_1 L_1 + e( 48 - 50) = 23.26359 eV 3 --> A_2 L_2 + e( 48 - 50) = 23.26359 eV 3 --> E L_3 + e( 51 - 53) = 23.71114 eV 3 --> A_1 L_1 + e( 51 - 53) = 23.71114 eV 3 --> E L_3 + e( 54 - 54) = 27.07719 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.60663 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.60663 eV 3 --> E L_3 + e( 58 - 58) = 28.87163 eV 1 --> A_1 L_1 + e( 59 - 61) = 29.08418 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.08418 eV 3 --> E L_3 + e( 62 - 64) = 29.34116 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.34116 eV 3 --> E L_3 + e( 65 - 65) = 33.32459 eV 1 --> A_1 L_1 + e( 66 - 68) = 33.95938 eV 3 --> A_1 L_1 + e( 66 - 68) = 33.95938 eV 3 --> E L_3 + e( 69 - 69) = 34.56646 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.24027 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.24027 eV 3 --> E L_3 + e( 73 - 75) = 36.81745 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.81745 eV 3 --> E L_3 + e( 76 - 77) = 37.05478 eV 2 --> E L_3 + e( 78 - 80) = 37.40549 eV 3 --> A_1 L_1 + e( 78 - 80) = 37.40549 eV 3 --> E L_3 + e( 81 - 82) = 37.54422 eV 2 --> E L_3 + e( 83 - 83) = 38.42286 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.72601 eV 1 --> A_1 L_1 + e( 85 - 87) = 39.80498 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.80498 eV 3 --> E L_3 + e( 88 - 90) = 40.24360 eV 3 --> A_1 L_1 + e( 88 - 90) = 40.24360 eV 3 --> E L_3 + e( 91 - 93) = 43.58534 eV 3 --> A_2 L_2 + e( 91 - 93) = 43.58534 eV 3 --> E L_3 + e( 94 - 95) = 45.92901 eV 2 --> E L_3 + e( 96 - 98) = 47.08008 eV 3 --> A_1 L_1 + e( 96 - 98) = 47.08008 eV 3 --> E L_3 + e( 99 -101) = 48.31005 eV 3 --> A_2 L_2 + e( 99 -101) = 48.31005 eV 3 --> E L_3 + e(102 -104) = 50.79028 eV 3 --> A_2 L_2 + e(102 -104) = 50.79028 eV 3 --> E L_3 + e(105 -106) = 50.89442 eV 2 --> E L_3 + e(107 -107) = 51.26164 eV 1 --> A_1 L_1 + e(108 -110) = 51.61326 eV 3 --> A_1 L_1 + e(108 -110) = 51.61326 eV 3 --> E L_3 + e(111 -113) = 55.48692 eV 3 --> A_1 L_1 + e(111 -113) = 55.48692 eV 3 --> E L_3 + e(114 -116) = 56.81108 eV 3 --> A_2 L_2 + e(114 -116) = 56.81108 eV 3 --> E L_3 + e(117 -117) = 57.83945 eV 1 --> A_1 L_1 + e(118 -120) = 58.07129 eV 3 --> A_1 L_1 + e(118 -120) = 58.07129 eV 3 --> E L_3 + e(121 -121) = 59.25388 eV 1 --> A_1 L_1 + e(122 -123) = 59.72181 eV 2 --> E L_3 + e(124 -126) = 59.74513 eV 3 --> A_2 L_2 + e(124 -126) = 59.74513 eV 3 --> E L_3 + e(127 -128) = 60.33640 eV 2 --> E L_3 + e(129 -131) = 61.64153 eV 3 --> A_1 L_1 + e(129 -131) = 61.64153 eV 3 --> E L_3 + e(132 -134) = 63.17170 eV 3 --> A_1 L_1 + e(132 -134) = 63.17170 eV 3 --> E L_3 + e(135 -137) = 63.19464 eV 3 --> A_2 L_2 + e(135 -137) = 63.19464 eV 3 --> E L_3 + e(138 -140) = 64.53844 eV 3 --> A_1 L_1 + e(138 -140) = 64.53844 eV 3 --> E L_3 + e(141 -141) = 65.94712 eV 1 --> A_1 L_1 + e(142 -144) = 66.11145 eV 3 --> A_1 L_1 + e(142 -144) = 66.11145 eV 3 --> E L_3 + e(145 -147) = 68.47533 eV 3 --> A_2 L_2 + e(145 -147) = 68.47533 eV 3 --> E L_3 + e(148 -150) = 68.85821 eV 3 --> A_1 L_1 + e(148 -150) = 68.85821 eV 3 --> E L_3 + e(151 -153) = 68.95240 eV 3 --> A_1 L_1 + e(151 -153) = 68.95240 eV 3 --> E L_3 + e(154 -156) = 70.15240 eV 3 --> A_2 L_2 + e(154 -156) = 70.15240 eV 3 --> E L_3 + e(157 -159) = 71.32680 eV 3 --> A_1 L_1 + e(157 -159) = 71.32680 eV 3 --> E L_3 + e(160 -160) = 71.53810 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13333, 0.13333, 0.13333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.62237 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.49081 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.39043 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.39043 eV 3 --> E L_3 + e( 6 - 8) = -1.18559 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.18559 eV 3 --> E L_3 + e( 9 - 11) = 0.91364 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.91364 eV 3 --> E L_3 + e( 12 - 14) = 2.81747 eV 3 --> A_1 L_1 + e( 12 - 14) = 2.81747 eV 3 --> E L_3 + e( 15 - 15) = 2.95036 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.94280 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.94280 eV 3 --> E L_3 + e( 19 - 21) = 7.50252 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.50252 eV 3 --> E L_3 + e( 22 - 24) = 9.07325 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.07325 eV 3 --> E L_3 + e( 25 - 27) = 9.77436 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.77436 eV 3 --> E L_3 + e( 28 - 28) = 10.72117 eV 1 --> A_1 L_1 + e( 29 - 30) = 10.89677 eV 2 --> E L_3 + e( 31 - 32) = 12.67329 eV 2 --> E L_3 + e( 33 - 35) = 18.46305 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.46305 eV 3 --> E L_3 + e( 36 - 37) = 19.97566 eV 2 --> E L_3 + e( 38 - 38) = 20.41567 eV 1 --> A_1 L_1 + e( 39 - 41) = 20.70311 eV 3 --> A_1 L_1 + e( 39 - 41) = 20.70311 eV 3 --> E L_3 + e( 42 - 44) = 20.95679 eV 3 --> A_1 L_1 + e( 42 - 44) = 20.95679 eV 3 --> E L_3 + e( 45 - 46) = 21.81283 eV 2 --> E L_3 + e( 47 - 47) = 22.09811 eV 1 --> A_1 L_1 + e( 48 - 50) = 23.43225 eV 3 --> A_2 L_2 + e( 48 - 50) = 23.43225 eV 3 --> E L_3 + e( 51 - 53) = 23.88997 eV 3 --> A_1 L_1 + e( 51 - 53) = 23.88997 eV 3 --> E L_3 + e( 54 - 54) = 27.12763 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.46993 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.46993 eV 3 --> E L_3 + e( 58 - 58) = 28.83575 eV 1 --> A_1 L_1 + e( 59 - 61) = 28.93411 eV 3 --> A_2 L_2 + e( 59 - 61) = 28.93411 eV 3 --> E L_3 + e( 62 - 64) = 29.21914 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.21914 eV 3 --> E L_3 + e( 65 - 65) = 33.39562 eV 1 --> A_1 L_1 + e( 66 - 68) = 33.85804 eV 3 --> A_1 L_1 + e( 66 - 68) = 33.85804 eV 3 --> E L_3 + e( 69 - 69) = 34.51363 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.11383 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.11383 eV 3 --> E L_3 + e( 73 - 75) = 36.82819 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.82819 eV 3 --> E L_3 + e( 76 - 77) = 36.89815 eV 2 --> E L_3 + e( 78 - 80) = 37.37167 eV 3 --> A_1 L_1 + e( 78 - 80) = 37.37167 eV 3 --> E L_3 + e( 81 - 82) = 37.37868 eV 2 --> E L_3 + e( 83 - 83) = 38.48364 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.62284 eV 1 --> A_1 L_1 + e( 85 - 87) = 39.85785 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.85785 eV 3 --> E L_3 + e( 88 - 90) = 40.44450 eV 3 --> A_1 L_1 + e( 88 - 90) = 40.44450 eV 3 --> E L_3 + e( 91 - 93) = 43.38101 eV 3 --> A_2 L_2 + e( 91 - 93) = 43.38101 eV 3 --> E L_3 + e( 94 - 95) = 46.33343 eV 2 --> E L_3 + e( 96 - 98) = 47.11802 eV 3 --> A_1 L_1 + e( 96 - 98) = 47.11802 eV 3 --> E L_3 + e( 99 -101) = 48.38834 eV 3 --> A_2 L_2 + e( 99 -101) = 48.38834 eV 3 --> E L_3 + e(102 -104) = 50.75521 eV 3 --> A_2 L_2 + e(102 -104) = 50.75521 eV 3 --> E L_3 + e(105 -106) = 51.23568 eV 2 --> E L_3 + e(107 -107) = 51.61980 eV 1 --> A_1 L_1 + e(108 -110) = 52.01858 eV 3 --> A_1 L_1 + e(108 -110) = 52.01858 eV 3 --> E L_3 + e(111 -113) = 55.17860 eV 3 --> A_1 L_1 + e(111 -113) = 55.17860 eV 3 --> E L_3 + e(114 -116) = 57.15855 eV 3 --> A_2 L_2 + e(114 -116) = 57.15855 eV 3 --> E L_3 + e(117 -117) = 57.71135 eV 1 --> A_1 L_1 + e(118 -120) = 57.90327 eV 3 --> A_1 L_1 + e(118 -120) = 57.90327 eV 3 --> E L_3 + e(121 -121) = 59.09750 eV 1 --> A_1 L_1 + e(122 -123) = 59.57326 eV 2 --> E L_3 + e(124 -126) = 59.74791 eV 3 --> A_2 L_2 + e(124 -126) = 59.74791 eV 3 --> E L_3 + e(127 -128) = 59.80434 eV 2 --> E L_3 + e(129 -131) = 61.49138 eV 3 --> A_1 L_1 + e(129 -131) = 61.49138 eV 3 --> E L_3 + e(132 -134) = 62.89921 eV 3 --> A_2 L_2 + e(132 -134) = 62.89921 eV 3 --> E L_3 + e(135 -137) = 63.22501 eV 3 --> A_1 L_1 + e(135 -137) = 63.22501 eV 3 --> E L_3 + e(138 -140) = 64.57749 eV 3 --> A_1 L_1 + e(138 -140) = 64.57749 eV 3 --> E L_3 + e(141 -141) = 65.39340 eV 1 --> A_1 L_1 + e(142 -144) = 66.02380 eV 3 --> A_1 L_1 + e(142 -144) = 66.02380 eV 3 --> E L_3 + e(145 -147) = 68.68229 eV 3 --> A_1 L_1 + e(145 -147) = 68.68229 eV 3 --> E L_3 + e(148 -150) = 68.90164 eV 3 --> A_2 L_2 + e(148 -150) = 68.90164 eV 3 --> E L_3 + e(151 -153) = 69.15119 eV 3 --> A_1 L_1 + e(151 -153) = 69.15119 eV 3 --> E L_3 + e(154 -156) = 69.90064 eV 3 --> A_2 L_2 + e(154 -156) = 69.90064 eV 3 --> E L_3 + e(157 -159) = 71.34026 eV 3 --> A_1 L_1 + e(157 -159) = 71.34026 eV 3 --> E L_3 + e(160 -160) = 71.57228 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14167, 0.14167, 0.14167 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.55919 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.64664 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.38599 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.38599 eV 3 --> E L_3 + e( 6 - 8) = -1.27146 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.27146 eV 3 --> E L_3 + e( 9 - 11) = 1.01859 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.01859 eV 3 --> E L_3 + e( 12 - 14) = 2.92496 eV 3 --> A_1 L_1 + e( 12 - 14) = 2.92496 eV 3 --> E L_3 + e( 15 - 15) = 3.20848 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.86418 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.86418 eV 3 --> E L_3 + e( 19 - 21) = 7.55663 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.55663 eV 3 --> E L_3 + e( 22 - 24) = 8.90869 eV 3 --> A_1 L_1 + e( 22 - 24) = 8.90869 eV 3 --> E L_3 + e( 25 - 27) = 9.68722 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.68722 eV 3 --> E L_3 + e( 28 - 28) = 10.45543 eV 1 --> A_1 L_1 + e( 29 - 30) = 10.93651 eV 2 --> E L_3 + e( 31 - 32) = 12.59923 eV 2 --> E L_3 + e( 33 - 35) = 18.51817 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.51817 eV 3 --> E L_3 + e( 36 - 37) = 20.07257 eV 2 --> E L_3 + e( 38 - 38) = 20.52294 eV 1 --> A_1 L_1 + e( 39 - 41) = 20.85409 eV 3 --> A_1 L_1 + e( 39 - 41) = 20.85409 eV 3 --> E L_3 + e( 42 - 44) = 20.96572 eV 3 --> A_1 L_1 + e( 42 - 44) = 20.96572 eV 3 --> E L_3 + e( 45 - 46) = 21.79357 eV 2 --> E L_3 + e( 47 - 47) = 22.07472 eV 1 --> A_1 L_1 + e( 48 - 50) = 23.60768 eV 3 --> A_2 L_2 + e( 48 - 50) = 23.60768 eV 3 --> E L_3 + e( 51 - 53) = 24.07489 eV 3 --> A_1 L_1 + e( 51 - 53) = 24.07489 eV 3 --> E L_3 + e( 54 - 54) = 27.18085 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.31253 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.31253 eV 3 --> E L_3 + e( 58 - 60) = 28.77656 eV 3 --> A_2 L_2 + e( 58 - 60) = 28.77656 eV 3 --> E L_3 + e( 61 - 61) = 28.79523 eV 1 --> A_1 L_1 + e( 62 - 64) = 29.08541 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.08541 eV 3 --> E L_3 + e( 65 - 65) = 33.46633 eV 1 --> A_1 L_1 + e( 66 - 68) = 33.76929 eV 3 --> A_1 L_1 + e( 66 - 68) = 33.76929 eV 3 --> E L_3 + e( 69 - 69) = 34.46620 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.98884 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.98884 eV 3 --> E L_3 + e( 73 - 74) = 36.75250 eV 2 --> E L_3 + e( 75 - 77) = 36.83916 eV 3 --> A_1 L_1 + e( 75 - 77) = 36.83916 eV 3 --> E L_3 + e( 78 - 79) = 37.21811 eV 2 --> E L_3 + e( 80 - 82) = 37.33889 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.33889 eV 3 --> E L_3 + e( 83 - 83) = 38.53942 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.52502 eV 1 --> A_1 L_1 + e( 85 - 87) = 39.91473 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.91473 eV 3 --> E L_3 + e( 88 - 90) = 40.66150 eV 3 --> A_1 L_1 + e( 88 - 90) = 40.66150 eV 3 --> E L_3 + e( 91 - 93) = 43.18010 eV 3 --> A_2 L_2 + e( 91 - 93) = 43.18010 eV 3 --> E L_3 + e( 94 - 95) = 46.74389 eV 2 --> E L_3 + e( 96 - 98) = 47.12714 eV 3 --> A_1 L_1 + e( 96 - 98) = 47.12714 eV 3 --> E L_3 + e( 99 -101) = 48.47054 eV 3 --> A_2 L_2 + e( 99 -101) = 48.47054 eV 3 --> E L_3 + e(102 -104) = 50.71644 eV 3 --> A_2 L_2 + e(102 -104) = 50.71644 eV 3 --> E L_3 + e(105 -106) = 51.58245 eV 2 --> E L_3 + e(107 -107) = 51.99020 eV 1 --> A_1 L_1 + e(108 -110) = 52.42820 eV 3 --> A_1 L_1 + e(108 -110) = 52.42820 eV 3 --> E L_3 + e(111 -113) = 54.91034 eV 3 --> A_1 L_1 + e(111 -113) = 54.91034 eV 3 --> E L_3 + e(114 -116) = 57.47515 eV 3 --> A_2 L_2 + e(114 -116) = 57.47515 eV 3 --> E L_3 + e(117 -117) = 57.59320 eV 1 --> A_1 L_1 + e(118 -120) = 57.72931 eV 3 --> A_1 L_1 + e(118 -120) = 57.72931 eV 3 --> E L_3 + e(121 -121) = 58.94069 eV 1 --> A_1 L_1 + e(122 -123) = 59.27313 eV 2 --> E L_3 + e(124 -125) = 59.41239 eV 2 --> E L_3 + e(126 -128) = 59.80612 eV 3 --> A_2 L_2 + e(126 -128) = 59.80612 eV 3 --> E L_3 + e(129 -131) = 61.32286 eV 3 --> A_1 L_1 + e(129 -131) = 61.32286 eV 3 --> E L_3 + e(132 -134) = 62.60824 eV 3 --> A_2 L_2 + e(132 -134) = 62.60824 eV 3 --> E L_3 + e(135 -137) = 63.28369 eV 3 --> A_1 L_1 + e(135 -137) = 63.28369 eV 3 --> E L_3 + e(138 -140) = 64.62942 eV 3 --> A_1 L_1 + e(138 -140) = 64.62942 eV 3 --> E L_3 + e(141 -141) = 64.83668 eV 1 --> A_1 L_1 + e(142 -144) = 65.93213 eV 3 --> A_1 L_1 + e(142 -144) = 65.93213 eV 3 --> E L_3 + e(145 -147) = 68.49777 eV 3 --> A_1 L_1 + e(145 -147) = 68.49777 eV 3 --> E L_3 + e(148 -150) = 69.33308 eV 3 --> A_2 L_2 + e(148 -150) = 69.33308 eV 3 --> E L_3 + e(151 -153) = 69.34882 eV 3 --> A_1 L_1 + e(151 -153) = 69.34882 eV 3 --> E L_3 + e(154 -156) = 69.62555 eV 3 --> A_2 L_2 + e(154 -156) = 69.62555 eV 3 --> E L_3 + e(157 -159) = 71.35251 eV 3 --> A_1 L_1 + e(157 -159) = 71.35251 eV 3 --> E L_3 + e(160 -160) = 71.60974 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.15000, 0.15000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.49216 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.79994 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.37935 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.37935 eV 3 --> E L_3 + e( 6 - 8) = -1.35377 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.35377 eV 3 --> E L_3 + e( 9 - 11) = 1.12726 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.12726 eV 3 --> E L_3 + e( 12 - 14) = 3.01844 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.01844 eV 3 --> E L_3 + e( 15 - 15) = 3.46990 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.79946 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.79946 eV 3 --> E L_3 + e( 19 - 21) = 7.61370 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.61370 eV 3 --> E L_3 + e( 22 - 24) = 8.74008 eV 3 --> A_1 L_1 + e( 22 - 24) = 8.74008 eV 3 --> E L_3 + e( 25 - 27) = 9.59824 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.59824 eV 3 --> E L_3 + e( 28 - 28) = 10.18552 eV 1 --> A_1 L_1 + e( 29 - 30) = 10.97853 eV 2 --> E L_3 + e( 31 - 32) = 12.52641 eV 2 --> E L_3 + e( 33 - 35) = 18.57718 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.57718 eV 3 --> E L_3 + e( 36 - 37) = 20.17073 eV 2 --> E L_3 + e( 38 - 38) = 20.62980 eV 1 --> A_1 L_1 + e( 39 - 41) = 20.74989 eV 3 --> A_1 L_1 + e( 39 - 41) = 20.74989 eV 3 --> E L_3 + e( 42 - 44) = 21.23674 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.23674 eV 3 --> E L_3 + e( 45 - 46) = 21.77153 eV 2 --> E L_3 + e( 47 - 47) = 22.04953 eV 1 --> A_1 L_1 + e( 48 - 50) = 23.78932 eV 3 --> A_2 L_2 + e( 48 - 50) = 23.78932 eV 3 --> E L_3 + e( 51 - 53) = 24.26522 eV 3 --> A_1 L_1 + e( 51 - 53) = 24.26522 eV 3 --> E L_3 + e( 54 - 54) = 27.23675 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.13461 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.13461 eV 3 --> E L_3 + e( 58 - 60) = 28.61447 eV 3 --> A_2 L_2 + e( 58 - 60) = 28.61447 eV 3 --> E L_3 + e( 61 - 61) = 28.75153 eV 1 --> A_1 L_1 + e( 62 - 64) = 28.94385 eV 3 --> A_1 L_1 + e( 62 - 64) = 28.94385 eV 3 --> E L_3 + e( 65 - 65) = 33.53616 eV 1 --> A_1 L_1 + e( 66 - 68) = 33.69428 eV 3 --> A_1 L_1 + e( 66 - 68) = 33.69428 eV 3 --> E L_3 + e( 69 - 69) = 34.42261 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.86648 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.86648 eV 3 --> E L_3 + e( 73 - 74) = 36.61818 eV 2 --> E L_3 + e( 75 - 77) = 36.85449 eV 3 --> A_1 L_1 + e( 75 - 77) = 36.85449 eV 3 --> E L_3 + e( 78 - 79) = 37.06367 eV 2 --> E L_3 + e( 80 - 82) = 37.30742 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.30742 eV 3 --> E L_3 + e( 83 - 83) = 38.59023 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.43329 eV 1 --> A_1 L_1 + e( 85 - 87) = 39.97574 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.97574 eV 3 --> E L_3 + e( 88 - 90) = 40.89343 eV 3 --> A_1 L_1 + e( 88 - 90) = 40.89343 eV 3 --> E L_3 + e( 91 - 93) = 42.98388 eV 3 --> A_2 L_2 + e( 91 - 93) = 42.98388 eV 3 --> E L_3 + e( 94 - 96) = 47.10463 eV 3 --> A_1 L_1 + e( 94 - 96) = 47.10463 eV 3 --> E L_3 + e( 97 - 98) = 47.16087 eV 2 --> E L_3 + e( 99 -101) = 48.55640 eV 3 --> A_2 L_2 + e( 99 -101) = 48.55640 eV 3 --> E L_3 + e(102 -104) = 50.67345 eV 3 --> A_2 L_2 + e(102 -104) = 50.67345 eV 3 --> E L_3 + e(105 -106) = 51.93329 eV 2 --> E L_3 + e(107 -107) = 52.37213 eV 1 --> A_1 L_1 + e(108 -110) = 52.84033 eV 3 --> A_1 L_1 + e(108 -110) = 52.84033 eV 3 --> E L_3 + e(111 -113) = 54.68603 eV 3 --> A_1 L_1 + e(111 -113) = 54.68603 eV 3 --> E L_3 + e(114 -114) = 57.48482 eV 1 --> A_1 L_1 + e(115 -117) = 57.55028 eV 3 --> A_1 L_1 + e(115 -117) = 57.55028 eV 3 --> E L_3 + e(118 -120) = 57.75034 eV 3 --> A_2 L_2 + e(118 -120) = 57.75034 eV 3 --> E L_3 + e(121 -122) = 58.74434 eV 2 --> E L_3 + e(123 -123) = 58.78872 eV 1 --> A_1 L_1 + e(124 -125) = 59.24326 eV 2 --> E L_3 + e(126 -128) = 59.93063 eV 3 --> A_2 L_2 + e(126 -128) = 59.93063 eV 3 --> E L_3 + e(129 -131) = 61.13689 eV 3 --> A_1 L_1 + e(129 -131) = 61.13689 eV 3 --> E L_3 + e(132 -134) = 62.32245 eV 3 --> A_2 L_2 + e(132 -134) = 62.32245 eV 3 --> E L_3 + e(135 -137) = 63.34815 eV 3 --> A_1 L_1 + e(135 -137) = 63.34815 eV 3 --> E L_3 + e(138 -138) = 64.27845 eV 1 --> A_1 L_1 + e(139 -141) = 64.69359 eV 3 --> A_1 L_1 + e(139 -141) = 64.69359 eV 3 --> E L_3 + e(142 -144) = 65.83661 eV 3 --> A_1 L_1 + e(142 -144) = 65.83661 eV 3 --> E L_3 + e(145 -147) = 68.30706 eV 3 --> A_1 L_1 + e(145 -147) = 68.30706 eV 3 --> E L_3 + e(148 -150) = 69.32858 eV 3 --> A_2 L_2 + e(148 -150) = 69.32858 eV 3 --> E L_3 + e(151 -153) = 69.54604 eV 3 --> A_1 L_1 + e(151 -153) = 69.54604 eV 3 --> E L_3 + e(154 -156) = 69.77014 eV 3 --> A_2 L_2 + e(154 -156) = 69.77014 eV 3 --> E L_3 + e(157 -159) = 71.36652 eV 3 --> A_1 L_1 + e(157 -159) = 71.36652 eV 3 --> E L_3 + e(160 -160) = 71.65133 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15833, 0.15833, 0.15833 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.42142 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.95054 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.37056 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.37056 eV 3 --> E L_3 + e( 6 - 8) = -1.43322 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.43322 eV 3 --> E L_3 + e( 9 - 11) = 1.23933 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.23933 eV 3 --> E L_3 + e( 12 - 14) = 3.09450 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.09450 eV 3 --> E L_3 + e( 15 - 15) = 3.73437 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.75175 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.75175 eV 3 --> E L_3 + e( 19 - 21) = 7.67379 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.67379 eV 3 --> E L_3 + e( 22 - 24) = 8.56804 eV 3 --> A_1 L_1 + e( 22 - 24) = 8.56804 eV 3 --> E L_3 + e( 25 - 27) = 9.50759 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.50759 eV 3 --> E L_3 + e( 28 - 28) = 9.91174 eV 1 --> A_1 L_1 + e( 29 - 30) = 11.02281 eV 2 --> E L_3 + e( 31 - 32) = 12.45085 eV 2 --> E L_3 + e( 33 - 35) = 18.63898 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.63898 eV 3 --> E L_3 + e( 36 - 37) = 20.26856 eV 2 --> E L_3 + e( 38 - 40) = 20.64389 eV 3 --> A_1 L_1 + e( 38 - 40) = 20.64389 eV 3 --> E L_3 + e( 41 - 41) = 20.73013 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.51516 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.51516 eV 3 --> E L_3 + e( 45 - 46) = 21.74649 eV 2 --> E L_3 + e( 47 - 47) = 22.02248 eV 1 --> A_1 L_1 + e( 48 - 50) = 23.97610 eV 3 --> A_2 L_2 + e( 48 - 50) = 23.97610 eV 3 --> E L_3 + e( 51 - 53) = 24.45944 eV 3 --> A_1 L_1 + e( 51 - 53) = 24.45944 eV 3 --> E L_3 + e( 54 - 54) = 27.29513 eV 1 --> A_1 L_1 + e( 55 - 57) = 27.93637 eV 3 --> A_1 L_1 + e( 55 - 57) = 27.93637 eV 3 --> E L_3 + e( 58 - 60) = 28.44340 eV 3 --> A_2 L_2 + e( 58 - 60) = 28.44340 eV 3 --> E L_3 + e( 61 - 61) = 28.70472 eV 1 --> A_1 L_1 + e( 62 - 64) = 28.79582 eV 3 --> A_1 L_1 + e( 62 - 64) = 28.79582 eV 3 --> E L_3 + e( 65 - 65) = 33.60400 eV 1 --> A_1 L_1 + e( 66 - 68) = 33.63354 eV 3 --> A_1 L_1 + e( 66 - 68) = 33.63354 eV 3 --> E L_3 + e( 69 - 69) = 34.38286 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.74756 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.74756 eV 3 --> E L_3 + e( 73 - 74) = 36.49526 eV 2 --> E L_3 + e( 75 - 77) = 36.86638 eV 3 --> A_1 L_1 + e( 75 - 77) = 36.86638 eV 3 --> E L_3 + e( 78 - 79) = 36.91632 eV 2 --> E L_3 + e( 80 - 82) = 37.27602 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.27602 eV 3 --> E L_3 + e( 83 - 83) = 38.63587 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.34829 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.04033 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.04033 eV 3 --> E L_3 + e( 88 - 90) = 41.13920 eV 3 --> A_1 L_1 + e( 88 - 90) = 41.13920 eV 3 --> E L_3 + e( 91 - 93) = 42.79234 eV 3 --> A_2 L_2 + e( 91 - 93) = 42.79234 eV 3 --> E L_3 + e( 94 - 96) = 47.04503 eV 3 --> A_1 L_1 + e( 94 - 96) = 47.04503 eV 3 --> E L_3 + e( 97 - 98) = 47.58308 eV 2 --> E L_3 + e( 99 -101) = 48.64566 eV 3 --> A_2 L_2 + e( 99 -101) = 48.64566 eV 3 --> E L_3 + e(102 -104) = 50.62531 eV 3 --> A_2 L_2 + e(102 -104) = 50.62531 eV 3 --> E L_3 + e(105 -106) = 52.28679 eV 2 --> E L_3 + e(107 -107) = 52.76483 eV 1 --> A_1 L_1 + e(108 -110) = 53.25181 eV 3 --> A_1 L_1 + e(108 -110) = 53.25181 eV 3 --> E L_3 + e(111 -113) = 54.50755 eV 3 --> A_1 L_1 + e(111 -113) = 54.50755 eV 3 --> E L_3 + e(114 -116) = 57.36585 eV 3 --> A_1 L_1 + e(114 -116) = 57.36585 eV 3 --> E L_3 + e(117 -117) = 57.38725 eV 1 --> A_1 L_1 + e(118 -120) = 57.97719 eV 3 --> A_2 L_2 + e(118 -120) = 57.97719 eV 3 --> E L_3 + e(121 -122) = 58.21864 eV 2 --> E L_3 + e(123 -123) = 58.63488 eV 1 --> A_1 L_1 + e(124 -125) = 59.05687 eV 2 --> E L_3 + e(126 -128) = 60.12727 eV 3 --> A_2 L_2 + e(126 -128) = 60.12727 eV 3 --> E L_3 + e(129 -131) = 60.93346 eV 3 --> A_1 L_1 + e(129 -131) = 60.93346 eV 3 --> E L_3 + e(132 -134) = 62.04245 eV 3 --> A_2 L_2 + e(132 -134) = 62.04245 eV 3 --> E L_3 + e(135 -137) = 63.41803 eV 3 --> A_1 L_1 + e(135 -137) = 63.41803 eV 3 --> E L_3 + e(138 -138) = 63.72071 eV 1 --> A_1 L_1 + e(139 -141) = 64.76843 eV 3 --> A_1 L_1 + e(139 -141) = 64.76843 eV 3 --> E L_3 + e(142 -144) = 65.73716 eV 3 --> A_1 L_1 + e(142 -144) = 65.73716 eV 3 --> E L_3 + e(145 -147) = 68.11224 eV 3 --> A_1 L_1 + e(145 -147) = 68.11224 eV 3 --> E L_3 + e(148 -150) = 69.00971 eV 3 --> A_2 L_2 + e(148 -150) = 69.00971 eV 3 --> E L_3 + e(151 -153) = 69.74203 eV 3 --> A_1 L_1 + e(151 -153) = 69.74203 eV 3 --> E L_3 + e(154 -156) = 70.21169 eV 3 --> A_2 L_2 + e(154 -156) = 70.21169 eV 3 --> E L_3 + e(157 -159) = 71.38317 eV 3 --> A_1 L_1 + e(157 -159) = 71.38317 eV 3 --> E L_3 + e(160 -160) = 71.69789 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16667, 0.16667, 0.16667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.34693 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.09830 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.35942 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.35942 eV 3 --> E L_3 + e( 6 - 8) = -1.50936 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.50936 eV 3 --> E L_3 + e( 9 - 11) = 1.35450 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.35450 eV 3 --> E L_3 + e( 12 - 14) = 3.15006 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.15006 eV 3 --> E L_3 + e( 15 - 15) = 4.00166 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.72420 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.72420 eV 3 --> E L_3 + e( 19 - 21) = 7.73659 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.73659 eV 3 --> E L_3 + e( 22 - 24) = 8.39272 eV 3 --> A_1 L_1 + e( 22 - 24) = 8.39272 eV 3 --> E L_3 + e( 25 - 27) = 9.41391 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.41391 eV 3 --> E L_3 + e( 28 - 28) = 9.63485 eV 1 --> A_1 L_1 + e( 29 - 30) = 11.06932 eV 2 --> E L_3 + e( 31 - 32) = 12.37499 eV 2 --> E L_3 + e( 33 - 35) = 18.70412 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.70412 eV 3 --> E L_3 + e( 36 - 37) = 20.36605 eV 2 --> E L_3 + e( 38 - 40) = 20.53717 eV 3 --> A_1 L_1 + e( 38 - 40) = 20.53717 eV 3 --> E L_3 + e( 41 - 41) = 20.82664 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.71825 eV 2 --> E L_3 + e( 44 - 46) = 21.80070 eV 3 --> A_1 L_1 + e( 44 - 46) = 21.80070 eV 3 --> E L_3 + e( 47 - 47) = 21.99348 eV 1 --> A_1 L_1 + e( 48 - 50) = 24.16756 eV 3 --> A_2 L_2 + e( 48 - 50) = 24.16756 eV 3 --> E L_3 + e( 51 - 53) = 24.65721 eV 3 --> A_1 L_1 + e( 51 - 53) = 24.65721 eV 3 --> E L_3 + e( 54 - 54) = 27.35582 eV 1 --> A_1 L_1 + e( 55 - 57) = 27.71841 eV 3 --> A_1 L_1 + e( 55 - 57) = 27.71841 eV 3 --> E L_3 + e( 58 - 60) = 28.26578 eV 3 --> A_2 L_2 + e( 58 - 60) = 28.26578 eV 3 --> E L_3 + e( 61 - 63) = 28.63885 eV 3 --> A_1 L_1 + e( 61 - 63) = 28.63885 eV 3 --> E L_3 + e( 64 - 64) = 28.65485 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.58485 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.58485 eV 3 --> E L_3 + e( 68 - 68) = 33.66933 eV 1 --> A_1 L_1 + e( 69 - 69) = 34.34682 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.63205 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.63205 eV 3 --> E L_3 + e( 73 - 74) = 36.38408 eV 2 --> E L_3 + e( 75 - 76) = 36.77694 eV 2 --> E L_3 + e( 77 - 79) = 36.87854 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.87854 eV 3 --> E L_3 + e( 80 - 82) = 37.24366 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.24366 eV 3 --> E L_3 + e( 83 - 83) = 38.67628 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.27050 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.10872 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.10872 eV 3 --> E L_3 + e( 88 - 90) = 41.39748 eV 3 --> A_1 L_1 + e( 88 - 90) = 41.39748 eV 3 --> E L_3 + e( 91 - 93) = 42.60612 eV 3 --> A_2 L_2 + e( 91 - 93) = 42.60612 eV 3 --> E L_3 + e( 94 - 96) = 46.94897 eV 3 --> A_1 L_1 + e( 94 - 96) = 46.94897 eV 3 --> E L_3 + e( 97 - 98) = 48.01099 eV 2 --> E L_3 + e( 99 -101) = 48.73785 eV 3 --> A_2 L_2 + e( 99 -101) = 48.73785 eV 3 --> E L_3 + e(102 -104) = 50.57165 eV 3 --> A_2 L_2 + e(102 -104) = 50.57165 eV 3 --> E L_3 + e(105 -106) = 52.64144 eV 2 --> E L_3 + e(107 -107) = 53.16764 eV 1 --> A_1 L_1 + e(108 -110) = 53.66237 eV 3 --> A_1 L_1 + e(108 -110) = 53.66237 eV 3 --> E L_3 + e(111 -113) = 54.37651 eV 3 --> A_1 L_1 + e(111 -113) = 54.37651 eV 3 --> E L_3 + e(114 -116) = 57.17863 eV 3 --> A_1 L_1 + e(114 -116) = 57.17863 eV 3 --> E L_3 + e(117 -117) = 57.30132 eV 1 --> A_1 L_1 + e(118 -119) = 57.69678 eV 2 --> E L_3 + e(120 -122) = 58.15835 eV 3 --> A_2 L_2 + e(120 -122) = 58.15835 eV 3 --> E L_3 + e(123 -123) = 58.48460 eV 1 --> A_1 L_1 + e(124 -125) = 58.85758 eV 2 --> E L_3 + e(126 -128) = 60.39296 eV 3 --> A_2 L_2 + e(126 -128) = 60.39296 eV 3 --> E L_3 + e(129 -131) = 60.71443 eV 3 --> A_1 L_1 + e(129 -131) = 60.71443 eV 3 --> E L_3 + e(132 -134) = 61.76686 eV 3 --> A_2 L_2 + e(132 -134) = 61.76686 eV 3 --> E L_3 + e(135 -135) = 63.16501 eV 1 --> A_1 L_1 + e(136 -138) = 63.49351 eV 3 --> A_1 L_1 + e(136 -138) = 63.49351 eV 3 --> E L_3 + e(139 -141) = 64.85273 eV 3 --> A_1 L_1 + e(139 -141) = 64.85273 eV 3 --> E L_3 + e(142 -144) = 65.63391 eV 3 --> A_1 L_1 + e(142 -144) = 65.63391 eV 3 --> E L_3 + e(145 -147) = 67.91547 eV 3 --> A_1 L_1 + e(145 -147) = 67.91547 eV 3 --> E L_3 + e(148 -150) = 68.67109 eV 3 --> A_2 L_2 + e(148 -150) = 68.67109 eV 3 --> E L_3 + e(151 -153) = 69.93428 eV 3 --> A_1 L_1 + e(151 -153) = 69.93428 eV 3 --> E L_3 + e(154 -156) = 70.65726 eV 3 --> A_2 L_2 + e(154 -156) = 70.65726 eV 3 --> E L_3 + e(157 -159) = 71.40306 eV 3 --> A_1 L_1 + e(157 -159) = 71.40306 eV 3 --> E L_3 + e(160 -160) = 71.75027 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 0.17500, 0.17500 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.26868 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.24308 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.34538 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.34538 eV 3 --> E L_3 + e( 6 - 8) = -1.58223 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.58223 eV 3 --> E L_3 + e( 9 - 11) = 1.47272 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.47272 eV 3 --> E L_3 + e( 12 - 14) = 3.18251 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.18251 eV 3 --> E L_3 + e( 15 - 15) = 4.27157 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.72027 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.72027 eV 3 --> E L_3 + e( 19 - 21) = 7.80215 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.80215 eV 3 --> E L_3 + e( 22 - 24) = 8.21669 eV 3 --> A_1 L_1 + e( 22 - 24) = 8.21669 eV 3 --> E L_3 + e( 25 - 27) = 9.32300 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.32300 eV 3 --> E L_3 + e( 28 - 28) = 9.35539 eV 1 --> A_1 L_1 + e( 29 - 30) = 11.11802 eV 2 --> E L_3 + e( 31 - 32) = 12.29909 eV 2 --> E L_3 + e( 33 - 35) = 18.77247 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.77247 eV 3 --> E L_3 + e( 36 - 38) = 20.43175 eV 3 --> A_1 L_1 + e( 36 - 38) = 20.43175 eV 3 --> E L_3 + e( 39 - 40) = 20.46273 eV 2 --> E L_3 + e( 41 - 41) = 20.91919 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.68658 eV 2 --> E L_3 + e( 44 - 44) = 21.96244 eV 1 --> A_1 L_1 + e( 45 - 47) = 22.09248 eV 3 --> A_1 L_1 + e( 45 - 47) = 22.09248 eV 3 --> E L_3 + e( 48 - 50) = 24.36456 eV 3 --> A_2 L_2 + e( 48 - 50) = 24.36456 eV 3 --> E L_3 + e( 51 - 53) = 24.85989 eV 3 --> A_1 L_1 + e( 51 - 53) = 24.85989 eV 3 --> E L_3 + e( 54 - 54) = 27.41864 eV 1 --> A_1 L_1 + e( 55 - 57) = 27.48698 eV 3 --> A_1 L_1 + e( 55 - 57) = 27.48698 eV 3 --> E L_3 + e( 58 - 60) = 28.08241 eV 3 --> A_2 L_2 + e( 58 - 60) = 28.08241 eV 3 --> E L_3 + e( 61 - 63) = 28.47477 eV 3 --> A_1 L_1 + e( 61 - 63) = 28.47477 eV 3 --> E L_3 + e( 64 - 64) = 28.60205 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.55247 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.55247 eV 3 --> E L_3 + e( 68 - 68) = 33.73155 eV 1 --> A_1 L_1 + e( 69 - 69) = 34.31427 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.52071 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.52071 eV 3 --> E L_3 + e( 73 - 74) = 36.28487 eV 2 --> E L_3 + e( 75 - 76) = 36.64632 eV 2 --> E L_3 + e( 77 - 79) = 36.89115 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.89115 eV 3 --> E L_3 + e( 80 - 82) = 37.21651 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.21651 eV 3 --> E L_3 + e( 83 - 83) = 38.71152 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.20024 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.18337 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.18337 eV 3 --> E L_3 + e( 88 - 90) = 41.66788 eV 3 --> A_1 L_1 + e( 88 - 90) = 41.66788 eV 3 --> E L_3 + e( 91 - 93) = 42.42554 eV 3 --> A_2 L_2 + e( 91 - 93) = 42.42554 eV 3 --> E L_3 + e( 94 - 96) = 46.81541 eV 3 --> A_1 L_1 + e( 94 - 96) = 46.81541 eV 3 --> E L_3 + e( 97 - 98) = 48.44449 eV 2 --> E L_3 + e( 99 -101) = 48.83311 eV 3 --> A_2 L_2 + e( 99 -101) = 48.83311 eV 3 --> E L_3 + e(102 -104) = 50.51230 eV 3 --> A_2 L_2 + e(102 -104) = 50.51230 eV 3 --> E L_3 + e(105 -106) = 52.99547 eV 2 --> E L_3 + e(107 -107) = 53.57984 eV 1 --> A_1 L_1 + e(108 -110) = 54.07187 eV 3 --> A_1 L_1 + e(108 -110) = 54.07187 eV 3 --> E L_3 + e(111 -113) = 54.29255 eV 3 --> A_1 L_1 + e(111 -113) = 54.29255 eV 3 --> E L_3 + e(114 -116) = 56.99320 eV 3 --> A_1 L_1 + e(114 -116) = 56.99320 eV 3 --> E L_3 + e(117 -118) = 57.17975 eV 2 --> E L_3 + e(119 -119) = 57.22769 eV 1 --> A_1 L_1 + e(120 -122) = 58.30448 eV 3 --> A_2 L_2 + e(120 -122) = 58.30448 eV 3 --> E L_3 + e(123 -123) = 58.33930 eV 1 --> A_1 L_1 + e(124 -125) = 58.64537 eV 2 --> E L_3 + e(126 -128) = 60.47997 eV 3 --> A_1 L_1 + e(126 -128) = 60.47997 eV 3 --> E L_3 + e(129 -131) = 60.71638 eV 3 --> A_2 L_2 + e(129 -131) = 60.71638 eV 3 --> E L_3 + e(132 -134) = 61.50172 eV 3 --> A_2 L_2 + e(132 -134) = 61.50172 eV 3 --> E L_3 + e(135 -135) = 62.61264 eV 1 --> A_1 L_1 + e(136 -138) = 63.57440 eV 3 --> A_1 L_1 + e(136 -138) = 63.57440 eV 3 --> E L_3 + e(139 -141) = 64.94590 eV 3 --> A_1 L_1 + e(139 -141) = 64.94590 eV 3 --> E L_3 + e(142 -144) = 65.52980 eV 3 --> A_1 L_1 + e(142 -144) = 65.52980 eV 3 --> E L_3 + e(145 -147) = 67.71872 eV 3 --> A_1 L_1 + e(145 -147) = 67.71872 eV 3 --> E L_3 + e(148 -150) = 68.31779 eV 3 --> A_2 L_2 + e(148 -150) = 68.31779 eV 3 --> E L_3 + e(151 -153) = 70.12322 eV 3 --> A_1 L_1 + e(151 -153) = 70.12322 eV 3 --> E L_3 + e(154 -156) = 71.10666 eV 3 --> A_2 L_2 + e(154 -156) = 71.10666 eV 3 --> E L_3 + e(157 -159) = 71.43115 eV 3 --> A_1 L_1 + e(157 -159) = 71.43115 eV 3 --> E L_3 + e(160 -160) = 71.80929 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18333, 0.18333, 0.18333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.18670 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.38479 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.32864 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.32864 eV 3 --> E L_3 + e( 6 - 8) = -1.65135 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.65135 eV 3 --> E L_3 + e( 9 - 11) = 1.59323 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.59323 eV 3 --> E L_3 + e( 12 - 14) = 3.19043 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.19043 eV 3 --> E L_3 + e( 15 - 15) = 4.54390 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.74085 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.74085 eV 3 --> E L_3 + e( 19 - 21) = 7.87049 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.87049 eV 3 --> E L_3 + e( 22 - 24) = 8.03815 eV 3 --> A_1 L_1 + e( 22 - 24) = 8.03815 eV 3 --> E L_3 + e( 25 - 25) = 9.07382 eV 1 --> A_1 L_1 + e( 26 - 28) = 9.23029 eV 3 --> A_2 L_2 + e( 26 - 28) = 9.23029 eV 3 --> E L_3 + e( 29 - 30) = 11.16888 eV 2 --> E L_3 + e( 31 - 32) = 12.22339 eV 2 --> E L_3 + e( 33 - 35) = 18.84389 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.84389 eV 3 --> E L_3 + e( 36 - 38) = 20.32670 eV 3 --> A_1 L_1 + e( 36 - 38) = 20.32670 eV 3 --> E L_3 + e( 39 - 40) = 20.55811 eV 2 --> E L_3 + e( 41 - 41) = 21.00769 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.65131 eV 2 --> E L_3 + e( 44 - 44) = 21.92925 eV 1 --> A_1 L_1 + e( 45 - 47) = 22.38916 eV 3 --> A_1 L_1 + e( 45 - 47) = 22.38916 eV 3 --> E L_3 + e( 48 - 50) = 24.56597 eV 3 --> A_2 L_2 + e( 48 - 50) = 24.56597 eV 3 --> E L_3 + e( 51 - 53) = 25.06574 eV 3 --> A_1 L_1 + e( 51 - 53) = 25.06574 eV 3 --> E L_3 + e( 54 - 56) = 27.23862 eV 3 --> A_1 L_1 + e( 54 - 56) = 27.23862 eV 3 --> E L_3 + e( 57 - 57) = 27.48338 eV 1 --> A_1 L_1 + e( 58 - 60) = 27.89341 eV 3 --> A_2 L_2 + e( 58 - 60) = 27.89341 eV 3 --> E L_3 + e( 61 - 63) = 28.30439 eV 3 --> A_1 L_1 + e( 61 - 63) = 28.30439 eV 3 --> E L_3 + e( 64 - 64) = 28.54644 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.53317 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.53317 eV 3 --> E L_3 + e( 68 - 68) = 33.79013 eV 1 --> A_1 L_1 + e( 69 - 69) = 34.28490 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.41500 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.41500 eV 3 --> E L_3 + e( 73 - 74) = 36.19786 eV 2 --> E L_3 + e( 75 - 76) = 36.52516 eV 2 --> E L_3 + e( 77 - 79) = 36.90580 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.90580 eV 3 --> E L_3 + e( 80 - 82) = 37.19150 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.19150 eV 3 --> E L_3 + e( 83 - 83) = 38.74180 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.13770 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.26266 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.26266 eV 3 --> E L_3 + e( 88 - 90) = 41.94908 eV 3 --> A_1 L_1 + e( 88 - 90) = 41.94908 eV 3 --> E L_3 + e( 91 - 93) = 42.25098 eV 3 --> A_2 L_2 + e( 91 - 93) = 42.25098 eV 3 --> E L_3 + e( 94 - 96) = 46.64588 eV 3 --> A_1 L_1 + e( 94 - 96) = 46.64588 eV 3 --> E L_3 + e( 97 - 98) = 48.88346 eV 2 --> E L_3 + e( 99 -101) = 48.93078 eV 3 --> A_2 L_2 + e( 99 -101) = 48.93078 eV 3 --> E L_3 + e(102 -104) = 50.44713 eV 3 --> A_2 L_2 + e(102 -104) = 50.44713 eV 3 --> E L_3 + e(105 -106) = 53.34643 eV 2 --> E L_3 + e(107 -107) = 54.00060 eV 1 --> A_1 L_1 + e(108 -110) = 54.25398 eV 3 --> A_1 L_1 + e(108 -110) = 54.25398 eV 3 --> E L_3 + e(111 -113) = 54.47441 eV 3 --> A_1 L_1 + e(111 -113) = 54.47441 eV 3 --> E L_3 + e(114 -115) = 56.66923 eV 2 --> E L_3 + e(116 -118) = 56.80983 eV 3 --> A_1 L_1 + e(116 -118) = 56.80983 eV 3 --> E L_3 + e(119 -119) = 57.16678 eV 1 --> A_1 L_1 + e(120 -120) = 58.20051 eV 1 --> A_1 L_1 + e(121 -122) = 58.42030 eV 2 --> E L_3 + e(123 -125) = 58.42913 eV 3 --> A_2 L_2 + e(123 -125) = 58.42913 eV 3 --> E L_3 + e(126 -128) = 60.23023 eV 3 --> A_1 L_1 + e(126 -128) = 60.23023 eV 3 --> E L_3 + e(129 -131) = 61.08324 eV 3 --> A_2 L_2 + e(129 -131) = 61.08324 eV 3 --> E L_3 + e(132 -134) = 61.24289 eV 3 --> A_2 L_2 + e(132 -134) = 61.24289 eV 3 --> E L_3 + e(135 -135) = 62.06472 eV 1 --> A_1 L_1 + e(136 -138) = 63.65961 eV 3 --> A_1 L_1 + e(136 -138) = 63.65961 eV 3 --> E L_3 + e(139 -141) = 65.04704 eV 3 --> A_1 L_1 + e(139 -141) = 65.04704 eV 3 --> E L_3 + e(142 -144) = 65.42113 eV 3 --> A_1 L_1 + e(142 -144) = 65.42113 eV 3 --> E L_3 + e(145 -147) = 67.52316 eV 3 --> A_1 L_1 + e(145 -147) = 67.52316 eV 3 --> E L_3 + e(148 -150) = 67.94840 eV 3 --> A_2 L_2 + e(148 -150) = 67.94840 eV 3 --> E L_3 + e(151 -153) = 70.30655 eV 3 --> A_1 L_1 + e(151 -153) = 70.30655 eV 3 --> E L_3 + e(154 -156) = 71.46121 eV 3 --> A_1 L_1 + e(154 -156) = 71.46121 eV 3 --> E L_3 + e(157 -159) = 71.55924 eV 3 --> A_2 L_2 + e(157 -159) = 71.55924 eV 3 --> E L_3 + e(160 -160) = 71.87576 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19167, 0.19167, 0.19167 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.10145 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.52335 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.30924 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.30924 eV 3 --> E L_3 + e( 6 - 8) = -1.71740 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.71740 eV 3 --> E L_3 + e( 9 - 11) = 1.71567 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.71567 eV 3 --> E L_3 + e( 12 - 14) = 3.17386 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.17386 eV 3 --> E L_3 + e( 15 - 15) = 4.81847 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.78709 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.78709 eV 3 --> E L_3 + e( 19 - 21) = 7.85869 eV 3 --> A_1 L_1 + e( 19 - 21) = 7.85869 eV 3 --> E L_3 + e( 22 - 24) = 7.94086 eV 3 --> A_2 L_2 + e( 22 - 24) = 7.94086 eV 3 --> E L_3 + e( 25 - 25) = 8.79029 eV 1 --> A_1 L_1 + e( 26 - 28) = 9.13722 eV 3 --> A_2 L_2 + e( 26 - 28) = 9.13722 eV 3 --> E L_3 + e( 29 - 30) = 11.22185 eV 2 --> E L_3 + e( 31 - 32) = 12.14781 eV 2 --> E L_3 + e( 33 - 35) = 18.91839 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.91839 eV 3 --> E L_3 + e( 36 - 38) = 20.22115 eV 3 --> A_1 L_1 + e( 36 - 38) = 20.22115 eV 3 --> E L_3 + e( 39 - 40) = 20.64891 eV 2 --> E L_3 + e( 41 - 41) = 21.09147 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.61227 eV 2 --> E L_3 + e( 44 - 44) = 21.89382 eV 1 --> A_1 L_1 + e( 45 - 47) = 22.69100 eV 3 --> A_1 L_1 + e( 45 - 47) = 22.69100 eV 3 --> E L_3 + e( 48 - 50) = 24.77035 eV 3 --> A_2 L_2 + e( 48 - 50) = 24.77035 eV 3 --> E L_3 + e( 51 - 53) = 25.27269 eV 3 --> A_1 L_1 + e( 51 - 53) = 25.27269 eV 3 --> E L_3 + e( 54 - 56) = 26.97652 eV 3 --> A_1 L_1 + e( 54 - 56) = 26.97652 eV 3 --> E L_3 + e( 57 - 57) = 27.54979 eV 1 --> A_1 L_1 + e( 58 - 60) = 27.69858 eV 3 --> A_2 L_2 + e( 58 - 60) = 27.69858 eV 3 --> E L_3 + e( 61 - 63) = 28.12629 eV 3 --> A_1 L_1 + e( 61 - 63) = 28.12629 eV 3 --> E L_3 + e( 64 - 64) = 28.48822 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.52606 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.52606 eV 3 --> E L_3 + e( 68 - 68) = 33.84246 eV 1 --> A_1 L_1 + e( 69 - 69) = 34.25830 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.31605 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.31605 eV 3 --> E L_3 + e( 73 - 74) = 36.12308 eV 2 --> E L_3 + e( 75 - 76) = 36.41411 eV 2 --> E L_3 + e( 77 - 79) = 36.91857 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.91857 eV 3 --> E L_3 + e( 80 - 82) = 37.16698 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.16698 eV 3 --> E L_3 + e( 83 - 83) = 38.76746 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.08217 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.34603 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.34603 eV 3 --> E L_3 + e( 88 - 90) = 42.08229 eV 3 --> A_2 L_2 + e( 88 - 90) = 42.08229 eV 3 --> E L_3 + e( 91 - 93) = 42.24001 eV 3 --> A_1 L_1 + e( 91 - 93) = 42.24001 eV 3 --> E L_3 + e( 94 - 96) = 46.44347 eV 3 --> A_1 L_1 + e( 94 - 96) = 46.44347 eV 3 --> E L_3 + e( 97 - 99) = 49.03056 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.03056 eV 3 --> E L_3 + e(100 -101) = 49.32776 eV 2 --> E L_3 + e(102 -104) = 50.37605 eV 3 --> A_2 L_2 + e(102 -104) = 50.37605 eV 3 --> E L_3 + e(105 -106) = 53.69004 eV 2 --> E L_3 + e(107 -109) = 54.25735 eV 3 --> A_1 L_1 + e(107 -109) = 54.25735 eV 3 --> E L_3 + e(110 -110) = 54.42877 eV 1 --> A_1 L_1 + e(111 -113) = 54.85966 eV 3 --> A_1 L_1 + e(111 -113) = 54.85966 eV 3 --> E L_3 + e(114 -115) = 56.16870 eV 2 --> E L_3 + e(116 -118) = 56.63547 eV 3 --> A_1 L_1 + e(116 -118) = 56.63547 eV 3 --> E L_3 + e(119 -119) = 57.11878 eV 1 --> A_1 L_1 + e(120 -120) = 58.06709 eV 1 --> A_1 L_1 + e(121 -122) = 58.17403 eV 2 --> E L_3 + e(123 -125) = 58.54352 eV 3 --> A_2 L_2 + e(123 -125) = 58.54352 eV 3 --> E L_3 + e(126 -128) = 59.96642 eV 3 --> A_1 L_1 + e(126 -128) = 59.96642 eV 3 --> E L_3 + e(129 -131) = 60.99208 eV 3 --> A_2 L_2 + e(129 -131) = 60.99208 eV 3 --> E L_3 + e(132 -134) = 61.48070 eV 3 --> A_2 L_2 + e(132 -134) = 61.48070 eV 3 --> E L_3 + e(135 -135) = 61.52229 eV 1 --> A_1 L_1 + e(136 -138) = 63.75063 eV 3 --> A_1 L_1 + e(136 -138) = 63.75063 eV 3 --> E L_3 + e(139 -141) = 65.15581 eV 3 --> A_1 L_1 + e(139 -141) = 65.15581 eV 3 --> E L_3 + e(142 -144) = 65.30984 eV 3 --> A_1 L_1 + e(142 -144) = 65.30984 eV 3 --> E L_3 + e(145 -147) = 67.32998 eV 3 --> A_1 L_1 + e(145 -147) = 67.32998 eV 3 --> E L_3 + e(148 -150) = 67.56319 eV 3 --> A_2 L_2 + e(148 -150) = 67.56319 eV 3 --> E L_3 + e(151 -153) = 70.48325 eV 3 --> A_1 L_1 + e(151 -153) = 70.48325 eV 3 --> E L_3 + e(154 -156) = 71.49216 eV 3 --> A_1 L_1 + e(154 -156) = 71.49216 eV 3 --> E L_3 + e(157 -158) = 71.95051 eV 2 --> E L_3 + e(159 -160) = 72.01339 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.20000, 0.20000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.01205 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.65867 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.28680 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.28680 eV 3 --> E L_3 + e( 6 - 8) = -1.78048 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.78048 eV 3 --> E L_3 + e( 9 - 11) = 1.84008 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.84008 eV 3 --> E L_3 + e( 12 - 14) = 3.13450 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.13450 eV 3 --> E L_3 + e( 15 - 15) = 5.09509 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.85826 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.85826 eV 3 --> E L_3 + e( 19 - 21) = 7.67896 eV 3 --> A_1 L_1 + e( 19 - 21) = 7.67896 eV 3 --> E L_3 + e( 22 - 24) = 8.01418 eV 3 --> A_2 L_2 + e( 22 - 24) = 8.01418 eV 3 --> E L_3 + e( 25 - 25) = 8.50574 eV 1 --> A_1 L_1 + e( 26 - 28) = 9.04424 eV 3 --> A_2 L_2 + e( 26 - 28) = 9.04424 eV 3 --> E L_3 + e( 29 - 30) = 11.27689 eV 2 --> E L_3 + e( 31 - 32) = 12.07314 eV 2 --> E L_3 + e( 33 - 35) = 18.99588 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.99588 eV 3 --> E L_3 + e( 36 - 38) = 20.11655 eV 3 --> A_1 L_1 + e( 36 - 38) = 20.11655 eV 3 --> E L_3 + e( 39 - 40) = 20.74036 eV 2 --> E L_3 + e( 41 - 41) = 21.17188 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.56931 eV 2 --> E L_3 + e( 44 - 44) = 21.85602 eV 1 --> A_1 L_1 + e( 45 - 47) = 22.99716 eV 3 --> A_1 L_1 + e( 45 - 47) = 22.99716 eV 3 --> E L_3 + e( 48 - 50) = 24.97778 eV 3 --> A_2 L_2 + e( 48 - 50) = 24.97778 eV 3 --> E L_3 + e( 51 - 53) = 25.48042 eV 3 --> A_1 L_1 + e( 51 - 53) = 25.48042 eV 3 --> E L_3 + e( 54 - 56) = 26.70444 eV 3 --> A_1 L_1 + e( 54 - 56) = 26.70444 eV 3 --> E L_3 + e( 57 - 59) = 27.50076 eV 3 --> A_2 L_2 + e( 57 - 59) = 27.50076 eV 3 --> E L_3 + e( 60 - 60) = 27.61767 eV 1 --> A_1 L_1 + e( 61 - 63) = 27.94354 eV 3 --> A_1 L_1 + e( 61 - 63) = 27.94354 eV 3 --> E L_3 + e( 64 - 64) = 28.42758 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.53126 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.53126 eV 3 --> E L_3 + e( 68 - 68) = 33.89260 eV 1 --> A_1 L_1 + e( 69 - 71) = 34.21882 eV 3 --> A_1 L_1 + e( 69 - 71) = 34.21882 eV 3 --> E L_3 + e( 72 - 72) = 34.23398 eV 1 --> A_1 L_1 + e( 73 - 74) = 36.06102 eV 2 --> E L_3 + e( 75 - 76) = 36.31372 eV 2 --> E L_3 + e( 77 - 79) = 36.93248 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.93248 eV 3 --> E L_3 + e( 80 - 82) = 37.14631 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.14631 eV 3 --> E L_3 + e( 83 - 83) = 38.78899 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.03477 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.43433 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.43433 eV 3 --> E L_3 + e( 88 - 90) = 41.91971 eV 3 --> A_2 L_2 + e( 88 - 90) = 41.91971 eV 3 --> E L_3 + e( 91 - 93) = 42.53999 eV 3 --> A_1 L_1 + e( 91 - 93) = 42.53999 eV 3 --> E L_3 + e( 94 - 96) = 46.21140 eV 3 --> A_1 L_1 + e( 94 - 96) = 46.21140 eV 3 --> E L_3 + e( 97 - 99) = 49.13205 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.13205 eV 3 --> E L_3 + e(100 -101) = 49.77729 eV 2 --> E L_3 + e(102 -104) = 50.29972 eV 3 --> A_2 L_2 + e(102 -104) = 50.29972 eV 3 --> E L_3 + e(105 -106) = 54.01568 eV 2 --> E L_3 + e(107 -109) = 54.29783 eV 3 --> A_1 L_1 + e(107 -109) = 54.29783 eV 3 --> E L_3 + e(110 -110) = 54.86305 eV 1 --> A_1 L_1 + e(111 -113) = 55.21404 eV 3 --> A_1 L_1 + e(111 -113) = 55.21404 eV 3 --> E L_3 + e(114 -115) = 55.68800 eV 2 --> E L_3 + e(116 -118) = 56.48679 eV 3 --> A_1 L_1 + e(116 -118) = 56.48679 eV 3 --> E L_3 + e(119 -119) = 57.08355 eV 1 --> A_1 L_1 + e(120 -121) = 57.92401 eV 2 --> E L_3 + e(122 -122) = 57.94729 eV 1 --> A_1 L_1 + e(123 -125) = 58.65659 eV 3 --> A_2 L_2 + e(123 -125) = 58.65659 eV 3 --> E L_3 + e(126 -128) = 59.68888 eV 3 --> A_1 L_1 + e(126 -128) = 59.68888 eV 3 --> E L_3 + e(129 -131) = 60.74992 eV 3 --> A_2 L_2 + e(129 -131) = 60.74992 eV 3 --> E L_3 + e(132 -132) = 60.98641 eV 1 --> A_1 L_1 + e(133 -135) = 61.89935 eV 3 --> A_2 L_2 + e(133 -135) = 61.89935 eV 3 --> E L_3 + e(136 -138) = 63.84632 eV 3 --> A_1 L_1 + e(136 -138) = 63.84632 eV 3 --> E L_3 + e(139 -141) = 65.19652 eV 3 --> A_1 L_1 + e(139 -141) = 65.19652 eV 3 --> E L_3 + e(142 -144) = 65.27179 eV 3 --> A_1 L_1 + e(142 -144) = 65.27179 eV 3 --> E L_3 + e(145 -147) = 67.14025 eV 3 --> A_1 L_1 + e(145 -147) = 67.14025 eV 3 --> E L_3 + e(148 -150) = 67.16477 eV 3 --> A_2 L_2 + e(148 -150) = 67.16477 eV 3 --> E L_3 + e(151 -153) = 70.65560 eV 3 --> A_1 L_1 + e(151 -153) = 70.65560 eV 3 --> E L_3 + e(154 -156) = 71.52222 eV 3 --> A_1 L_1 + e(154 -156) = 71.52222 eV 3 --> E L_3 + e(157 -158) = 72.03435 eV 2 --> E L_3 + e(159 -160) = 72.47052 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20833, 0.20833, 0.20833 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.91902 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.79071 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.26168 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.26168 eV 3 --> E L_3 + e( 6 - 8) = -1.84029 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.84029 eV 3 --> E L_3 + e( 9 - 11) = 1.96495 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.96495 eV 3 --> E L_3 + e( 12 - 14) = 3.07498 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.07498 eV 3 --> E L_3 + e( 15 - 15) = 5.37317 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.95114 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.95114 eV 3 --> E L_3 + e( 19 - 21) = 7.49887 eV 3 --> A_1 L_1 + e( 19 - 21) = 7.49887 eV 3 --> E L_3 + e( 22 - 24) = 8.08988 eV 3 --> A_2 L_2 + e( 22 - 24) = 8.08988 eV 3 --> E L_3 + e( 25 - 25) = 8.21966 eV 1 --> A_1 L_1 + e( 26 - 28) = 8.95160 eV 3 --> A_2 L_2 + e( 26 - 28) = 8.95160 eV 3 --> E L_3 + e( 29 - 30) = 11.33379 eV 2 --> E L_3 + e( 31 - 32) = 11.99925 eV 2 --> E L_3 + e( 33 - 35) = 19.07625 eV 3 --> A_1 L_1 + e( 33 - 35) = 19.07625 eV 3 --> E L_3 + e( 36 - 38) = 20.01268 eV 3 --> A_1 L_1 + e( 36 - 38) = 20.01268 eV 3 --> E L_3 + e( 39 - 40) = 20.82928 eV 2 --> E L_3 + e( 41 - 41) = 21.24826 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.52113 eV 2 --> E L_3 + e( 44 - 44) = 21.81499 eV 1 --> A_1 L_1 + e( 45 - 47) = 23.30673 eV 3 --> A_1 L_1 + e( 45 - 47) = 23.30673 eV 3 --> E L_3 + e( 48 - 50) = 25.18745 eV 3 --> A_2 L_2 + e( 48 - 50) = 25.18745 eV 3 --> E L_3 + e( 51 - 53) = 25.68400 eV 3 --> A_1 L_1 + e( 51 - 53) = 25.68400 eV 3 --> E L_3 + e( 54 - 56) = 26.42428 eV 3 --> A_1 L_1 + e( 54 - 56) = 26.42428 eV 3 --> E L_3 + e( 57 - 59) = 27.29913 eV 3 --> A_2 L_2 + e( 57 - 59) = 27.29913 eV 3 --> E L_3 + e( 60 - 60) = 27.68612 eV 1 --> A_1 L_1 + e( 61 - 63) = 27.75551 eV 3 --> A_1 L_1 + e( 61 - 63) = 27.75551 eV 3 --> E L_3 + e( 64 - 64) = 28.36469 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.54604 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.54604 eV 3 --> E L_3 + e( 68 - 68) = 33.93781 eV 1 --> A_1 L_1 + e( 69 - 71) = 34.12683 eV 3 --> A_1 L_1 + e( 69 - 71) = 34.12683 eV 3 --> E L_3 + e( 72 - 72) = 34.21076 eV 1 --> A_1 L_1 + e( 73 - 74) = 36.01167 eV 2 --> E L_3 + e( 75 - 76) = 36.22421 eV 2 --> E L_3 + e( 77 - 79) = 36.94689 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.94689 eV 3 --> E L_3 + e( 80 - 82) = 37.12413 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.12413 eV 3 --> E L_3 + e( 83 - 83) = 38.80550 eV 1 --> A_1 L_1 + e( 84 - 84) = 38.99446 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.52758 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.52758 eV 3 --> E L_3 + e( 88 - 90) = 41.76328 eV 3 --> A_2 L_2 + e( 88 - 90) = 41.76328 eV 3 --> E L_3 + e( 91 - 93) = 42.84710 eV 3 --> A_1 L_1 + e( 91 - 93) = 42.84710 eV 3 --> E L_3 + e( 94 - 96) = 45.95445 eV 3 --> A_1 L_1 + e( 94 - 96) = 45.95445 eV 3 --> E L_3 + e( 97 - 99) = 49.23481 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.23481 eV 3 --> E L_3 + e(100 -102) = 50.21822 eV 3 --> A_2 L_2 + e(100 -102) = 50.21822 eV 3 --> E L_3 + e(103 -104) = 50.23185 eV 2 --> E L_3 + e(105 -106) = 54.28061 eV 2 --> E L_3 + e(107 -109) = 54.37094 eV 3 --> A_1 L_1 + e(107 -109) = 54.37094 eV 3 --> E L_3 + e(110 -111) = 55.26699 eV 2 --> E L_3 + e(112 -112) = 55.30029 eV 1 --> A_1 L_1 + e(113 -115) = 55.49016 eV 3 --> A_1 L_1 + e(113 -115) = 55.49016 eV 3 --> E L_3 + e(116 -118) = 56.41025 eV 3 --> A_1 L_1 + e(116 -118) = 56.41025 eV 3 --> E L_3 + e(119 -119) = 57.05850 eV 1 --> A_1 L_1 + e(120 -121) = 57.66201 eV 2 --> E L_3 + e(122 -122) = 57.84041 eV 1 --> A_1 L_1 + e(123 -125) = 58.77379 eV 3 --> A_2 L_2 + e(123 -125) = 58.77379 eV 3 --> E L_3 + e(126 -128) = 59.39807 eV 3 --> A_1 L_1 + e(126 -128) = 59.39807 eV 3 --> E L_3 + e(129 -129) = 60.45834 eV 1 --> A_1 L_1 + e(130 -132) = 60.51685 eV 3 --> A_2 L_2 + e(130 -132) = 60.51685 eV 3 --> E L_3 + e(133 -135) = 62.33221 eV 3 --> A_2 L_2 + e(133 -135) = 62.33221 eV 3 --> E L_3 + e(136 -138) = 63.94634 eV 3 --> A_1 L_1 + e(136 -138) = 63.94634 eV 3 --> E L_3 + e(139 -141) = 65.08000 eV 3 --> A_1 L_1 + e(139 -141) = 65.08000 eV 3 --> E L_3 + e(142 -144) = 65.39448 eV 3 --> A_1 L_1 + e(142 -144) = 65.39448 eV 3 --> E L_3 + e(145 -147) = 66.75441 eV 3 --> A_2 L_2 + e(145 -147) = 66.75441 eV 3 --> E L_3 + e(148 -150) = 66.95409 eV 3 --> A_1 L_1 + e(148 -150) = 66.95409 eV 3 --> E L_3 + e(151 -153) = 70.81968 eV 3 --> A_1 L_1 + e(151 -153) = 70.81968 eV 3 --> E L_3 + e(154 -156) = 71.54541 eV 3 --> A_1 L_1 + e(154 -156) = 71.54541 eV 3 --> E L_3 + e(157 -158) = 72.12550 eV 2 --> E L_3 + e(159 -160) = 72.92855 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21667, 0.21667, 0.21667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.82224 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.91937 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.23367 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.23367 eV 3 --> E L_3 + e( 6 - 8) = -1.89697 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.89697 eV 3 --> E L_3 + e( 9 - 11) = 2.09063 eV 3 --> A_1 L_1 + e( 9 - 11) = 2.09063 eV 3 --> E L_3 + e( 12 - 14) = 2.99832 eV 3 --> A_1 L_1 + e( 12 - 14) = 2.99832 eV 3 --> E L_3 + e( 15 - 15) = 5.65334 eV 1 --> A_1 L_1 + e( 16 - 18) = 6.06183 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.06183 eV 3 --> E L_3 + e( 19 - 21) = 7.32001 eV 3 --> A_1 L_1 + e( 19 - 21) = 7.32001 eV 3 --> E L_3 + e( 22 - 22) = 7.93356 eV 1 --> A_1 L_1 + e( 23 - 25) = 8.16777 eV 3 --> A_2 L_2 + e( 23 - 25) = 8.16777 eV 3 --> E L_3 + e( 26 - 28) = 8.85913 eV 3 --> A_2 L_2 + e( 26 - 28) = 8.85913 eV 3 --> E L_3 + e( 29 - 30) = 11.39281 eV 2 --> E L_3 + e( 31 - 32) = 11.92633 eV 2 --> E L_3 + e( 33 - 35) = 19.15873 eV 3 --> A_1 L_1 + e( 33 - 35) = 19.15873 eV 3 --> E L_3 + e( 36 - 38) = 19.91002 eV 3 --> A_1 L_1 + e( 36 - 38) = 19.91002 eV 3 --> E L_3 + e( 39 - 40) = 20.91534 eV 2 --> E L_3 + e( 41 - 41) = 21.32073 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.46998 eV 2 --> E L_3 + e( 44 - 44) = 21.77206 eV 1 --> A_1 L_1 + e( 45 - 47) = 23.61849 eV 3 --> A_1 L_1 + e( 45 - 47) = 23.61849 eV 3 --> E L_3 + e( 48 - 50) = 25.39906 eV 3 --> A_2 L_2 + e( 48 - 50) = 25.39906 eV 3 --> E L_3 + e( 51 - 53) = 25.86085 eV 3 --> A_1 L_1 + e( 51 - 53) = 25.86085 eV 3 --> E L_3 + e( 54 - 56) = 26.15955 eV 3 --> A_1 L_1 + e( 54 - 56) = 26.15955 eV 3 --> E L_3 + e( 57 - 59) = 27.09419 eV 3 --> A_2 L_2 + e( 57 - 59) = 27.09419 eV 3 --> E L_3 + e( 60 - 62) = 27.55938 eV 3 --> A_1 L_1 + e( 60 - 62) = 27.55938 eV 3 --> E L_3 + e( 63 - 63) = 27.75609 eV 1 --> A_1 L_1 + e( 64 - 64) = 28.29992 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.56992 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.56992 eV 3 --> E L_3 + e( 68 - 68) = 33.97903 eV 1 --> A_1 L_1 + e( 69 - 71) = 34.03715 eV 3 --> A_1 L_1 + e( 69 - 71) = 34.03715 eV 3 --> E L_3 + e( 72 - 72) = 34.18927 eV 1 --> A_1 L_1 + e( 73 - 74) = 35.97517 eV 2 --> E L_3 + e( 75 - 76) = 36.14659 eV 2 --> E L_3 + e( 77 - 79) = 36.96028 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.96028 eV 3 --> E L_3 + e( 80 - 82) = 37.10182 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.10182 eV 3 --> E L_3 + e( 83 - 83) = 38.82079 eV 1 --> A_1 L_1 + e( 84 - 84) = 38.96089 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.62580 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.62580 eV 3 --> E L_3 + e( 88 - 90) = 41.61295 eV 3 --> A_2 L_2 + e( 88 - 90) = 41.61295 eV 3 --> E L_3 + e( 91 - 93) = 43.16005 eV 3 --> A_1 L_1 + e( 91 - 93) = 43.16005 eV 3 --> E L_3 + e( 94 - 96) = 45.67657 eV 3 --> A_1 L_1 + e( 94 - 96) = 45.67657 eV 3 --> E L_3 + e( 97 - 99) = 49.33838 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.33838 eV 3 --> E L_3 + e(100 -102) = 50.13198 eV 3 --> A_2 L_2 + e(100 -102) = 50.13198 eV 3 --> E L_3 + e(103 -104) = 50.69126 eV 2 --> E L_3 + e(105 -106) = 54.29996 eV 2 --> E L_3 + e(107 -109) = 54.47101 eV 3 --> A_1 L_1 + e(107 -109) = 54.47101 eV 3 --> E L_3 + e(110 -111) = 55.09370 eV 2 --> E L_3 + e(112 -114) = 55.59323 eV 3 --> A_1 L_1 + e(112 -114) = 55.59323 eV 3 --> E L_3 + e(115 -115) = 55.73686 eV 1 --> A_1 L_1 + e(116 -118) = 56.49878 eV 3 --> A_1 L_1 + e(116 -118) = 56.49878 eV 3 --> E L_3 + e(119 -119) = 57.04625 eV 1 --> A_1 L_1 + e(120 -121) = 57.38858 eV 2 --> E L_3 + e(122 -122) = 57.75338 eV 1 --> A_1 L_1 + e(123 -125) = 58.89852 eV 3 --> A_2 L_2 + e(123 -125) = 58.89852 eV 3 --> E L_3 + e(126 -128) = 59.09227 eV 3 --> A_1 L_1 + e(126 -128) = 59.09227 eV 3 --> E L_3 + e(129 -129) = 59.93978 eV 1 --> A_1 L_1 + e(130 -132) = 60.29307 eV 3 --> A_2 L_2 + e(130 -132) = 60.29307 eV 3 --> E L_3 + e(133 -135) = 62.77437 eV 3 --> A_2 L_2 + e(133 -135) = 62.77437 eV 3 --> E L_3 + e(136 -138) = 64.04910 eV 3 --> A_1 L_1 + e(136 -138) = 64.04910 eV 3 --> E L_3 + e(139 -141) = 64.96193 eV 3 --> A_1 L_1 + e(139 -141) = 64.96193 eV 3 --> E L_3 + e(142 -144) = 65.52357 eV 3 --> A_1 L_1 + e(142 -144) = 65.52357 eV 3 --> E L_3 + e(145 -147) = 66.33350 eV 3 --> A_2 L_2 + e(145 -147) = 66.33350 eV 3 --> E L_3 + e(148 -150) = 66.77253 eV 3 --> A_1 L_1 + e(148 -150) = 66.77253 eV 3 --> E L_3 + e(151 -153) = 70.97073 eV 3 --> A_1 L_1 + e(151 -153) = 70.97073 eV 3 --> E L_3 + e(154 -156) = 71.55941 eV 3 --> A_1 L_1 + e(154 -156) = 71.55941 eV 3 --> E L_3 + e(157 -158) = 72.23005 eV 2 --> E L_3 + e(159 -160) = 73.04663 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 0.22500, 0.22500 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.72182 eV 1 --> A_1 L_1 + e( 2 - 2) = -6.04429 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.20255 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.20255 eV 3 --> E L_3 + e( 6 - 8) = -1.95025 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.95025 eV 3 --> E L_3 + e( 9 - 11) = 2.21619 eV 3 --> A_1 L_1 + e( 9 - 11) = 2.21619 eV 3 --> E L_3 + e( 12 - 14) = 2.90837 eV 3 --> A_1 L_1 + e( 12 - 14) = 2.90837 eV 3 --> E L_3 + e( 15 - 15) = 5.93605 eV 1 --> A_1 L_1 + e( 16 - 18) = 6.18954 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.18954 eV 3 --> E L_3 + e( 19 - 21) = 7.14375 eV 3 --> A_1 L_1 + e( 19 - 21) = 7.14375 eV 3 --> E L_3 + e( 22 - 22) = 7.64714 eV 1 --> A_1 L_1 + e( 23 - 25) = 8.24895 eV 3 --> A_2 L_2 + e( 23 - 25) = 8.24895 eV 3 --> E L_3 + e( 26 - 28) = 8.76795 eV 3 --> A_2 L_2 + e( 26 - 28) = 8.76795 eV 3 --> E L_3 + e( 29 - 30) = 11.45400 eV 2 --> E L_3 + e( 31 - 32) = 11.85452 eV 2 --> E L_3 + e( 33 - 35) = 19.24472 eV 3 --> A_1 L_1 + e( 33 - 35) = 19.24472 eV 3 --> E L_3 + e( 36 - 38) = 19.80899 eV 3 --> A_1 L_1 + e( 36 - 38) = 19.80899 eV 3 --> E L_3 + e( 39 - 40) = 20.99821 eV 2 --> E L_3 + e( 41 - 41) = 21.38937 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.41673 eV 2 --> E L_3 + e( 44 - 44) = 21.72651 eV 1 --> A_1 L_1 + e( 45 - 47) = 23.93271 eV 3 --> A_1 L_1 + e( 45 - 47) = 23.93271 eV 3 --> E L_3 + e( 48 - 50) = 25.61203 eV 3 --> A_2 L_2 + e( 48 - 50) = 25.61203 eV 3 --> E L_3 + e( 51 - 53) = 25.77910 eV 3 --> A_1 L_1 + e( 51 - 53) = 25.77910 eV 3 --> E L_3 + e( 54 - 56) = 26.15216 eV 3 --> A_1 L_1 + e( 54 - 56) = 26.15216 eV 3 --> E L_3 + e( 57 - 59) = 26.88860 eV 3 --> A_2 L_2 + e( 57 - 59) = 26.88860 eV 3 --> E L_3 + e( 60 - 62) = 27.36519 eV 3 --> A_1 L_1 + e( 60 - 62) = 27.36519 eV 3 --> E L_3 + e( 63 - 63) = 27.82673 eV 1 --> A_1 L_1 + e( 64 - 64) = 28.23605 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.60327 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.60327 eV 3 --> E L_3 + e( 68 - 70) = 33.95634 eV 3 --> A_1 L_1 + e( 68 - 70) = 33.95634 eV 3 --> E L_3 + e( 71 - 71) = 34.01599 eV 1 --> A_1 L_1 + e( 72 - 72) = 34.17089 eV 1 --> A_1 L_1 + e( 73 - 74) = 35.95160 eV 2 --> E L_3 + e( 75 - 76) = 36.08121 eV 2 --> E L_3 + e( 77 - 79) = 36.97641 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.97641 eV 3 --> E L_3 + e( 80 - 82) = 37.08164 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.08164 eV 3 --> E L_3 + e( 83 - 83) = 38.83436 eV 1 --> A_1 L_1 + e( 84 - 84) = 38.93332 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.72947 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.72947 eV 3 --> E L_3 + e( 88 - 90) = 41.46883 eV 3 --> A_2 L_2 + e( 88 - 90) = 41.46883 eV 3 --> E L_3 + e( 91 - 93) = 43.47822 eV 3 --> A_1 L_1 + e( 91 - 93) = 43.47822 eV 3 --> E L_3 + e( 94 - 96) = 45.38327 eV 3 --> A_1 L_1 + e( 94 - 96) = 45.38327 eV 3 --> E L_3 + e( 97 - 99) = 49.44230 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.44230 eV 3 --> E L_3 + e(100 -102) = 50.04208 eV 3 --> A_2 L_2 + e(100 -102) = 50.04208 eV 3 --> E L_3 + e(103 -104) = 51.15525 eV 2 --> E L_3 + e(105 -106) = 53.96301 eV 2 --> E L_3 + e(107 -109) = 54.59466 eV 3 --> A_1 L_1 + e(107 -109) = 54.59466 eV 3 --> E L_3 + e(110 -111) = 55.27868 eV 2 --> E L_3 + e(112 -114) = 55.52801 eV 3 --> A_1 L_1 + e(112 -114) = 55.52801 eV 3 --> E L_3 + e(115 -115) = 56.16183 eV 1 --> A_1 L_1 + e(116 -118) = 56.75353 eV 3 --> A_1 L_1 + e(116 -118) = 56.75353 eV 3 --> E L_3 + e(119 -119) = 57.04489 eV 1 --> A_1 L_1 + e(120 -121) = 57.10440 eV 2 --> E L_3 + e(122 -122) = 57.69645 eV 1 --> A_1 L_1 + e(123 -125) = 58.77693 eV 3 --> A_1 L_1 + e(123 -125) = 58.77693 eV 3 --> E L_3 + e(126 -128) = 59.03395 eV 3 --> A_2 L_2 + e(126 -128) = 59.03395 eV 3 --> E L_3 + e(129 -129) = 59.43432 eV 1 --> A_1 L_1 + e(130 -132) = 60.07985 eV 3 --> A_2 L_2 + e(130 -132) = 60.07985 eV 3 --> E L_3 + e(133 -135) = 63.22253 eV 3 --> A_2 L_2 + e(133 -135) = 63.22253 eV 3 --> E L_3 + e(136 -138) = 64.15721 eV 3 --> A_1 L_1 + e(136 -138) = 64.15721 eV 3 --> E L_3 + e(139 -141) = 64.84482 eV 3 --> A_1 L_1 + e(139 -141) = 64.84482 eV 3 --> E L_3 + e(142 -144) = 65.65939 eV 3 --> A_1 L_1 + e(142 -144) = 65.65939 eV 3 --> E L_3 + e(145 -147) = 65.90388 eV 3 --> A_2 L_2 + e(145 -147) = 65.90388 eV 3 --> E L_3 + e(148 -150) = 66.59657 eV 3 --> A_1 L_1 + e(148 -150) = 66.59657 eV 3 --> E L_3 + e(151 -153) = 71.11514 eV 3 --> A_1 L_1 + e(151 -153) = 71.11514 eV 3 --> E L_3 + e(154 -156) = 71.56014 eV 3 --> A_1 L_1 + e(154 -156) = 71.56014 eV 3 --> E L_3 + e(157 -158) = 72.34766 eV 2 --> E L_3 + e(159 -160) = 73.07887 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23333, 0.23333, 0.23333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.61775 eV 1 --> A_1 L_1 + e( 2 - 2) = -6.16611 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.16837 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.16837 eV 3 --> E L_3 + e( 6 - 8) = -2.00030 eV 3 --> A_1 L_1 + e( 6 - 8) = -2.00030 eV 3 --> E L_3 + e( 9 - 11) = 2.34056 eV 3 --> A_1 L_1 + e( 9 - 11) = 2.34056 eV 3 --> E L_3 + e( 12 - 14) = 2.80740 eV 3 --> A_1 L_1 + e( 12 - 14) = 2.80740 eV 3 --> E L_3 + e( 15 - 15) = 6.21906 eV 1 --> A_1 L_1 + e( 16 - 18) = 6.32932 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.32932 eV 3 --> E L_3 + e( 19 - 21) = 6.97174 eV 3 --> A_1 L_1 + e( 19 - 21) = 6.97174 eV 3 --> E L_3 + e( 22 - 22) = 7.36086 eV 1 --> A_1 L_1 + e( 23 - 25) = 8.33115 eV 3 --> A_2 L_2 + e( 23 - 25) = 8.33115 eV 3 --> E L_3 + e( 26 - 28) = 8.67748 eV 3 --> A_2 L_2 + e( 26 - 28) = 8.67748 eV 3 --> E L_3 + e( 29 - 30) = 11.51675 eV 2 --> E L_3 + e( 31 - 32) = 11.78550 eV 2 --> E L_3 + e( 33 - 35) = 19.33313 eV 3 --> A_1 L_1 + e( 33 - 35) = 19.33313 eV 3 --> E L_3 + e( 36 - 38) = 19.70964 eV 3 --> A_1 L_1 + e( 36 - 38) = 19.70964 eV 3 --> E L_3 + e( 39 - 40) = 21.07810 eV 2 --> E L_3 + e( 41 - 42) = 21.35716 eV 2 --> E L_3 + e( 43 - 43) = 21.45451 eV 1 --> A_1 L_1 + e( 44 - 44) = 21.67794 eV 1 --> A_1 L_1 + e( 45 - 47) = 24.24769 eV 3 --> A_1 L_1 + e( 45 - 47) = 24.24769 eV 3 --> E L_3 + e( 48 - 50) = 25.49302 eV 3 --> A_1 L_1 + e( 48 - 50) = 25.49302 eV 3 --> E L_3 + e( 51 - 53) = 25.82494 eV 3 --> A_2 L_2 + e( 51 - 53) = 25.82494 eV 3 --> E L_3 + e( 54 - 56) = 26.34377 eV 3 --> A_1 L_1 + e( 54 - 56) = 26.34377 eV 3 --> E L_3 + e( 57 - 59) = 26.67847 eV 3 --> A_2 L_2 + e( 57 - 59) = 26.67847 eV 3 --> E L_3 + e( 60 - 62) = 27.16465 eV 3 --> A_1 L_1 + e( 60 - 62) = 27.16465 eV 3 --> E L_3 + e( 63 - 63) = 27.89775 eV 1 --> A_1 L_1 + e( 64 - 64) = 28.16816 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.64384 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.64384 eV 3 --> E L_3 + e( 68 - 70) = 33.88114 eV 3 --> A_1 L_1 + e( 68 - 70) = 33.88114 eV 3 --> E L_3 + e( 71 - 71) = 34.04901 eV 1 --> A_1 L_1 + e( 72 - 72) = 34.14936 eV 1 --> A_1 L_1 + e( 73 - 74) = 35.94100 eV 2 --> E L_3 + e( 75 - 76) = 36.02778 eV 2 --> E L_3 + e( 77 - 79) = 36.99233 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.99233 eV 3 --> E L_3 + e( 80 - 82) = 37.06202 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.06202 eV 3 --> E L_3 + e( 83 - 83) = 38.84672 eV 1 --> A_1 L_1 + e( 84 - 84) = 38.91095 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.83753 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.83753 eV 3 --> E L_3 + e( 88 - 90) = 41.33080 eV 3 --> A_2 L_2 + e( 88 - 90) = 41.33080 eV 3 --> E L_3 + e( 91 - 93) = 43.79911 eV 3 --> A_1 L_1 + e( 91 - 93) = 43.79911 eV 3 --> E L_3 + e( 94 - 96) = 45.07777 eV 3 --> A_1 L_1 + e( 94 - 96) = 45.07777 eV 3 --> E L_3 + e( 97 - 99) = 49.54602 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.54602 eV 3 --> E L_3 + e(100 -102) = 49.94789 eV 3 --> A_2 L_2 + e(100 -102) = 49.94789 eV 3 --> E L_3 + e(103 -104) = 51.62416 eV 2 --> E L_3 + e(105 -106) = 53.51520 eV 2 --> E L_3 + e(107 -109) = 54.73636 eV 3 --> A_1 L_1 + e(107 -109) = 54.73636 eV 3 --> E L_3 + e(110 -112) = 55.38773 eV 3 --> A_1 L_1 + e(110 -112) = 55.38773 eV 3 --> E L_3 + e(113 -114) = 55.57062 eV 2 --> E L_3 + e(115 -115) = 56.54946 eV 1 --> A_1 L_1 + e(116 -117) = 56.81037 eV 2 --> E L_3 + e(118 -118) = 57.04467 eV 1 --> A_1 L_1 + e(119 -121) = 57.07811 eV 3 --> A_1 L_1 + e(119 -121) = 57.07811 eV 3 --> E L_3 + e(122 -122) = 57.69596 eV 1 --> A_1 L_1 + e(123 -125) = 58.45055 eV 3 --> A_1 L_1 + e(123 -125) = 58.45055 eV 3 --> E L_3 + e(126 -126) = 58.94543 eV 1 --> A_1 L_1 + e(127 -129) = 59.17947 eV 3 --> A_2 L_2 + e(127 -129) = 59.17947 eV 3 --> E L_3 + e(130 -132) = 59.87703 eV 3 --> A_2 L_2 + e(130 -132) = 59.87703 eV 3 --> E L_3 + e(133 -135) = 63.67337 eV 3 --> A_2 L_2 + e(133 -135) = 63.67337 eV 3 --> E L_3 + e(136 -138) = 64.26759 eV 3 --> A_1 L_1 + e(136 -138) = 64.26759 eV 3 --> E L_3 + e(139 -141) = 64.72905 eV 3 --> A_1 L_1 + e(139 -141) = 64.72905 eV 3 --> E L_3 + e(142 -144) = 65.46553 eV 3 --> A_2 L_2 + e(142 -144) = 65.46553 eV 3 --> E L_3 + e(145 -147) = 65.80085 eV 3 --> A_1 L_1 + e(145 -147) = 65.80085 eV 3 --> E L_3 + e(148 -150) = 66.42601 eV 3 --> A_1 L_1 + e(148 -150) = 66.42601 eV 3 --> E L_3 + e(151 -153) = 71.24192 eV 3 --> A_1 L_1 + e(151 -153) = 71.24192 eV 3 --> E L_3 + e(154 -156) = 71.54472 eV 3 --> A_1 L_1 + e(154 -156) = 71.54472 eV 3 --> E L_3 + e(157 -158) = 72.47599 eV 2 --> E L_3 + e(159 -159) = 73.12871 eV 1 --> ? + e(160 -160) = 73.12905 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24167, 0.24167, 0.24167 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.51048 eV 1 --> A_1 L_1 + e( 2 - 2) = -6.28444 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.13107 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.13107 eV 3 --> E L_3 + e( 6 - 8) = -2.04699 eV 3 --> A_1 L_1 + e( 6 - 8) = -2.04699 eV 3 --> E L_3 + e( 9 - 11) = 2.46336 eV 3 --> A_1 L_1 + e( 9 - 11) = 2.46336 eV 3 --> E L_3 + e( 12 - 14) = 2.69880 eV 3 --> A_1 L_1 + e( 12 - 14) = 2.69880 eV 3 --> E L_3 + e( 15 - 17) = 6.47948 eV 3 --> A_1 L_1 + e( 15 - 17) = 6.47948 eV 3 --> E L_3 + e( 18 - 18) = 6.50318 eV 1 --> A_1 L_1 + e( 19 - 21) = 6.80203 eV 3 --> A_1 L_1 + e( 19 - 21) = 6.80203 eV 3 --> E L_3 + e( 22 - 22) = 7.07462 eV 1 --> A_1 L_1 + e( 23 - 25) = 8.41525 eV 3 --> A_2 L_2 + e( 23 - 25) = 8.41525 eV 3 --> E L_3 + e( 26 - 28) = 8.58858 eV 3 --> A_2 L_2 + e( 26 - 28) = 8.58858 eV 3 --> E L_3 + e( 29 - 30) = 11.58126 eV 2 --> E L_3 + e( 31 - 32) = 11.71544 eV 2 --> E L_3 + e( 33 - 35) = 19.42431 eV 3 --> A_1 L_1 + e( 33 - 35) = 19.42431 eV 3 --> E L_3 + e( 36 - 38) = 19.61219 eV 3 --> A_1 L_1 + e( 36 - 38) = 19.61219 eV 3 --> E L_3 + e( 39 - 40) = 21.15371 eV 2 --> E L_3 + e( 41 - 42) = 21.29340 eV 2 --> E L_3 + e( 43 - 43) = 21.51386 eV 1 --> A_1 L_1 + e( 44 - 44) = 21.62634 eV 1 --> A_1 L_1 + e( 45 - 47) = 24.56309 eV 3 --> A_1 L_1 + e( 45 - 47) = 24.56309 eV 3 --> E L_3 + e( 48 - 50) = 25.18777 eV 3 --> A_1 L_1 + e( 48 - 50) = 25.18777 eV 3 --> E L_3 + e( 51 - 53) = 26.03902 eV 3 --> A_2 L_2 + e( 51 - 53) = 26.03902 eV 3 --> E L_3 + e( 54 - 56) = 26.46657 eV 3 --> A_2 L_2 + e( 54 - 56) = 26.46657 eV 3 --> E L_3 + e( 57 - 59) = 26.54899 eV 3 --> A_1 L_1 + e( 57 - 59) = 26.54899 eV 3 --> E L_3 + e( 60 - 62) = 26.96127 eV 3 --> A_1 L_1 + e( 60 - 62) = 26.96127 eV 3 --> E L_3 + e( 63 - 63) = 27.96363 eV 1 --> A_1 L_1 + e( 64 - 64) = 28.09916 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.69295 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.69295 eV 3 --> E L_3 + e( 68 - 70) = 33.81241 eV 3 --> A_1 L_1 + e( 68 - 70) = 33.81241 eV 3 --> E L_3 + e( 71 - 71) = 34.07613 eV 1 --> A_1 L_1 + e( 72 - 72) = 34.12686 eV 1 --> A_1 L_1 + e( 73 - 74) = 35.94334 eV 2 --> E L_3 + e( 75 - 76) = 35.98687 eV 2 --> E L_3 + e( 77 - 79) = 37.01150 eV 3 --> A_1 L_1 + e( 77 - 79) = 37.01150 eV 3 --> E L_3 + e( 80 - 82) = 37.04352 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.04352 eV 3 --> E L_3 + e( 83 - 83) = 38.85909 eV 1 --> A_1 L_1 + e( 84 - 84) = 38.88864 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.95217 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.95217 eV 3 --> E L_3 + e( 88 - 90) = 41.19877 eV 3 --> A_2 L_2 + e( 88 - 90) = 41.19877 eV 3 --> E L_3 + e( 91 - 93) = 44.12205 eV 3 --> A_1 L_1 + e( 91 - 93) = 44.12205 eV 3 --> E L_3 + e( 94 - 96) = 44.76428 eV 3 --> A_1 L_1 + e( 94 - 96) = 44.76428 eV 3 --> E L_3 + e( 97 - 99) = 49.64903 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.64903 eV 3 --> E L_3 + e(100 -102) = 49.85060 eV 3 --> A_2 L_2 + e(100 -102) = 49.85060 eV 3 --> E L_3 + e(103 -104) = 52.09577 eV 2 --> E L_3 + e(105 -106) = 53.04501 eV 2 --> E L_3 + e(107 -109) = 54.89221 eV 3 --> A_1 L_1 + e(107 -109) = 54.89221 eV 3 --> E L_3 + e(110 -112) = 55.22444 eV 3 --> A_1 L_1 + e(110 -112) = 55.22444 eV 3 --> E L_3 + e(113 -114) = 55.88275 eV 2 --> E L_3 + e(115 -116) = 56.50637 eV 2 --> E L_3 + e(117 -117) = 56.84219 eV 1 --> A_1 L_1 + e(118 -118) = 57.03599 eV 1 --> A_1 L_1 + e(119 -121) = 57.42314 eV 3 --> A_1 L_1 + e(119 -121) = 57.42314 eV 3 --> E L_3 + e(122 -122) = 57.80646 eV 1 --> A_1 L_1 + e(123 -125) = 58.11467 eV 3 --> A_1 L_1 + e(123 -125) = 58.11467 eV 3 --> E L_3 + e(126 -126) = 58.48587 eV 1 --> A_1 L_1 + e(127 -129) = 59.33647 eV 3 --> A_2 L_2 + e(127 -129) = 59.33647 eV 3 --> E L_3 + e(130 -132) = 59.68540 eV 3 --> A_2 L_2 + e(130 -132) = 59.68540 eV 3 --> E L_3 + e(133 -135) = 64.12492 eV 3 --> A_2 L_2 + e(133 -135) = 64.12492 eV 3 --> E L_3 + e(136 -138) = 64.38075 eV 3 --> A_1 L_1 + e(136 -138) = 64.38075 eV 3 --> E L_3 + e(139 -141) = 64.61184 eV 3 --> A_1 L_1 + e(139 -141) = 64.61184 eV 3 --> E L_3 + e(142 -144) = 65.02254 eV 3 --> A_2 L_2 + e(142 -144) = 65.02254 eV 3 --> E L_3 + e(145 -147) = 65.94845 eV 3 --> A_1 L_1 + e(145 -147) = 65.94845 eV 3 --> E L_3 + e(148 -150) = 66.26104 eV 3 --> A_1 L_1 + e(148 -150) = 66.26104 eV 3 --> E L_3 + e(151 -153) = 71.35157 eV 3 --> A_1 L_1 + e(151 -153) = 71.35157 eV 3 --> E L_3 + e(154 -156) = 71.50334 eV 3 --> A_1 L_1 + e(154 -156) = 71.50334 eV 3 --> E L_3 + e(157 -158) = 72.61746 eV 2 --> E L_3 + e(159 -160) = 72.94282 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.25000, 0.25000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 2) = -6.39924 eV 2 --> 2 A_1 L_1 + e( 3 - 8) = -2.09061 eV 6 --> 2 A_1 L_1 + e( 3 - 8) = -2.09061 eV 6 --> 2 E L_3 + e( 9 - 14) = 2.58341 eV 6 --> 2 A_1 L_1 + e( 9 - 14) = 2.58341 eV 6 --> 2 E L_3 + e( 15 - 20) = 6.63771 eV 6 --> 2 A_1 L_1 + e( 15 - 20) = 6.63771 eV 6 --> 2 E L_3 + e( 21 - 22) = 6.78887 eV 2 --> 2 A_1 L_1 + e( 23 - 28) = 8.50112 eV 6 --> 2 A_2 L_2 + e( 23 - 28) = 8.50112 eV 6 --> 2 E L_3 + e( 29 - 32) = 11.64768 eV 4 --> 2 E L_3 + e( 33 - 38) = 19.51755 eV 6 --> 2 A_1 L_1 + e( 33 - 38) = 19.51755 eV 6 --> 2 E L_3 + e( 39 - 42) = 21.22559 eV 4 --> 2 E L_3 + e( 43 - 44) = 21.57189 eV 2 --> 2 A_1 L_1 + e( 45 - 50) = 24.87688 eV 6 --> 2 A_1 L_1 + e( 45 - 50) = 24.87688 eV 6 --> 2 E L_3 + e( 51 - 56) = 26.25342 eV 6 --> 2 A_2 L_2 + e( 51 - 56) = 26.25342 eV 6 --> 2 E L_3 + e( 57 - 62) = 26.75566 eV 6 --> 2 A_1 L_1 + e( 57 - 62) = 26.75566 eV 6 --> 2 E L_3 + e( 63 - 64) = 28.03421 eV 2 --> 2 A_1 L_1 + e( 65 - 70) = 33.74960 eV 6 --> 2 A_1 L_1 + e( 65 - 70) = 33.74960 eV 6 --> 2 E L_3 + e( 71 - 72) = 34.10268 eV 2 --> 2 A_1 L_1 + e( 73 - 76) = 35.95868 eV 4 --> 2 E L_3 + e( 77 - 82) = 37.02855 eV 6 --> 2 A_1 L_1 + e( 77 - 82) = 37.02855 eV 6 --> 2 E L_3 + e( 83 - 84) = 38.87316 eV 2 --> 2 A_1 L_1 + e( 85 - 90) = 41.07265 eV 6 --> 2 A_2 L_2 + e( 85 - 90) = 41.07265 eV 6 --> 2 E L_3 + e( 91 - 96) = 44.44467 eV 6 --> 2 A_1 L_1 + e( 91 - 96) = 44.44467 eV 6 --> 2 E L_3 + e( 97 -102) = 49.75080 eV 6 --> 2 A_2 L_2 + e( 97 -102) = 49.75080 eV 6 --> 2 E L_3 + e(103 -106) = 52.57021 eV 4 --> 2 E L_3 + e(107 -112) = 55.05683 eV 6 --> 2 A_1 L_1 + e(107 -112) = 55.05683 eV 6 --> 2 E L_3 + e(113 -116) = 56.19666 eV 4 --> 2 E L_3 + e(117 -118) = 56.98974 eV 2 --> 2 A_1 L_1 + e(119 -124) = 57.77107 eV 6 --> 2 A_1 L_1 + e(119 -124) = 57.77107 eV 6 --> 2 E L_3 + e(125 -126) = 58.08605 eV 2 --> 2 A_1 L_1 + e(127 -132) = 59.50513 eV 6 --> 2 A_2 L_2 + e(127 -132) = 59.50513 eV 6 --> 2 E L_3 + e(133 -138) = 64.49564 eV 6 --> 2 A_1 L_1 + e(133 -138) = 64.49564 eV 6 --> 2 E L_3 + e(139 -144) = 64.57529 eV 6 --> 2 A_2 L_2 + e(139 -144) = 64.57529 eV 6 --> 2 E L_3 + e(145 -150) = 66.10184 eV 6 --> 2 A_1 L_1 + e(145 -150) = 66.10184 eV 6 --> 2 E L_3 + e(151 -156) = 71.43995 eV 6 --> 2 A_1 L_1 + e(151 -156) = 71.43995 eV 6 --> 2 E L_3 + e(157 -160) = 72.77283 eV 4 --> 2 E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24583, 0.25833, 0.24583 ) + + point group C_s (m) + there are 2 classes + the character table: + + E s +A' 1.00 1.00 +A'' 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + s 2 + + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.39829 eV 2 --> 2 A' + e( 3 - 3) = -2.21940 eV 1 --> A' + e( 4 - 5) = -2.15434 eV 2 --> A' + e( 4 - 5) = -2.15434 eV 2 --> A'' + e( 6 - 7) = -2.02576 eV 2 --> A' + e( 6 - 7) = -2.02576 eV 2 --> A'' + e( 8 - 8) = -1.96269 eV 1 --> A' + e( 9 - 9) = 2.46413 eV 1 --> A' + e( 10 - 11) = 2.52411 eV 2 --> A' + e( 10 - 11) = 2.52411 eV 2 --> A'' + e( 12 - 13) = 2.64466 eV 2 --> A' + e( 12 - 13) = 2.64466 eV 2 --> A'' + e( 14 - 14) = 2.70501 eV 1 --> A' + e( 15 - 15) = 6.53036 eV 1 --> A' + e( 16 - 17) = 6.58334 eV 2 --> A' + e( 16 - 17) = 6.58334 eV 2 --> A'' + e( 18 - 19) = 6.69077 eV 2 --> A' + e( 18 - 19) = 6.69077 eV 2 --> A'' + e( 20 - 20) = 6.74546 eV 1 --> A' + e( 21 - 22) = 6.78928 eV 2 --> 2 A' + e( 23 - 24) = 8.49624 eV 2 --> A' + e( 23 - 24) = 8.49624 eV 2 --> A'' + e( 25 - 25) = 8.49724 eV 1 --> A'' + e( 26 - 27) = 8.50109 eV 2 --> A' + e( 26 - 27) = 8.50109 eV 2 --> A'' + e( 28 - 28) = 8.50673 eV 1 --> A'' + e( 29 - 29) = 11.59250 eV 1 --> A' + e( 30 - 30) = 11.59545 eV 1 --> A'' + e( 31 - 31) = 11.69285 eV 1 --> A' + e( 32 - 32) = 11.69683 eV 1 --> A'' + e( 33 - 33) = 19.50811 eV 1 --> A' + e( 34 - 35) = 19.51756 eV 2 --> A' + e( 34 - 35) = 19.51756 eV 2 --> A'' + e( 36 - 36) = 19.52662 eV 1 --> A' + e( 37 - 38) = 19.52705 eV 2 --> A' + e( 37 - 38) = 19.52705 eV 2 --> A'' + e( 39 - 39) = 21.16559 eV 1 --> A' + e( 40 - 40) = 21.16970 eV 1 --> A'' + e( 41 - 41) = 21.28286 eV 1 --> A' + e( 42 - 42) = 21.28658 eV 1 --> A'' + e( 43 - 44) = 21.57600 eV 2 --> 2 A' + e( 45 - 45) = 24.79155 eV 1 --> A' + e( 46 - 47) = 24.83348 eV 2 --> A' + e( 46 - 47) = 24.83348 eV 2 --> A'' + e( 48 - 49) = 24.92024 eV 2 --> A' + e( 48 - 49) = 24.92024 eV 2 --> A'' + e( 50 - 50) = 24.96456 eV 1 --> A' + e( 51 - 52) = 26.22462 eV 2 --> A' + e( 51 - 52) = 26.22462 eV 2 --> A'' + e( 53 - 53) = 26.23070 eV 1 --> A'' + e( 54 - 55) = 26.24720 eV 2 --> A' + e( 54 - 55) = 26.24720 eV 2 --> A'' + e( 56 - 56) = 26.27379 eV 1 --> A'' + e( 57 - 57) = 26.69538 eV 1 --> A' + e( 58 - 59) = 26.74287 eV 2 --> A' + e( 58 - 59) = 26.74287 eV 2 --> A'' + e( 60 - 61) = 26.80187 eV 2 --> A' + e( 60 - 61) = 26.80187 eV 2 --> A'' + e( 62 - 62) = 26.81514 eV 1 --> A' + e( 63 - 63) = 28.03065 eV 1 --> A' + e( 64 - 64) = 28.03083 eV 1 --> A' + e( 65 - 65) = 33.62924 eV 1 --> A' + e( 66 - 67) = 33.68791 eV 2 --> A' + e( 66 - 67) = 33.68791 eV 2 --> A'' + e( 68 - 69) = 33.80558 eV 2 --> A' + e( 68 - 69) = 33.80558 eV 2 --> A'' + e( 70 - 70) = 33.86489 eV 1 --> A' + e( 71 - 72) = 34.10409 eV 2 --> 2 A' + e( 73 - 73) = 35.81473 eV 1 --> A' + e( 74 - 74) = 35.81850 eV 1 --> A'' + e( 75 - 75) = 36.09728 eV 1 --> A' + e( 76 - 76) = 36.10197 eV 1 --> A'' + e( 77 - 77) = 36.94651 eV 1 --> A' + e( 78 - 79) = 36.98599 eV 2 --> A' + e( 78 - 79) = 36.98599 eV 2 --> A'' + e( 80 - 81) = 37.06659 eV 2 --> A' + e( 80 - 81) = 37.06659 eV 2 --> A'' + e( 82 - 82) = 37.10308 eV 1 --> A' + e( 83 - 83) = 38.88244 eV 1 --> A' + e( 84 - 84) = 38.88322 eV 1 --> A' + e( 85 - 85) = 40.91075 eV 1 --> A'' + e( 86 - 87) = 40.99480 eV 2 --> A' + e( 86 - 87) = 40.99480 eV 2 --> A'' + e( 88 - 89) = 41.15237 eV 2 --> A' + e( 88 - 89) = 41.15237 eV 2 --> A'' + e( 90 - 90) = 41.22687 eV 1 --> A'' + e( 91 - 91) = 44.37101 eV 1 --> A' + e( 92 - 93) = 44.40607 eV 2 --> A' + e( 92 - 93) = 44.40607 eV 2 --> A'' + e( 94 - 95) = 44.48068 eV 2 --> A' + e( 94 - 95) = 44.48068 eV 2 --> A'' + e( 96 - 96) = 44.52099 eV 1 --> A' + e( 97 - 97) = 49.63915 eV 1 --> A'' + e( 98 - 99) = 49.70106 eV 2 --> A' + e( 98 - 99) = 49.70106 eV 2 --> A'' + e(100 -101) = 49.81897 eV 2 --> A' + e(100 -101) = 49.81897 eV 2 --> A'' + e(102 -102) = 49.87479 eV 1 --> A'' + e(103 -103) = 52.40813 eV 1 --> A' + e(104 -104) = 52.41615 eV 1 --> A'' + e(105 -105) = 52.71839 eV 1 --> A' + e(106 -106) = 52.72742 eV 1 --> A'' + e(107 -107) = 55.00252 eV 1 --> A' + e(108 -109) = 55.02648 eV 2 --> A' + e(108 -109) = 55.02648 eV 2 --> A'' + e(110 -111) = 55.07822 eV 2 --> A' + e(110 -111) = 55.07822 eV 2 --> A'' + e(112 -112) = 55.10520 eV 1 --> A' + e(113 -113) = 56.09212 eV 1 --> A' + e(114 -114) = 56.09440 eV 1 --> A'' + e(115 -115) = 56.29472 eV 1 --> A' + e(116 -116) = 56.29783 eV 1 --> A'' + e(117 -117) = 56.99606 eV 1 --> A' + e(118 -118) = 56.99709 eV 1 --> A' + e(119 -119) = 57.75642 eV 1 --> A' + e(120 -121) = 57.75944 eV 2 --> A' + e(120 -121) = 57.75944 eV 2 --> A'' + e(122 -123) = 57.77606 eV 2 --> A' + e(122 -123) = 57.77606 eV 2 --> A'' + e(124 -124) = 57.78817 eV 1 --> A' + e(125 -125) = 58.08990 eV 1 --> A' + e(126 -126) = 58.09013 eV 1 --> A' + e(127 -127) = 59.15381 eV 1 --> A'' + e(128 -129) = 59.33180 eV 2 --> A' + e(128 -129) = 59.33180 eV 2 --> A'' + e(130 -131) = 59.68260 eV 2 --> A' + e(130 -131) = 59.68260 eV 2 --> A'' + e(132 -132) = 59.85724 eV 1 --> A'' + e(133 -133) = 64.20801 eV 1 --> A' + e(134 -135) = 64.35701 eV 2 --> A' + e(134 -135) = 64.35701 eV 2 --> A'' + e(136 -136) = 64.50944 eV 1 --> A'' + e(137 -138) = 64.52428 eV 2 --> A' + e(137 -138) = 64.52428 eV 2 --> A'' + e(139 -140) = 64.62006 eV 2 --> A' + e(139 -140) = 64.62006 eV 2 --> A'' + e(141 -142) = 64.63552 eV 2 --> A' + e(141 -142) = 64.63552 eV 2 --> A'' + e(143 -143) = 64.64274 eV 1 --> A'' + e(144 -144) = 64.69008 eV 1 --> A' + e(145 -145) = 65.93788 eV 1 --> A' + e(146 -147) = 66.00430 eV 2 --> A' + e(146 -147) = 66.00430 eV 2 --> A'' + e(148 -149) = 66.22227 eV 2 --> A' + e(148 -149) = 66.22227 eV 2 --> A'' + e(150 -150) = 66.35678 eV 1 --> A' + e(151 -151) = 71.18896 eV 1 --> A' + e(152 -153) = 71.31093 eV 2 --> A' + e(152 -153) = 71.31093 eV 2 --> A'' + e(154 -155) = 71.55832 eV 2 --> A' + e(154 -155) = 71.55832 eV 2 --> A'' + e(156 -156) = 71.68381 eV 1 --> A' + e(157 -157) = 72.74490 eV 1 --> A'' + e(158 -158) = 72.74637 eV 1 --> A' + e(159 -159) = 72.79423 eV 1 --> A'' + e(160 -160) = 72.79583 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24167, 0.26667, 0.24167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.39546 eV 2 --> 2 A' + e( 3 - 3) = -2.34840 eV 1 --> A' + e( 4 - 5) = -2.21688 eV 2 --> A' + e( 4 - 5) = -2.21688 eV 2 --> A'' + e( 6 - 7) = -1.96009 eV 2 --> A' + e( 6 - 7) = -1.96009 eV 2 --> A'' + e( 8 - 8) = -1.83531 eV 1 --> A' + e( 9 - 9) = 2.34898 eV 1 --> A' + e( 10 - 11) = 2.46656 eV 2 --> A' + e( 10 - 11) = 2.46656 eV 2 --> A'' + e( 12 - 13) = 2.70709 eV 2 --> A' + e( 12 - 13) = 2.70709 eV 2 --> A'' + e( 14 - 14) = 2.82995 eV 1 --> A' + e( 15 - 15) = 6.42365 eV 1 --> A' + e( 16 - 17) = 6.52790 eV 2 --> A' + e( 16 - 17) = 6.52790 eV 2 --> A'' + e( 18 - 19) = 6.74192 eV 2 --> A' + e( 18 - 19) = 6.74192 eV 2 --> A'' + e( 20 - 20) = 6.79044 eV 1 --> A' + e( 21 - 21) = 6.79068 eV 1 --> A' + e( 22 - 22) = 6.85332 eV 1 --> A' + e( 23 - 24) = 8.48618 eV 2 --> A' + e( 23 - 24) = 8.48618 eV 2 --> A'' + e( 25 - 25) = 8.49509 eV 1 --> A'' + e( 26 - 27) = 8.49652 eV 2 --> A' + e( 26 - 27) = 8.49652 eV 2 --> A'' + e( 28 - 28) = 8.51409 eV 1 --> A'' + e( 29 - 29) = 11.52789 eV 1 --> A' + e( 30 - 30) = 11.54030 eV 1 --> A'' + e( 31 - 31) = 11.72991 eV 1 --> A' + e( 32 - 32) = 11.74119 eV 1 --> A'' + e( 33 - 33) = 19.49784 eV 1 --> A' + e( 34 - 35) = 19.52657 eV 2 --> A' + e( 34 - 35) = 19.52657 eV 2 --> A'' + e( 36 - 36) = 19.53634 eV 1 --> A' + e( 37 - 38) = 19.54572 eV 2 --> A' + e( 37 - 38) = 19.54572 eV 2 --> A'' + e( 39 - 39) = 21.10341 eV 1 --> A' + e( 40 - 40) = 21.11860 eV 1 --> A'' + e( 41 - 41) = 21.33774 eV 1 --> A' + e( 42 - 42) = 21.35255 eV 1 --> A'' + e( 43 - 43) = 21.58769 eV 1 --> A' + e( 44 - 44) = 21.58889 eV 1 --> A' + e( 45 - 45) = 24.71038 eV 1 --> A' + e( 46 - 47) = 24.78973 eV 2 --> A' + e( 46 - 47) = 24.78973 eV 2 --> A'' + e( 48 - 49) = 24.96284 eV 2 --> A' + e( 48 - 49) = 24.96284 eV 2 --> A'' + e( 50 - 50) = 25.05660 eV 1 --> A' + e( 51 - 52) = 26.16423 eV 2 --> A' + e( 51 - 52) = 26.16423 eV 2 --> A'' + e( 53 - 53) = 26.20524 eV 1 --> A'' + e( 54 - 55) = 26.21361 eV 2 --> A' + e( 54 - 55) = 26.21361 eV 2 --> A'' + e( 56 - 56) = 26.29203 eV 1 --> A'' + e( 57 - 57) = 26.63444 eV 1 --> A' + e( 58 - 59) = 26.75985 eV 2 --> A' + e( 58 - 59) = 26.75985 eV 2 --> A'' + e( 60 - 61) = 26.87368 eV 2 --> A' + e( 60 - 61) = 26.87368 eV 2 --> A'' + e( 62 - 62) = 26.87424 eV 1 --> A' + e( 63 - 63) = 28.01941 eV 1 --> A' + e( 64 - 64) = 28.01964 eV 1 --> A' + e( 65 - 65) = 33.50557 eV 1 --> A' + e( 66 - 67) = 33.62004 eV 2 --> A' + e( 66 - 67) = 33.62004 eV 2 --> A'' + e( 68 - 69) = 33.85548 eV 2 --> A' + e( 68 - 69) = 33.85548 eV 2 --> A'' + e( 70 - 70) = 33.97551 eV 1 --> A' + e( 71 - 71) = 34.10825 eV 1 --> A' + e( 72 - 72) = 34.10841 eV 1 --> A' + e( 73 - 73) = 35.66824 eV 1 --> A' + e( 74 - 74) = 35.68153 eV 1 --> A'' + e( 75 - 75) = 36.22763 eV 1 --> A' + e( 76 - 76) = 36.24829 eV 1 --> A'' + e( 77 - 77) = 36.86024 eV 1 --> A' + e( 78 - 79) = 36.93752 eV 2 --> A' + e( 78 - 79) = 36.93752 eV 2 --> A'' + e( 80 - 81) = 37.09603 eV 2 --> A' + e( 80 - 81) = 37.09603 eV 2 --> A'' + e( 82 - 82) = 37.18069 eV 1 --> A' + e( 83 - 83) = 38.90888 eV 1 --> A' + e( 84 - 84) = 38.91474 eV 1 --> A' + e( 85 - 85) = 40.74239 eV 1 --> A'' + e( 86 - 87) = 40.92062 eV 2 --> A' + e( 86 - 87) = 40.92062 eV 2 --> A'' + e( 88 - 89) = 41.23171 eV 2 --> A' + e( 88 - 89) = 41.23171 eV 2 --> A'' + e( 90 - 90) = 41.37211 eV 1 --> A'' + e( 91 - 91) = 44.30140 eV 1 --> A' + e( 92 - 93) = 44.36571 eV 2 --> A' + e( 92 - 93) = 44.36571 eV 2 --> A'' + e( 94 - 95) = 44.51294 eV 2 --> A' + e( 94 - 95) = 44.51294 eV 2 --> A'' + e( 96 - 96) = 44.60148 eV 1 --> A' + e( 97 - 97) = 49.54103 eV 1 --> A'' + e( 98 - 99) = 49.66991 eV 2 --> A' + e( 98 - 99) = 49.66991 eV 2 --> A'' + e(100 -101) = 49.90502 eV 2 --> A' + e(100 -101) = 49.90502 eV 2 --> A'' + e(102 -102) = 50.00990 eV 1 --> A'' + e(103 -103) = 52.23390 eV 1 --> A' + e(104 -104) = 52.26529 eV 1 --> A'' + e(105 -105) = 52.85229 eV 1 --> A' + e(106 -106) = 52.88696 eV 1 --> A'' + e(107 -107) = 54.94336 eV 1 --> A' + e(108 -109) = 54.98569 eV 2 --> A' + e(108 -109) = 54.98569 eV 2 --> A'' + e(110 -111) = 55.09133 eV 2 --> A' + e(110 -111) = 55.09133 eV 2 --> A'' + e(112 -112) = 55.14756 eV 1 --> A' + e(113 -113) = 55.98354 eV 1 --> A' + e(114 -114) = 55.99119 eV 1 --> A'' + e(115 -115) = 56.38364 eV 1 --> A' + e(116 -116) = 56.39772 eV 1 --> A'' + e(117 -117) = 57.01257 eV 1 --> A' + e(118 -118) = 57.02065 eV 1 --> A' + e(119 -120) = 57.73906 eV 2 --> A' + e(119 -120) = 57.73906 eV 2 --> A'' + e(121 -121) = 57.74486 eV 1 --> A' + e(122 -123) = 57.77585 eV 2 --> A' + e(122 -123) = 57.77585 eV 2 --> A'' + e(124 -124) = 57.80780 eV 1 --> A' + e(125 -125) = 58.10100 eV 1 --> A' + e(126 -126) = 58.10331 eV 1 --> A' + e(127 -127) = 58.80348 eV 1 --> A'' + e(128 -129) = 59.16564 eV 2 --> A' + e(128 -129) = 59.16564 eV 2 --> A'' + e(130 -131) = 59.86147 eV 2 --> A' + e(130 -131) = 59.86147 eV 2 --> A'' + e(132 -132) = 60.20990 eV 1 --> A'' + e(133 -133) = 63.87755 eV 1 --> A' + e(134 -135) = 64.21209 eV 2 --> A' + e(134 -135) = 64.21209 eV 2 --> A'' + e(136 -136) = 64.44531 eV 1 --> A'' + e(137 -138) = 64.49092 eV 2 --> A' + e(137 -138) = 64.49092 eV 2 --> A'' + e(139 -140) = 64.67387 eV 2 --> A' + e(139 -140) = 64.67387 eV 2 --> A'' + e(141 -141) = 64.71164 eV 1 --> A'' + e(142 -142) = 64.71713 eV 1 --> A' + e(143 -144) = 64.73995 eV 2 --> A' + e(143 -144) = 64.73995 eV 2 --> A'' + e(145 -145) = 65.94000 eV 1 --> A' + e(146 -147) = 65.94193 eV 2 --> A' + e(146 -147) = 65.94193 eV 2 --> A'' + e(148 -149) = 66.35757 eV 2 --> A' + e(148 -149) = 66.35757 eV 2 --> A'' + e(150 -150) = 66.65268 eV 1 --> A' + e(151 -151) = 70.93517 eV 1 --> A' + e(152 -153) = 71.17144 eV 2 --> A' + e(152 -153) = 71.17144 eV 2 --> A'' + e(154 -155) = 71.66430 eV 2 --> A' + e(154 -155) = 71.66430 eV 2 --> A'' + e(156 -156) = 71.91580 eV 1 --> A' + e(157 -157) = 72.71027 eV 1 --> A'' + e(158 -158) = 72.71599 eV 1 --> A' + e(159 -159) = 72.80919 eV 1 --> A'' + e(160 -160) = 72.81596 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23750, 0.27500, 0.23750 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.39073 eV 2 --> 2 A' + e( 3 - 3) = -2.47735 eV 1 --> A' + e( 4 - 5) = -2.27820 eV 2 --> A' + e( 4 - 5) = -2.27820 eV 2 --> A'' + e( 6 - 7) = -1.89326 eV 2 --> A' + e( 6 - 7) = -1.89326 eV 2 --> A'' + e( 8 - 8) = -1.70922 eV 1 --> A' + e( 9 - 9) = 2.23832 eV 1 --> A' + e( 10 - 11) = 2.41124 eV 2 --> A' + e( 10 - 11) = 2.41124 eV 2 --> A'' + e( 12 - 13) = 2.77207 eV 2 --> A' + e( 12 - 13) = 2.77207 eV 2 --> A'' + e( 14 - 14) = 2.95794 eV 1 --> A' + e( 15 - 15) = 6.31770 eV 1 --> A' + e( 16 - 17) = 6.47179 eV 2 --> A' + e( 16 - 17) = 6.47179 eV 2 --> A'' + e( 18 - 19) = 6.79117 eV 2 --> A' + e( 18 - 19) = 6.79117 eV 2 --> A'' + e( 20 - 20) = 6.79282 eV 1 --> A' + e( 21 - 21) = 6.79300 eV 1 --> A' + e( 22 - 22) = 6.96195 eV 1 --> A' + e( 23 - 24) = 8.47096 eV 2 --> A' + e( 23 - 24) = 8.47096 eV 2 --> A'' + e( 25 - 26) = 8.48792 eV 2 --> A' + e( 25 - 26) = 8.48792 eV 2 --> A'' + e( 27 - 27) = 8.49469 eV 1 --> A'' + e( 28 - 28) = 8.52320 eV 1 --> A'' + e( 29 - 29) = 11.45533 eV 1 --> A' + e( 30 - 30) = 11.48237 eV 1 --> A'' + e( 31 - 31) = 11.75778 eV 1 --> A' + e( 32 - 32) = 11.78375 eV 1 --> A'' + e( 33 - 33) = 19.48822 eV 1 --> A' + e( 34 - 35) = 19.54522 eV 2 --> A' + e( 34 - 35) = 19.54522 eV 2 --> A'' + e( 36 - 36) = 19.54670 eV 1 --> A' + e( 37 - 38) = 19.57425 eV 2 --> A' + e( 37 - 38) = 19.57425 eV 2 --> A'' + e( 39 - 39) = 21.03878 eV 1 --> A' + e( 40 - 40) = 21.07321 eV 1 --> A'' + e( 41 - 41) = 21.39123 eV 1 --> A' + e( 42 - 42) = 21.42337 eV 1 --> A'' + e( 43 - 43) = 21.60663 eV 1 --> A' + e( 44 - 44) = 21.61043 eV 1 --> A' + e( 45 - 45) = 24.63341 eV 1 --> A' + e( 46 - 47) = 24.74655 eV 2 --> A' + e( 46 - 47) = 24.74655 eV 2 --> A'' + e( 48 - 49) = 25.00498 eV 2 --> A' + e( 48 - 49) = 25.00498 eV 2 --> A'' + e( 50 - 50) = 25.15191 eV 1 --> A' + e( 51 - 52) = 26.08378 eV 2 --> A' + e( 51 - 52) = 26.08378 eV 2 --> A'' + e( 53 - 54) = 26.16329 eV 2 --> A' + e( 53 - 54) = 26.16329 eV 2 --> A'' + e( 55 - 55) = 26.17813 eV 1 --> A'' + e( 56 - 56) = 26.30804 eV 1 --> A'' + e( 57 - 57) = 26.57284 eV 1 --> A' + e( 58 - 59) = 26.79574 eV 2 --> A' + e( 58 - 59) = 26.79574 eV 2 --> A'' + e( 60 - 60) = 26.93319 eV 1 --> A' + e( 61 - 62) = 26.96170 eV 2 --> A' + e( 61 - 62) = 26.96170 eV 2 --> A'' + e( 63 - 63) = 28.00066 eV 1 --> A' + e( 64 - 64) = 28.00380 eV 1 --> A' + e( 65 - 65) = 33.38191 eV 1 --> A' + e( 66 - 67) = 33.54715 eV 2 --> A' + e( 66 - 67) = 33.54715 eV 2 --> A'' + e( 68 - 69) = 33.90035 eV 2 --> A' + e( 68 - 69) = 33.90035 eV 2 --> A'' + e( 70 - 70) = 34.08198 eV 1 --> A' + e( 71 - 71) = 34.11511 eV 1 --> A' + e( 72 - 72) = 34.11562 eV 1 --> A' + e( 73 - 73) = 35.52171 eV 1 --> A' + e( 74 - 74) = 35.54785 eV 1 --> A'' + e( 75 - 75) = 36.34701 eV 1 --> A' + e( 76 - 76) = 36.39757 eV 1 --> A'' + e( 77 - 77) = 36.77511 eV 1 --> A' + e( 78 - 79) = 36.88703 eV 2 --> A' + e( 78 - 79) = 36.88703 eV 2 --> A'' + e( 80 - 81) = 37.12267 eV 2 --> A' + e( 80 - 81) = 37.12267 eV 2 --> A'' + e( 82 - 82) = 37.25635 eV 1 --> A' + e( 83 - 83) = 38.95050 eV 1 --> A' + e( 84 - 84) = 38.97036 eV 1 --> A' + e( 85 - 85) = 40.56869 eV 1 --> A'' + e( 86 - 87) = 40.85196 eV 2 --> A' + e( 86 - 87) = 40.85196 eV 2 --> A'' + e( 88 - 89) = 41.30844 eV 2 --> A' + e( 88 - 89) = 41.30844 eV 2 --> A'' + e( 90 - 90) = 41.50754 eV 1 --> A'' + e( 91 - 91) = 44.23562 eV 1 --> A' + e( 92 - 93) = 44.32673 eV 2 --> A' + e( 92 - 93) = 44.32673 eV 2 --> A'' + e( 94 - 95) = 44.54167 eV 2 --> A' + e( 94 - 95) = 44.54167 eV 2 --> A'' + e( 96 - 96) = 44.68597 eV 1 --> A' + e( 97 - 97) = 49.45777 eV 1 --> A'' + e( 98 - 99) = 49.65727 eV 2 --> A' + e( 98 - 99) = 49.65727 eV 2 --> A'' + e(100 -101) = 50.00828 eV 2 --> A' + e(100 -101) = 50.00828 eV 2 --> A'' + e(102 -102) = 50.15496 eV 1 --> A'' + e(103 -103) = 52.04971 eV 1 --> A' + e(104 -104) = 52.11765 eV 1 --> A'' + e(105 -105) = 52.97023 eV 1 --> A' + e(106 -106) = 53.05037 eV 1 --> A'' + e(107 -107) = 54.88115 eV 1 --> A' + e(108 -109) = 54.93486 eV 2 --> A' + e(108 -109) = 54.93486 eV 2 --> A'' + e(110 -111) = 55.09756 eV 2 --> A' + e(110 -111) = 55.09756 eV 2 --> A'' + e(112 -112) = 55.18307 eV 1 --> A' + e(113 -113) = 55.87285 eV 1 --> A' + e(114 -114) = 55.88721 eV 1 --> A'' + e(115 -115) = 56.46147 eV 1 --> A' + e(116 -116) = 56.49616 eV 1 --> A'' + e(117 -117) = 57.03625 eV 1 --> A' + e(118 -118) = 57.06113 eV 1 --> A' + e(119 -120) = 57.70801 eV 2 --> A' + e(119 -120) = 57.70801 eV 2 --> A'' + e(121 -121) = 57.73693 eV 1 --> A' + e(122 -123) = 57.77216 eV 2 --> A' + e(122 -123) = 57.77216 eV 2 --> A'' + e(124 -124) = 57.82936 eV 1 --> A' + e(125 -125) = 58.12031 eV 1 --> A' + e(126 -126) = 58.12764 eV 1 --> A' + e(127 -127) = 58.45432 eV 1 --> A'' + e(128 -129) = 59.00999 eV 2 --> A' + e(128 -129) = 59.00999 eV 2 --> A'' + e(130 -131) = 60.03952 eV 2 --> A' + e(130 -131) = 60.03952 eV 2 --> A'' + e(132 -132) = 60.56286 eV 1 --> A'' + e(133 -133) = 63.52547 eV 1 --> A' + e(134 -135) = 64.06963 eV 2 --> A' + e(134 -135) = 64.06963 eV 2 --> A'' + e(136 -136) = 64.38296 eV 1 --> A'' + e(137 -138) = 64.46393 eV 2 --> A' + e(137 -138) = 64.46393 eV 2 --> A'' + e(139 -139) = 64.57987 eV 1 --> A' + e(140 -141) = 64.73382 eV 2 --> A' + e(140 -141) = 64.73382 eV 2 --> A'' + e(142 -142) = 64.78246 eV 1 --> A'' + e(143 -144) = 64.80522 eV 2 --> A' + e(143 -144) = 64.80522 eV 2 --> A'' + e(145 -146) = 65.93006 eV 2 --> A' + e(145 -146) = 65.93006 eV 2 --> A'' + e(147 -147) = 66.10518 eV 1 --> A' + e(148 -149) = 66.50324 eV 2 --> A' + e(148 -149) = 66.50324 eV 2 --> A'' + e(150 -150) = 66.96732 eV 1 --> A' + e(151 -151) = 70.68149 eV 1 --> A' + e(152 -153) = 71.02358 eV 2 --> A' + e(152 -153) = 71.02358 eV 2 --> A'' + e(154 -155) = 71.75952 eV 2 --> A' + e(154 -155) = 71.75952 eV 2 --> A'' + e(156 -156) = 72.13726 eV 1 --> A' + e(157 -157) = 72.66874 eV 1 --> A'' + e(158 -158) = 72.68131 eV 1 --> A' + e(159 -159) = 72.81782 eV 1 --> A'' + e(160 -160) = 72.83386 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23333, 0.28333, 0.23333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.38411 eV 2 --> 2 A' + e( 3 - 3) = -2.60604 eV 1 --> A' + e( 4 - 5) = -2.33826 eV 2 --> A' + e( 4 - 5) = -2.33826 eV 2 --> A'' + e( 6 - 7) = -1.82536 eV 2 --> A' + e( 6 - 7) = -1.82536 eV 2 --> A'' + e( 8 - 8) = -1.58503 eV 1 --> A' + e( 9 - 9) = 2.13186 eV 1 --> A' + e( 10 - 11) = 2.35827 eV 2 --> A' + e( 10 - 11) = 2.35827 eV 2 --> A'' + e( 12 - 13) = 2.83886 eV 2 --> A' + e( 12 - 13) = 2.83886 eV 2 --> A'' + e( 14 - 14) = 3.08851 eV 1 --> A' + e( 15 - 15) = 6.21223 eV 1 --> A' + e( 16 - 17) = 6.41516 eV 2 --> A' + e( 16 - 17) = 6.41516 eV 2 --> A'' + e( 18 - 19) = 6.79617 eV 2 --> 2 A' + e( 20 - 21) = 6.83773 eV 2 --> A' + e( 20 - 21) = 6.83773 eV 2 --> A'' + e( 22 - 22) = 7.07092 eV 1 --> A' + e( 23 - 24) = 8.45015 eV 2 --> A' + e( 23 - 24) = 8.45015 eV 2 --> A'' + e( 25 - 26) = 8.47594 eV 2 --> A' + e( 25 - 26) = 8.47594 eV 2 --> A'' + e( 27 - 27) = 8.49595 eV 1 --> A'' + e( 28 - 28) = 8.53406 eV 1 --> A'' + e( 29 - 29) = 11.37446 eV 1 --> A' + e( 30 - 30) = 11.42183 eV 1 --> A'' + e( 31 - 31) = 11.77646 eV 1 --> A' + e( 32 - 32) = 11.82285 eV 1 --> A'' + e( 33 - 33) = 19.47833 eV 1 --> A' + e( 34 - 34) = 19.55685 eV 1 --> A' + e( 35 - 36) = 19.57291 eV 2 --> A' + e( 35 - 36) = 19.57291 eV 2 --> A'' + e( 37 - 38) = 19.61249 eV 2 --> A' + e( 37 - 38) = 19.61249 eV 2 --> A'' + e( 39 - 39) = 20.97185 eV 1 --> A' + e( 40 - 40) = 21.03317 eV 1 --> A'' + e( 41 - 41) = 21.44397 eV 1 --> A' + e( 42 - 42) = 21.49892 eV 1 --> A'' + e( 43 - 43) = 21.63140 eV 1 --> A' + e( 44 - 44) = 21.64065 eV 1 --> A' + e( 45 - 45) = 24.56074 eV 1 --> A' + e( 46 - 47) = 24.70343 eV 2 --> A' + e( 46 - 47) = 24.70343 eV 2 --> A'' + e( 48 - 49) = 25.04624 eV 2 --> A' + e( 48 - 49) = 25.04624 eV 2 --> A'' + e( 50 - 50) = 25.24871 eV 1 --> A' + e( 51 - 52) = 25.99236 eV 2 --> A' + e( 51 - 52) = 25.99236 eV 2 --> A'' + e( 53 - 54) = 26.10384 eV 2 --> A' + e( 53 - 54) = 26.10384 eV 2 --> A'' + e( 55 - 55) = 26.14886 eV 1 --> A'' + e( 56 - 56) = 26.32158 eV 1 --> A'' + e( 57 - 57) = 26.51053 eV 1 --> A' + e( 58 - 59) = 26.84140 eV 2 --> A' + e( 58 - 59) = 26.84140 eV 2 --> A'' + e( 60 - 60) = 26.99123 eV 1 --> A' + e( 61 - 62) = 27.05719 eV 2 --> A' + e( 61 - 62) = 27.05719 eV 2 --> A'' + e( 63 - 63) = 27.97325 eV 1 --> A' + e( 64 - 64) = 27.98290 eV 1 --> A' + e( 65 - 65) = 33.25018 eV 1 --> A' + e( 66 - 67) = 33.47031 eV 2 --> A' + e( 66 - 67) = 33.47031 eV 2 --> A'' + e( 68 - 69) = 33.93989 eV 2 --> A' + e( 68 - 69) = 33.93989 eV 2 --> A'' + e( 70 - 70) = 34.12453 eV 1 --> A' + e( 71 - 71) = 34.12571 eV 1 --> A' + e( 72 - 72) = 34.18361 eV 1 --> A' + e( 73 - 73) = 35.37734 eV 1 --> A' + e( 74 - 74) = 35.41756 eV 1 --> A'' + e( 75 - 75) = 36.45315 eV 1 --> A' + e( 76 - 76) = 36.54971 eV 1 --> A'' + e( 77 - 77) = 36.68848 eV 1 --> A' + e( 78 - 79) = 36.83312 eV 2 --> A' + e( 78 - 79) = 36.83312 eV 2 --> A'' + e( 80 - 81) = 37.14532 eV 2 --> A' + e( 80 - 81) = 37.14532 eV 2 --> A'' + e( 82 - 82) = 37.32538 eV 1 --> A' + e( 83 - 83) = 39.00563 eV 1 --> A' + e( 84 - 84) = 39.05157 eV 1 --> A' + e( 85 - 85) = 40.39054 eV 1 --> A'' + e( 86 - 87) = 40.78940 eV 2 --> A' + e( 86 - 87) = 40.78940 eV 2 --> A'' + e( 88 - 89) = 41.37970 eV 2 --> A' + e( 88 - 89) = 41.37970 eV 2 --> A'' + e( 90 - 90) = 41.63186 eV 1 --> A'' + e( 91 - 91) = 44.17347 eV 1 --> A' + e( 92 - 93) = 44.29109 eV 2 --> A' + e( 92 - 93) = 44.29109 eV 2 --> A'' + e( 94 - 95) = 44.56653 eV 2 --> A' + e( 94 - 95) = 44.56653 eV 2 --> A'' + e( 96 - 96) = 44.77318 eV 1 --> A' + e( 97 - 97) = 49.39048 eV 1 --> A'' + e( 98 - 99) = 49.66270 eV 2 --> A' + e( 98 - 99) = 49.66270 eV 2 --> A'' + e(100 -101) = 50.12765 eV 2 --> A' + e(100 -101) = 50.12765 eV 2 --> A'' + e(102 -102) = 50.30875 eV 1 --> A'' + e(103 -103) = 51.85674 eV 1 --> A' + e(104 -104) = 51.97327 eV 1 --> A'' + e(105 -105) = 53.07141 eV 1 --> A' + e(106 -106) = 53.21683 eV 1 --> A'' + e(107 -107) = 54.81613 eV 1 --> A' + e(108 -109) = 54.87259 eV 2 --> A' + e(108 -109) = 54.87259 eV 2 --> A'' + e(110 -111) = 55.09732 eV 2 --> A' + e(110 -111) = 55.09732 eV 2 --> A'' + e(112 -112) = 55.21008 eV 1 --> A' + e(113 -113) = 55.76143 eV 1 --> A' + e(114 -114) = 55.78259 eV 1 --> A'' + e(115 -115) = 56.52797 eV 1 --> A' + e(116 -116) = 56.59295 eV 1 --> A'' + e(117 -117) = 57.06360 eV 1 --> A' + e(118 -118) = 57.11614 eV 1 --> A' + e(119 -120) = 57.66370 eV 2 --> A' + e(119 -120) = 57.66370 eV 2 --> A'' + e(121 -121) = 57.73264 eV 1 --> A' + e(122 -123) = 57.76565 eV 2 --> A' + e(122 -123) = 57.76565 eV 2 --> A'' + e(124 -124) = 57.85158 eV 1 --> A' + e(125 -125) = 58.10650 eV 1 --> A'' + e(126 -126) = 58.14827 eV 1 --> A' + e(127 -127) = 58.16618 eV 1 --> A' + e(128 -129) = 58.86830 eV 2 --> A' + e(128 -129) = 58.86830 eV 2 --> A'' + e(130 -131) = 60.21420 eV 2 --> A' + e(130 -131) = 60.21420 eV 2 --> A'' + e(132 -132) = 60.91572 eV 1 --> A'' + e(133 -133) = 63.16106 eV 1 --> A' + e(134 -135) = 63.93290 eV 2 --> A' + e(134 -135) = 63.93290 eV 2 --> A'' + e(136 -136) = 64.32239 eV 1 --> A'' + e(137 -137) = 64.35932 eV 1 --> A' + e(138 -139) = 64.44388 eV 2 --> A' + e(138 -139) = 64.44388 eV 2 --> A'' + e(140 -141) = 64.79929 eV 2 --> A' + e(140 -141) = 64.79929 eV 2 --> A'' + e(142 -143) = 64.81949 eV 2 --> A' + e(142 -143) = 64.81949 eV 2 --> A'' + e(144 -144) = 64.85503 eV 1 --> A'' + e(145 -146) = 65.97873 eV 2 --> A' + e(145 -146) = 65.97873 eV 2 --> A'' + e(147 -147) = 66.34915 eV 1 --> A' + e(148 -149) = 66.65620 eV 2 --> A' + e(148 -149) = 66.65620 eV 2 --> A'' + e(150 -150) = 67.28972 eV 1 --> A' + e(151 -151) = 70.43085 eV 1 --> A' + e(152 -153) = 70.86794 eV 2 --> A' + e(152 -153) = 70.86794 eV 2 --> A'' + e(154 -155) = 71.84259 eV 2 --> A' + e(154 -155) = 71.84259 eV 2 --> A'' + e(156 -156) = 72.34282 eV 1 --> A' + e(157 -157) = 72.62005 eV 1 --> A'' + e(158 -158) = 72.64204 eV 1 --> A' + e(159 -159) = 72.82011 eV 1 --> A'' + e(160 -160) = 72.85022 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22917, 0.29167, 0.22917 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.37560 eV 1 --> A' + e( 2 - 2) = -6.37545 eV 1 --> A' + e( 3 - 3) = -2.73427 eV 1 --> A' + e( 4 - 5) = -2.39701 eV 2 --> A' + e( 4 - 5) = -2.39701 eV 2 --> A'' + e( 6 - 7) = -1.75659 eV 2 --> A' + e( 6 - 7) = -1.75659 eV 2 --> A'' + e( 8 - 8) = -1.46335 eV 1 --> A' + e( 9 - 9) = 2.03102 eV 1 --> A' + e( 10 - 11) = 2.30726 eV 2 --> A' + e( 10 - 11) = 2.30726 eV 2 --> A'' + e( 12 - 13) = 2.90740 eV 2 --> A' + e( 12 - 13) = 2.90740 eV 2 --> A'' + e( 14 - 14) = 3.22149 eV 1 --> A' + e( 15 - 15) = 6.10767 eV 1 --> A' + e( 16 - 17) = 6.35806 eV 2 --> A' + e( 16 - 17) = 6.35806 eV 2 --> A'' + e( 18 - 18) = 6.79986 eV 1 --> A' + e( 19 - 19) = 6.80049 eV 1 --> A' + e( 20 - 21) = 6.88095 eV 2 --> A' + e( 20 - 21) = 6.88095 eV 2 --> A'' + e( 22 - 22) = 7.18017 eV 1 --> A' + e( 23 - 24) = 8.42392 eV 2 --> A' + e( 23 - 24) = 8.42392 eV 2 --> A'' + e( 25 - 26) = 8.46138 eV 2 --> A' + e( 25 - 26) = 8.46138 eV 2 --> A'' + e( 27 - 27) = 8.49934 eV 1 --> A'' + e( 28 - 28) = 8.54667 eV 1 --> A'' + e( 29 - 29) = 11.28558 eV 1 --> A' + e( 30 - 30) = 11.35866 eV 1 --> A'' + e( 31 - 31) = 11.78634 eV 1 --> A' + e( 32 - 32) = 11.85840 eV 1 --> A'' + e( 33 - 33) = 19.46805 eV 1 --> A' + e( 34 - 34) = 19.56781 eV 1 --> A' + e( 35 - 36) = 19.60938 eV 2 --> A' + e( 35 - 36) = 19.60938 eV 2 --> A'' + e( 37 - 38) = 19.65996 eV 2 --> A' + e( 37 - 38) = 19.65996 eV 2 --> A'' + e( 39 - 39) = 20.90278 eV 1 --> A' + e( 40 - 40) = 20.99853 eV 1 --> A'' + e( 41 - 41) = 21.49700 eV 1 --> A' + e( 42 - 42) = 21.57895 eV 1 --> A'' + e( 43 - 43) = 21.66063 eV 1 --> A' + e( 44 - 44) = 21.68012 eV 1 --> A' + e( 45 - 45) = 24.49256 eV 1 --> A' + e( 46 - 47) = 24.66025 eV 2 --> A' + e( 46 - 47) = 24.66025 eV 2 --> A'' + e( 48 - 49) = 25.08535 eV 2 --> A' + e( 48 - 49) = 25.08535 eV 2 --> A'' + e( 50 - 50) = 25.34984 eV 1 --> A' + e( 51 - 52) = 25.89568 eV 2 --> A' + e( 51 - 52) = 25.89568 eV 2 --> A'' + e( 53 - 54) = 26.04023 eV 2 --> A' + e( 53 - 54) = 26.04023 eV 2 --> A'' + e( 55 - 55) = 26.11744 eV 1 --> A'' + e( 56 - 56) = 26.33376 eV 1 --> A'' + e( 57 - 57) = 26.44746 eV 1 --> A' + e( 58 - 59) = 26.89137 eV 2 --> A' + e( 58 - 59) = 26.89137 eV 2 --> A'' + e( 60 - 60) = 27.04974 eV 1 --> A' + e( 61 - 62) = 27.15609 eV 2 --> A' + e( 61 - 62) = 27.15609 eV 2 --> A'' + e( 63 - 63) = 27.93527 eV 1 --> A' + e( 64 - 64) = 27.95726 eV 1 --> A' + e( 65 - 65) = 33.11687 eV 1 --> A' + e( 66 - 67) = 33.38615 eV 2 --> A' + e( 66 - 67) = 33.38615 eV 2 --> A'' + e( 68 - 69) = 33.97430 eV 2 --> A' + e( 68 - 69) = 33.97430 eV 2 --> A'' + e( 70 - 70) = 34.13639 eV 1 --> A' + e( 71 - 71) = 34.13925 eV 1 --> A' + e( 72 - 72) = 34.28017 eV 1 --> A' + e( 73 - 73) = 35.23718 eV 1 --> A' + e( 74 - 74) = 35.29075 eV 1 --> A'' + e( 75 - 75) = 36.54461 eV 1 --> A' + e( 76 - 76) = 36.60052 eV 1 --> A' + e( 77 - 77) = 36.70463 eV 1 --> A'' + e( 78 - 79) = 36.77614 eV 2 --> A' + e( 78 - 79) = 36.77614 eV 2 --> A'' + e( 80 - 81) = 37.16228 eV 2 --> A' + e( 80 - 81) = 37.16228 eV 2 --> A'' + e( 82 - 82) = 37.39659 eV 1 --> A' + e( 83 - 83) = 39.07377 eV 1 --> A' + e( 84 - 84) = 39.15928 eV 1 --> A' + e( 85 - 85) = 40.20982 eV 1 --> A'' + e( 86 - 87) = 40.73428 eV 2 --> A' + e( 86 - 87) = 40.73428 eV 2 --> A'' + e( 88 - 89) = 41.44247 eV 2 --> A' + e( 88 - 89) = 41.44247 eV 2 --> A'' + e( 90 - 90) = 41.74401 eV 1 --> A'' + e( 91 - 91) = 44.11487 eV 1 --> A' + e( 92 - 93) = 44.26179 eV 2 --> A' + e( 92 - 93) = 44.26179 eV 2 --> A'' + e( 94 - 95) = 44.58744 eV 2 --> A' + e( 94 - 95) = 44.58744 eV 2 --> A'' + e( 96 - 96) = 44.86461 eV 1 --> A' + e( 97 - 97) = 49.34024 eV 1 --> A'' + e( 98 - 99) = 49.68549 eV 2 --> A' + e( 98 - 99) = 49.68549 eV 2 --> A'' + e(100 -101) = 50.26190 eV 2 --> A' + e(100 -101) = 50.26190 eV 2 --> A'' + e(102 -102) = 50.47040 eV 1 --> A'' + e(103 -103) = 51.65642 eV 1 --> A' + e(104 -104) = 51.83208 eV 1 --> A'' + e(105 -105) = 53.15559 eV 1 --> A' + e(106 -106) = 53.38631 eV 1 --> A'' + e(107 -107) = 54.74915 eV 1 --> A' + e(108 -109) = 54.79828 eV 2 --> A' + e(108 -109) = 54.79828 eV 2 --> A'' + e(110 -111) = 55.09137 eV 2 --> A' + e(110 -111) = 55.09137 eV 2 --> A'' + e(112 -112) = 55.22912 eV 1 --> A' + e(113 -113) = 55.65028 eV 1 --> A' + e(114 -114) = 55.67756 eV 1 --> A'' + e(115 -115) = 56.58492 eV 1 --> A' + e(116 -116) = 56.68789 eV 1 --> A'' + e(117 -117) = 57.09146 eV 1 --> A' + e(118 -118) = 57.18126 eV 1 --> A' + e(119 -120) = 57.60405 eV 2 --> A' + e(119 -120) = 57.60405 eV 2 --> A'' + e(121 -121) = 57.73202 eV 1 --> A' + e(122 -123) = 57.75712 eV 2 --> A' + e(122 -123) = 57.75712 eV 2 --> A'' + e(124 -124) = 57.76019 eV 1 --> A'' + e(125 -125) = 57.87449 eV 1 --> A' + e(126 -126) = 58.18595 eV 1 --> A' + e(127 -127) = 58.22252 eV 1 --> A' + e(128 -129) = 58.74362 eV 2 --> A' + e(128 -129) = 58.74362 eV 2 --> A'' + e(130 -131) = 60.38337 eV 2 --> A' + e(130 -131) = 60.38337 eV 2 --> A'' + e(132 -132) = 61.26848 eV 1 --> A'' + e(133 -133) = 62.78912 eV 1 --> A' + e(134 -135) = 63.80414 eV 2 --> A' + e(134 -135) = 63.80414 eV 2 --> A'' + e(136 -136) = 64.11010 eV 1 --> A' + e(137 -137) = 64.26482 eV 1 --> A'' + e(138 -139) = 64.43190 eV 2 --> A' + e(138 -139) = 64.43190 eV 2 --> A'' + e(140 -141) = 64.78617 eV 2 --> A' + e(140 -141) = 64.78617 eV 2 --> A'' + e(142 -143) = 64.86997 eV 2 --> A' + e(142 -143) = 64.86997 eV 2 --> A'' + e(144 -144) = 64.92943 eV 1 --> A'' + e(145 -146) = 66.08237 eV 2 --> A' + e(145 -146) = 66.08237 eV 2 --> A'' + e(147 -147) = 66.61615 eV 1 --> A' + e(148 -149) = 66.81452 eV 2 --> A' + e(148 -149) = 66.81452 eV 2 --> A'' + e(150 -150) = 67.61289 eV 1 --> A' + e(151 -151) = 70.18844 eV 1 --> A' + e(152 -153) = 70.70537 eV 2 --> A' + e(152 -153) = 70.70537 eV 2 --> A'' + e(154 -155) = 71.91329 eV 2 --> A' + e(154 -155) = 71.91329 eV 2 --> A'' + e(156 -156) = 72.52894 eV 1 --> A' + e(157 -157) = 72.56394 eV 1 --> A'' + e(158 -158) = 72.59801 eV 1 --> A' + e(159 -159) = 72.81607 eV 1 --> A'' + e(160 -160) = 72.86602 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 0.30000, 0.22500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.36519 eV 1 --> A' + e( 2 - 2) = -6.36505 eV 1 --> A' + e( 3 - 3) = -2.86191 eV 1 --> A' + e( 4 - 5) = -2.45436 eV 2 --> A' + e( 4 - 5) = -2.45436 eV 2 --> A'' + e( 6 - 7) = -1.68702 eV 2 --> A' + e( 6 - 7) = -1.68702 eV 2 --> A'' + e( 8 - 8) = -1.34503 eV 1 --> A' + e( 9 - 9) = 1.93599 eV 1 --> A' + e( 10 - 11) = 2.25842 eV 2 --> A' + e( 10 - 11) = 2.25842 eV 2 --> A'' + e( 12 - 13) = 2.97750 eV 2 --> A' + e( 12 - 13) = 2.97750 eV 2 --> A'' + e( 14 - 14) = 3.35672 eV 1 --> A' + e( 15 - 15) = 6.00386 eV 1 --> A' + e( 16 - 17) = 6.30064 eV 2 --> A' + e( 16 - 17) = 6.30064 eV 2 --> A'' + e( 18 - 18) = 6.80480 eV 1 --> A' + e( 19 - 19) = 6.80539 eV 1 --> A' + e( 20 - 21) = 6.91986 eV 2 --> A' + e( 20 - 21) = 6.91986 eV 2 --> A'' + e( 22 - 22) = 7.28965 eV 1 --> A' + e( 23 - 24) = 8.39259 eV 2 --> A' + e( 23 - 24) = 8.39259 eV 2 --> A'' + e( 25 - 26) = 8.44577 eV 2 --> A' + e( 25 - 26) = 8.44577 eV 2 --> A'' + e( 27 - 27) = 8.50404 eV 1 --> A'' + e( 28 - 28) = 8.56104 eV 1 --> A'' + e( 29 - 29) = 11.18923 eV 1 --> A' + e( 30 - 30) = 11.29338 eV 1 --> A'' + e( 31 - 31) = 11.78675 eV 1 --> A' + e( 32 - 32) = 11.89051 eV 1 --> A'' + e( 33 - 33) = 19.45725 eV 1 --> A' + e( 34 - 34) = 19.57936 eV 1 --> A' + e( 35 - 36) = 19.65428 eV 2 --> A' + e( 35 - 36) = 19.65428 eV 2 --> A'' + e( 37 - 38) = 19.71639 eV 2 --> A' + e( 37 - 38) = 19.71639 eV 2 --> A'' + e( 39 - 39) = 20.83166 eV 1 --> A' + e( 40 - 40) = 20.96932 eV 1 --> A'' + e( 41 - 41) = 21.55004 eV 1 --> A' + e( 42 - 42) = 21.66350 eV 1 --> A'' + e( 43 - 43) = 21.69363 eV 1 --> A' + e( 44 - 44) = 21.72738 eV 1 --> A' + e( 45 - 45) = 24.42906 eV 1 --> A' + e( 46 - 47) = 24.61680 eV 2 --> A' + e( 46 - 47) = 24.61680 eV 2 --> A'' + e( 48 - 49) = 25.12037 eV 2 --> A' + e( 48 - 49) = 25.12037 eV 2 --> A'' + e( 50 - 50) = 25.45334 eV 1 --> A' + e( 51 - 52) = 25.79722 eV 2 --> A' + e( 51 - 52) = 25.79722 eV 2 --> A'' + e( 53 - 54) = 25.97601 eV 2 --> A' + e( 53 - 54) = 25.97601 eV 2 --> A'' + e( 55 - 55) = 26.08386 eV 1 --> A'' + e( 56 - 56) = 26.34252 eV 1 --> A'' + e( 57 - 57) = 26.38361 eV 1 --> A' + e( 58 - 59) = 26.94134 eV 2 --> A' + e( 58 - 59) = 26.94134 eV 2 --> A'' + e( 60 - 60) = 27.10706 eV 1 --> A' + e( 61 - 62) = 27.25492 eV 2 --> A' + e( 61 - 62) = 27.25492 eV 2 --> A'' + e( 63 - 63) = 27.88977 eV 1 --> A' + e( 64 - 64) = 27.92807 eV 1 --> A' + e( 65 - 65) = 32.97962 eV 1 --> A' + e( 66 - 67) = 33.29752 eV 2 --> A' + e( 66 - 67) = 33.29752 eV 2 --> A'' + e( 68 - 69) = 34.00402 eV 2 --> A' + e( 68 - 69) = 34.00402 eV 2 --> A'' + e( 70 - 70) = 34.15001 eV 1 --> A' + e( 71 - 71) = 34.15490 eV 1 --> A' + e( 72 - 72) = 34.37145 eV 1 --> A' + e( 73 - 73) = 35.10246 eV 1 --> A' + e( 74 - 74) = 35.16751 eV 1 --> A'' + e( 75 - 75) = 36.51145 eV 1 --> A' + e( 76 - 76) = 36.62144 eV 1 --> A' + e( 77 - 78) = 36.71646 eV 2 --> A' + e( 77 - 78) = 36.71646 eV 2 --> A'' + e( 79 - 79) = 36.86226 eV 1 --> A'' + e( 80 - 81) = 37.17113 eV 2 --> A' + e( 80 - 81) = 37.17113 eV 2 --> A'' + e( 82 - 82) = 37.46516 eV 1 --> A' + e( 83 - 83) = 39.15203 eV 1 --> A' + e( 84 - 84) = 39.29424 eV 1 --> A' + e( 85 - 85) = 40.02572 eV 1 --> A'' + e( 86 - 87) = 40.68746 eV 2 --> A' + e( 86 - 87) = 40.68746 eV 2 --> A'' + e( 88 - 89) = 41.49393 eV 2 --> A' + e( 88 - 89) = 41.49393 eV 2 --> A'' + e( 90 - 90) = 41.84305 eV 1 --> A'' + e( 91 - 91) = 44.05971 eV 1 --> A' + e( 92 - 93) = 44.24220 eV 2 --> A' + e( 92 - 93) = 44.24220 eV 2 --> A'' + e( 94 - 95) = 44.60495 eV 2 --> A' + e( 94 - 95) = 44.60495 eV 2 --> A'' + e( 96 - 96) = 44.95869 eV 1 --> A' + e( 97 - 97) = 49.30797 eV 1 --> A'' + e( 98 - 99) = 49.72466 eV 2 --> A' + e( 98 - 99) = 49.72466 eV 2 --> A'' + e(100 -101) = 50.40951 eV 2 --> A' + e(100 -101) = 50.40951 eV 2 --> A'' + e(102 -102) = 50.63850 eV 1 --> A'' + e(103 -103) = 51.45005 eV 1 --> A' + e(104 -104) = 51.69433 eV 1 --> A'' + e(105 -105) = 53.22270 eV 1 --> A' + e(106 -106) = 53.55882 eV 1 --> A'' + e(107 -107) = 54.68104 eV 1 --> A' + e(108 -109) = 54.71154 eV 2 --> A' + e(108 -109) = 54.71154 eV 2 --> A'' + e(110 -111) = 55.08061 eV 2 --> A' + e(110 -111) = 55.08061 eV 2 --> A'' + e(112 -112) = 55.23817 eV 1 --> A' + e(113 -113) = 55.53866 eV 1 --> A' + e(114 -114) = 55.57210 eV 1 --> A'' + e(115 -115) = 56.63392 eV 1 --> A' + e(116 -116) = 56.78109 eV 1 --> A'' + e(117 -117) = 57.11728 eV 1 --> A' + e(118 -118) = 57.24796 eV 1 --> A' + e(119 -119) = 57.41553 eV 1 --> A'' + e(120 -121) = 57.52789 eV 2 --> A' + e(120 -121) = 57.52789 eV 2 --> A'' + e(122 -122) = 57.73505 eV 1 --> A' + e(123 -124) = 57.74732 eV 2 --> A' + e(123 -124) = 57.74732 eV 2 --> A'' + e(125 -125) = 57.89601 eV 1 --> A' + e(126 -126) = 58.23490 eV 1 --> A' + e(127 -127) = 58.30121 eV 1 --> A' + e(128 -129) = 58.63803 eV 2 --> A' + e(128 -129) = 58.63803 eV 2 --> A'' + e(130 -131) = 60.54549 eV 2 --> A' + e(130 -131) = 60.54549 eV 2 --> A'' + e(132 -132) = 61.61995 eV 1 --> A'' + e(133 -133) = 62.41248 eV 1 --> A' + e(134 -135) = 63.68492 eV 2 --> A' + e(134 -135) = 63.68492 eV 2 --> A'' + e(136 -136) = 63.85476 eV 1 --> A' + e(137 -137) = 64.20862 eV 1 --> A'' + e(138 -139) = 64.42851 eV 2 --> A' + e(138 -139) = 64.42851 eV 2 --> A'' + e(140 -141) = 64.72015 eV 2 --> A' + e(140 -141) = 64.72015 eV 2 --> A'' + e(142 -143) = 64.94573 eV 2 --> A' + e(142 -143) = 64.94573 eV 2 --> A'' + e(144 -144) = 65.00576 eV 1 --> A'' + e(145 -146) = 66.22493 eV 2 --> A' + e(145 -146) = 66.22493 eV 2 --> A'' + e(147 -147) = 66.87884 eV 1 --> A' + e(148 -149) = 66.97675 eV 2 --> A' + e(148 -149) = 66.97675 eV 2 --> A'' + e(150 -150) = 67.93097 eV 1 --> A' + e(151 -151) = 69.95998 eV 1 --> A' + e(152 -153) = 70.53640 eV 2 --> A' + e(152 -153) = 70.53640 eV 2 --> A'' + e(154 -155) = 71.97066 eV 2 --> A' + e(154 -155) = 71.97066 eV 2 --> A'' + e(156 -156) = 72.49996 eV 1 --> A'' + e(157 -157) = 72.54821 eV 1 --> A' + e(158 -158) = 72.69149 eV 1 --> A' + e(159 -159) = 72.80576 eV 1 --> A'' + e(160 -160) = 72.88158 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22083, 0.30833, 0.22083 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.35282 eV 2 --> 2 A' + e( 3 - 3) = -2.98881 eV 1 --> A' + e( 4 - 5) = -2.51039 eV 2 --> A' + e( 4 - 5) = -2.51039 eV 2 --> A'' + e( 6 - 7) = -1.61671 eV 2 --> A' + e( 6 - 7) = -1.61671 eV 2 --> A'' + e( 8 - 8) = -1.23100 eV 1 --> A' + e( 9 - 9) = 1.84796 eV 1 --> A' + e( 10 - 11) = 2.21209 eV 2 --> A' + e( 10 - 11) = 2.21209 eV 2 --> A'' + e( 12 - 13) = 3.04950 eV 2 --> A' + e( 12 - 13) = 3.04950 eV 2 --> A'' + e( 14 - 14) = 3.49406 eV 1 --> A' + e( 15 - 15) = 5.90101 eV 1 --> A' + e( 16 - 17) = 6.24324 eV 2 --> A' + e( 16 - 17) = 6.24324 eV 2 --> A'' + e( 18 - 18) = 6.81068 eV 1 --> A' + e( 19 - 19) = 6.81173 eV 1 --> A' + e( 20 - 21) = 6.95394 eV 2 --> A' + e( 20 - 21) = 6.95394 eV 2 --> A'' + e( 22 - 22) = 7.39928 eV 1 --> A' + e( 23 - 24) = 8.35606 eV 2 --> A' + e( 23 - 24) = 8.35606 eV 2 --> A'' + e( 25 - 26) = 8.42925 eV 2 --> A' + e( 25 - 26) = 8.42925 eV 2 --> A'' + e( 27 - 27) = 8.51094 eV 1 --> A'' + e( 28 - 28) = 8.57717 eV 1 --> A'' + e( 29 - 29) = 11.08557 eV 1 --> A' + e( 30 - 30) = 11.22598 eV 1 --> A'' + e( 31 - 31) = 11.77822 eV 1 --> A' + e( 32 - 32) = 11.91872 eV 1 --> A'' + e( 33 - 33) = 19.44581 eV 1 --> A' + e( 34 - 34) = 19.59162 eV 1 --> A' + e( 35 - 36) = 19.70734 eV 2 --> A' + e( 35 - 36) = 19.70734 eV 2 --> A'' + e( 37 - 38) = 19.78227 eV 2 --> A' + e( 37 - 38) = 19.78227 eV 2 --> A'' + e( 39 - 39) = 20.75862 eV 1 --> A' + e( 40 - 40) = 20.94587 eV 1 --> A'' + e( 41 - 41) = 21.60748 eV 1 --> A' + e( 42 - 42) = 21.72854 eV 1 --> A' + e( 43 - 43) = 21.75233 eV 1 --> A'' + e( 44 - 44) = 21.78280 eV 1 --> A' + e( 45 - 45) = 24.37042 eV 1 --> A' + e( 46 - 47) = 24.57279 eV 2 --> A' + e( 46 - 47) = 24.57279 eV 2 --> A'' + e( 48 - 49) = 25.15057 eV 2 --> A' + e( 48 - 49) = 25.15057 eV 2 --> A'' + e( 50 - 50) = 25.55936 eV 1 --> A' + e( 51 - 52) = 25.69907 eV 2 --> A' + e( 51 - 52) = 25.69907 eV 2 --> A'' + e( 53 - 54) = 25.91484 eV 2 --> A' + e( 53 - 54) = 25.91484 eV 2 --> A'' + e( 55 - 55) = 26.04814 eV 1 --> A'' + e( 56 - 56) = 26.31895 eV 1 --> A' + e( 57 - 57) = 26.34876 eV 1 --> A'' + e( 58 - 59) = 26.99304 eV 2 --> A' + e( 58 - 59) = 26.99304 eV 2 --> A'' + e( 60 - 60) = 27.16547 eV 1 --> A' + e( 61 - 62) = 27.35483 eV 2 --> A' + e( 61 - 62) = 27.35483 eV 2 --> A'' + e( 63 - 63) = 27.83482 eV 1 --> A' + e( 64 - 64) = 27.89443 eV 1 --> A' + e( 65 - 65) = 32.84198 eV 1 --> A' + e( 66 - 67) = 33.20657 eV 2 --> A' + e( 66 - 67) = 33.20657 eV 2 --> A'' + e( 68 - 69) = 34.02919 eV 2 --> A' + e( 68 - 69) = 34.02919 eV 2 --> A'' + e( 70 - 70) = 34.16649 eV 1 --> A' + e( 71 - 71) = 34.17315 eV 1 --> A' + e( 72 - 72) = 34.45719 eV 1 --> A' + e( 73 - 73) = 34.97463 eV 1 --> A' + e( 74 - 74) = 35.04796 eV 1 --> A'' + e( 75 - 75) = 36.42153 eV 1 --> A' + e( 76 - 77) = 36.65440 eV 2 --> A' + e( 76 - 77) = 36.65440 eV 2 --> A'' + e( 78 - 78) = 36.68410 eV 1 --> A' + e( 79 - 79) = 37.02251 eV 1 --> A'' + e( 80 - 81) = 37.17726 eV 2 --> A' + e( 80 - 81) = 37.17726 eV 2 --> A'' + e( 82 - 82) = 37.53257 eV 1 --> A' + e( 83 - 83) = 39.24073 eV 1 --> A' + e( 84 - 84) = 39.45366 eV 1 --> A' + e( 85 - 85) = 39.84015 eV 1 --> A'' + e( 86 - 87) = 40.64942 eV 2 --> A' + e( 86 - 87) = 40.64942 eV 2 --> A'' + e( 88 - 89) = 41.53066 eV 2 --> A' + e( 88 - 89) = 41.53066 eV 2 --> A'' + e( 90 - 90) = 41.92824 eV 1 --> A'' + e( 91 - 91) = 44.00788 eV 1 --> A' + e( 92 - 93) = 44.23603 eV 2 --> A' + e( 92 - 93) = 44.23603 eV 2 --> A'' + e( 94 - 95) = 44.62004 eV 2 --> A' + e( 94 - 95) = 44.62004 eV 2 --> A'' + e( 96 - 96) = 45.05582 eV 1 --> A' + e( 97 - 97) = 49.29441 eV 1 --> A'' + e( 98 - 99) = 49.77907 eV 2 --> A' + e( 98 - 99) = 49.77907 eV 2 --> A'' + e(100 -101) = 50.56950 eV 2 --> A' + e(100 -101) = 50.56950 eV 2 --> A'' + e(102 -102) = 50.81220 eV 1 --> A'' + e(103 -103) = 51.23873 eV 1 --> A' + e(104 -104) = 51.55994 eV 1 --> A'' + e(105 -105) = 53.27353 eV 1 --> A' + e(106 -106) = 53.73425 eV 1 --> A'' + e(107 -108) = 54.61232 eV 2 --> A' + e(107 -108) = 54.61232 eV 2 --> A'' + e(109 -109) = 54.61259 eV 1 --> A' + e(110 -111) = 55.06594 eV 2 --> A' + e(110 -111) = 55.06594 eV 2 --> A'' + e(112 -112) = 55.23696 eV 1 --> A' + e(113 -113) = 55.43271 eV 1 --> A' + e(114 -114) = 55.46642 eV 1 --> A'' + e(115 -115) = 56.67753 eV 1 --> A' + e(116 -116) = 56.87246 eV 1 --> A'' + e(117 -117) = 57.07267 eV 1 --> A'' + e(118 -118) = 57.14022 eV 1 --> A' + e(119 -119) = 57.31003 eV 1 --> A' + e(120 -121) = 57.43622 eV 2 --> A' + e(120 -121) = 57.43622 eV 2 --> A'' + e(122 -123) = 57.73726 eV 2 --> A' + e(122 -123) = 57.73726 eV 2 --> A'' + e(124 -124) = 57.74164 eV 1 --> A' + e(125 -125) = 57.91660 eV 1 --> A' + e(126 -126) = 58.29524 eV 1 --> A' + e(127 -127) = 58.40546 eV 1 --> A' + e(128 -129) = 58.55161 eV 2 --> A' + e(128 -129) = 58.55161 eV 2 --> A'' + e(130 -131) = 60.69835 eV 2 --> A' + e(130 -131) = 60.69835 eV 2 --> A'' + e(132 -132) = 61.97033 eV 1 --> A'' + e(133 -133) = 62.03300 eV 1 --> A' + e(134 -135) = 63.57616 eV 2 --> A' + e(134 -135) = 63.57616 eV 2 --> A'' + e(136 -136) = 63.60333 eV 1 --> A' + e(137 -137) = 64.15543 eV 1 --> A'' + e(138 -139) = 64.43287 eV 2 --> A' + e(138 -139) = 64.43287 eV 2 --> A'' + e(140 -141) = 64.63721 eV 2 --> A' + e(140 -141) = 64.63721 eV 2 --> A'' + e(142 -143) = 65.02673 eV 2 --> A' + e(142 -143) = 65.02673 eV 2 --> A'' + e(144 -144) = 65.08412 eV 1 --> A'' + e(145 -146) = 66.39152 eV 2 --> A' + e(145 -146) = 66.39152 eV 2 --> A'' + e(147 -147) = 67.12060 eV 1 --> A' + e(148 -149) = 67.14220 eV 2 --> A' + e(148 -149) = 67.14220 eV 2 --> A'' + e(150 -150) = 68.23799 eV 1 --> A' + e(151 -151) = 69.75449 eV 1 --> A' + e(152 -153) = 70.36479 eV 2 --> A' + e(152 -153) = 70.36479 eV 2 --> A'' + e(154 -155) = 72.01627 eV 2 --> A' + e(154 -155) = 72.01627 eV 2 --> A'' + e(156 -156) = 72.42774 eV 1 --> A'' + e(157 -157) = 72.49667 eV 1 --> A' + e(158 -158) = 72.78916 eV 1 --> A'' + e(159 -160) = 72.81107 eV 2 --> A' + e(159 -160) = 72.81107 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21667, 0.31667, 0.21667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.33861 eV 2 --> 2 A' + e( 3 - 3) = -3.11486 eV 1 --> A' + e( 4 - 5) = -2.56502 eV 2 --> A' + e( 4 - 5) = -2.56502 eV 2 --> A'' + e( 6 - 7) = -1.54578 eV 2 --> A' + e( 6 - 7) = -1.54578 eV 2 --> A'' + e( 8 - 8) = -1.12248 eV 1 --> A' + e( 9 - 9) = 1.76811 eV 1 --> A' + e( 10 - 11) = 2.16791 eV 2 --> A' + e( 10 - 11) = 2.16791 eV 2 --> A'' + e( 12 - 13) = 3.12296 eV 2 --> A' + e( 12 - 13) = 3.12296 eV 2 --> A'' + e( 14 - 14) = 3.63340 eV 1 --> A' + e( 15 - 15) = 5.79940 eV 1 --> A' + e( 16 - 17) = 6.18565 eV 2 --> A' + e( 16 - 17) = 6.18565 eV 2 --> A'' + e( 18 - 18) = 6.81697 eV 1 --> A' + e( 19 - 19) = 6.81892 eV 1 --> A' + e( 20 - 21) = 6.98183 eV 2 --> A' + e( 20 - 21) = 6.98183 eV 2 --> A'' + e( 22 - 22) = 7.50903 eV 1 --> A' + e( 23 - 24) = 8.31427 eV 2 --> A' + e( 23 - 24) = 8.31427 eV 2 --> A'' + e( 25 - 26) = 8.41337 eV 2 --> A' + e( 25 - 26) = 8.41337 eV 2 --> A'' + e( 27 - 27) = 8.51990 eV 1 --> A'' + e( 28 - 28) = 8.59506 eV 1 --> A'' + e( 29 - 29) = 10.97472 eV 1 --> A' + e( 30 - 30) = 11.15669 eV 1 --> A'' + e( 31 - 31) = 11.76092 eV 1 --> A' + e( 32 - 32) = 11.94314 eV 1 --> A'' + e( 33 - 33) = 19.43362 eV 1 --> A' + e( 34 - 34) = 19.60472 eV 1 --> A' + e( 35 - 36) = 19.76809 eV 2 --> A' + e( 35 - 36) = 19.76809 eV 2 --> A'' + e( 37 - 38) = 19.85676 eV 2 --> A' + e( 37 - 38) = 19.85676 eV 2 --> A'' + e( 39 - 39) = 20.68451 eV 1 --> A' + e( 40 - 40) = 20.92752 eV 1 --> A'' + e( 41 - 41) = 21.66668 eV 1 --> A' + e( 42 - 42) = 21.76349 eV 1 --> A' + e( 43 - 43) = 21.84504 eV 1 --> A'' + e( 44 - 44) = 21.84674 eV 1 --> A' + e( 45 - 45) = 24.31682 eV 1 --> A' + e( 46 - 47) = 24.52765 eV 2 --> A' + e( 46 - 47) = 24.52765 eV 2 --> A'' + e( 48 - 49) = 25.17184 eV 2 --> A' + e( 48 - 49) = 25.17184 eV 2 --> A'' + e( 50 - 51) = 25.60289 eV 2 --> A' + e( 50 - 51) = 25.60289 eV 2 --> A'' + e( 52 - 52) = 25.66753 eV 1 --> A' + e( 53 - 54) = 25.86025 eV 2 --> A' + e( 53 - 54) = 25.86025 eV 2 --> A'' + e( 55 - 55) = 26.01027 eV 1 --> A'' + e( 56 - 56) = 26.25344 eV 1 --> A' + e( 57 - 57) = 26.35243 eV 1 --> A'' + e( 58 - 59) = 27.04222 eV 2 --> A' + e( 58 - 59) = 27.04222 eV 2 --> A'' + e( 60 - 60) = 27.22227 eV 1 --> A' + e( 61 - 62) = 27.45208 eV 2 --> A' + e( 61 - 62) = 27.45208 eV 2 --> A'' + e( 63 - 63) = 27.76939 eV 1 --> A' + e( 64 - 64) = 27.85756 eV 1 --> A' + e( 65 - 65) = 32.70132 eV 1 --> A' + e( 66 - 67) = 33.10848 eV 2 --> A' + e( 66 - 67) = 33.10848 eV 2 --> A'' + e( 68 - 69) = 34.04942 eV 2 --> A' + e( 68 - 69) = 34.04942 eV 2 --> A'' + e( 70 - 70) = 34.18444 eV 1 --> A' + e( 71 - 71) = 34.19281 eV 1 --> A' + e( 72 - 72) = 34.53714 eV 1 --> A' + e( 73 - 73) = 34.85523 eV 1 --> A' + e( 74 - 74) = 34.93214 eV 1 --> A'' + e( 75 - 75) = 36.33103 eV 1 --> A' + e( 76 - 77) = 36.59019 eV 2 --> A' + e( 76 - 77) = 36.59019 eV 2 --> A'' + e( 78 - 78) = 36.73311 eV 1 --> A' + e( 79 - 80) = 37.17721 eV 2 --> A' + e( 79 - 80) = 37.17721 eV 2 --> A'' + e( 81 - 81) = 37.18535 eV 1 --> A'' + e( 82 - 82) = 37.59653 eV 1 --> A' + e( 83 - 83) = 39.33878 eV 1 --> A' + e( 84 - 84) = 39.63636 eV 1 --> A' + e( 85 - 85) = 39.65386 eV 1 --> A'' + e( 86 - 87) = 40.62010 eV 2 --> A' + e( 86 - 87) = 40.62010 eV 2 --> A'' + e( 88 - 89) = 41.54994 eV 2 --> A' + e( 88 - 89) = 41.54994 eV 2 --> A'' + e( 90 - 90) = 41.99904 eV 1 --> A'' + e( 91 - 91) = 43.95921 eV 1 --> A' + e( 92 - 93) = 44.24540 eV 2 --> A' + e( 92 - 93) = 44.24540 eV 2 --> A'' + e( 94 - 95) = 44.63285 eV 2 --> A' + e( 94 - 95) = 44.63285 eV 2 --> A'' + e( 96 - 96) = 45.15582 eV 1 --> A' + e( 97 - 97) = 49.30004 eV 1 --> A'' + e( 98 - 99) = 49.84728 eV 2 --> A' + e( 98 - 99) = 49.84728 eV 2 --> A'' + e(100 -101) = 50.74014 eV 2 --> A' + e(100 -101) = 50.74014 eV 2 --> A'' + e(102 -102) = 50.99047 eV 1 --> A'' + e(103 -103) = 51.02349 eV 1 --> A' + e(104 -104) = 51.42888 eV 1 --> A'' + e(105 -105) = 53.30913 eV 1 --> A' + e(106 -106) = 53.91260 eV 1 --> A'' + e(107 -108) = 54.50045 eV 2 --> A' + e(107 -108) = 54.50045 eV 2 --> A'' + e(109 -109) = 54.54457 eV 1 --> A' + e(110 -111) = 55.04777 eV 2 --> A' + e(110 -111) = 55.04777 eV 2 --> A'' + e(112 -112) = 55.22475 eV 1 --> A' + e(113 -113) = 55.32589 eV 1 --> A' + e(114 -114) = 55.36114 eV 1 --> A'' + e(115 -115) = 56.71388 eV 1 --> A' + e(116 -116) = 56.73178 eV 1 --> A'' + e(117 -117) = 56.96053 eV 1 --> A'' + e(118 -118) = 57.15512 eV 1 --> A' + e(119 -120) = 57.33087 eV 2 --> A' + e(119 -120) = 57.33087 eV 2 --> A'' + e(121 -121) = 57.37006 eV 1 --> A' + e(122 -123) = 57.72684 eV 2 --> A' + e(122 -123) = 57.72684 eV 2 --> A'' + e(124 -124) = 57.75162 eV 1 --> A' + e(125 -125) = 57.93431 eV 1 --> A' + e(126 -126) = 58.36804 eV 1 --> A' + e(127 -128) = 58.48198 eV 2 --> A' + e(127 -128) = 58.48198 eV 2 --> A'' + e(129 -129) = 58.53628 eV 1 --> A' + e(130 -131) = 60.83902 eV 2 --> A' + e(130 -131) = 60.83902 eV 2 --> A'' + e(132 -132) = 61.65207 eV 1 --> A' + e(133 -133) = 62.31817 eV 1 --> A'' + e(134 -134) = 63.36071 eV 1 --> A' + e(135 -136) = 63.47829 eV 2 --> A' + e(135 -136) = 63.47829 eV 2 --> A'' + e(137 -137) = 64.10618 eV 1 --> A'' + e(138 -139) = 64.43728 eV 2 --> A' + e(138 -139) = 64.43728 eV 2 --> A'' + e(140 -141) = 64.55536 eV 2 --> A' + e(140 -141) = 64.55536 eV 2 --> A'' + e(142 -143) = 65.11168 eV 2 --> A' + e(142 -143) = 65.11168 eV 2 --> A'' + e(144 -144) = 65.16460 eV 1 --> A'' + e(145 -146) = 66.56913 eV 2 --> A' + e(145 -146) = 66.56913 eV 2 --> A'' + e(147 -148) = 67.30994 eV 2 --> A' + e(147 -148) = 67.30994 eV 2 --> A'' + e(149 -149) = 67.32623 eV 1 --> A' + e(150 -150) = 68.52712 eV 1 --> A' + e(151 -151) = 69.58355 eV 1 --> A' + e(152 -153) = 70.19071 eV 2 --> A' + e(152 -153) = 70.19071 eV 2 --> A'' + e(154 -155) = 72.04920 eV 2 --> A' + e(154 -155) = 72.04920 eV 2 --> A'' + e(156 -156) = 72.34750 eV 1 --> A'' + e(157 -157) = 72.43823 eV 1 --> A' + e(158 -159) = 72.70695 eV 2 --> A' + e(158 -159) = 72.70695 eV 2 --> A'' + e(160 -160) = 72.76568 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21250, 0.32500, 0.21250 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.32256 eV 2 --> 2 A' + e( 3 - 3) = -3.23983 eV 1 --> A' + e( 4 - 5) = -2.61823 eV 2 --> A' + e( 4 - 5) = -2.61823 eV 2 --> A'' + e( 6 - 7) = -1.47433 eV 2 --> A' + e( 6 - 7) = -1.47433 eV 2 --> A'' + e( 8 - 8) = -1.02114 eV 1 --> A' + e( 9 - 9) = 1.69776 eV 1 --> A' + e( 10 - 11) = 2.12600 eV 2 --> A' + e( 10 - 11) = 2.12600 eV 2 --> A'' + e( 12 - 13) = 3.19793 eV 2 --> A' + e( 12 - 13) = 3.19793 eV 2 --> A'' + e( 14 - 14) = 3.77466 eV 1 --> A' + e( 15 - 15) = 5.69895 eV 1 --> A' + e( 16 - 17) = 6.12791 eV 2 --> A' + e( 16 - 17) = 6.12791 eV 2 --> A'' + e( 18 - 18) = 6.82434 eV 1 --> A' + e( 19 - 19) = 6.82705 eV 1 --> A' + e( 20 - 21) = 7.00208 eV 2 --> A' + e( 20 - 21) = 7.00208 eV 2 --> A'' + e( 22 - 22) = 7.61900 eV 1 --> A' + e( 23 - 24) = 8.26754 eV 2 --> A' + e( 23 - 24) = 8.26754 eV 2 --> A'' + e( 25 - 26) = 8.39883 eV 2 --> A' + e( 25 - 26) = 8.39883 eV 2 --> A'' + e( 27 - 27) = 8.52961 eV 1 --> A'' + e( 28 - 28) = 8.61477 eV 1 --> A'' + e( 29 - 29) = 10.85731 eV 1 --> A' + e( 30 - 30) = 11.08555 eV 1 --> A'' + e( 31 - 31) = 11.73542 eV 1 --> A' + e( 32 - 32) = 11.96376 eV 1 --> A'' + e( 33 - 33) = 19.42077 eV 1 --> A' + e( 34 - 34) = 19.61890 eV 1 --> A' + e( 35 - 36) = 19.83566 eV 2 --> A' + e( 35 - 36) = 19.83566 eV 2 --> A'' + e( 37 - 38) = 19.93971 eV 2 --> A' + e( 37 - 38) = 19.93971 eV 2 --> A'' + e( 39 - 39) = 20.60944 eV 1 --> A' + e( 40 - 40) = 20.91456 eV 1 --> A'' + e( 41 - 41) = 21.72858 eV 1 --> A' + e( 42 - 42) = 21.79888 eV 1 --> A' + e( 43 - 43) = 21.91789 eV 1 --> A' + e( 44 - 44) = 21.94191 eV 1 --> A'' + e( 45 - 45) = 24.26859 eV 1 --> A' + e( 46 - 47) = 24.48085 eV 2 --> A' + e( 46 - 47) = 24.48085 eV 2 --> A'' + e( 48 - 49) = 25.18029 eV 2 --> A' + e( 48 - 49) = 25.18029 eV 2 --> A'' + e( 50 - 51) = 25.51006 eV 2 --> A' + e( 50 - 51) = 25.51006 eV 2 --> A'' + e( 52 - 52) = 25.77667 eV 1 --> A' + e( 53 - 54) = 25.81700 eV 2 --> A' + e( 53 - 54) = 25.81700 eV 2 --> A'' + e( 55 - 55) = 25.97025 eV 1 --> A'' + e( 56 - 56) = 26.18923 eV 1 --> A' + e( 57 - 57) = 26.35345 eV 1 --> A'' + e( 58 - 59) = 27.08802 eV 2 --> A' + e( 58 - 59) = 27.08802 eV 2 --> A'' + e( 60 - 60) = 27.27874 eV 1 --> A' + e( 61 - 62) = 27.54478 eV 2 --> A' + e( 61 - 62) = 27.54478 eV 2 --> A'' + e( 63 - 63) = 27.69506 eV 1 --> A' + e( 64 - 64) = 27.81796 eV 1 --> A' + e( 65 - 65) = 32.55604 eV 1 --> A' + e( 66 - 67) = 33.00701 eV 2 --> A' + e( 66 - 67) = 33.00701 eV 2 --> A'' + e( 68 - 69) = 34.06527 eV 2 --> A' + e( 68 - 69) = 34.06527 eV 2 --> A'' + e( 70 - 70) = 34.20405 eV 1 --> A' + e( 71 - 71) = 34.21502 eV 1 --> A' + e( 72 - 72) = 34.61256 eV 1 --> A' + e( 73 - 73) = 34.74494 eV 1 --> A' + e( 74 - 74) = 34.82020 eV 1 --> A'' + e( 75 - 75) = 36.24143 eV 1 --> A' + e( 76 - 77) = 36.52368 eV 2 --> A' + e( 76 - 77) = 36.52368 eV 2 --> A'' + e( 78 - 78) = 36.77096 eV 1 --> A' + e( 79 - 80) = 37.17173 eV 2 --> A' + e( 79 - 80) = 37.17173 eV 2 --> A'' + e( 81 - 81) = 37.35060 eV 1 --> A'' + e( 82 - 82) = 37.65780 eV 1 --> A' + e( 83 - 83) = 39.44554 eV 1 --> A' + e( 84 - 84) = 39.46702 eV 1 --> A'' + e( 85 - 85) = 39.84019 eV 1 --> A' + e( 86 - 87) = 40.59975 eV 2 --> A' + e( 86 - 87) = 40.59975 eV 2 --> A'' + e( 88 - 89) = 41.55008 eV 2 --> A' + e( 88 - 89) = 41.55008 eV 2 --> A'' + e( 90 - 90) = 42.05521 eV 1 --> A'' + e( 91 - 91) = 43.91389 eV 1 --> A' + e( 92 - 93) = 44.27285 eV 2 --> A' + e( 92 - 93) = 44.27285 eV 2 --> A'' + e( 94 - 95) = 44.64420 eV 2 --> A' + e( 94 - 95) = 44.64420 eV 2 --> A'' + e( 96 - 96) = 45.25832 eV 1 --> A' + e( 97 - 97) = 49.32507 eV 1 --> A'' + e( 98 - 99) = 49.92749 eV 2 --> A' + e( 98 - 99) = 49.92749 eV 2 --> A'' + e(100 -100) = 50.80522 eV 1 --> A' + e(101 -102) = 50.91980 eV 2 --> A' + e(101 -102) = 50.91980 eV 2 --> A'' + e(103 -103) = 51.17237 eV 1 --> A'' + e(104 -104) = 51.30133 eV 1 --> A'' + e(105 -105) = 53.33110 eV 1 --> A' + e(106 -106) = 54.09384 eV 1 --> A'' + e(107 -108) = 54.37672 eV 2 --> A' + e(107 -108) = 54.37672 eV 2 --> A'' + e(109 -109) = 54.47774 eV 1 --> A' + e(110 -111) = 55.02686 eV 2 --> A' + e(110 -111) = 55.02686 eV 2 --> A'' + e(112 -112) = 55.19948 eV 1 --> A' + e(113 -113) = 55.22139 eV 1 --> A' + e(114 -114) = 55.25536 eV 1 --> A'' + e(115 -115) = 56.39304 eV 1 --> A'' + e(116 -116) = 56.74523 eV 1 --> A' + e(117 -117) = 57.04583 eV 1 --> A'' + e(118 -118) = 57.16259 eV 1 --> A' + e(119 -120) = 57.21510 eV 2 --> A' + e(119 -120) = 57.21510 eV 2 --> A'' + e(121 -121) = 57.42094 eV 1 --> A' + e(122 -123) = 57.71670 eV 2 --> A' + e(122 -123) = 57.71670 eV 2 --> A'' + e(124 -124) = 57.76637 eV 1 --> A' + e(125 -125) = 57.94933 eV 1 --> A' + e(126 -127) = 58.42583 eV 2 --> A' + e(126 -127) = 58.42583 eV 2 --> A'' + e(128 -128) = 58.45348 eV 1 --> A' + e(129 -129) = 58.69354 eV 1 --> A' + e(130 -131) = 60.96604 eV 2 --> A' + e(130 -131) = 60.96604 eV 2 --> A'' + e(132 -132) = 61.27081 eV 1 --> A' + e(133 -133) = 62.65990 eV 1 --> A'' + e(134 -134) = 63.12946 eV 1 --> A' + e(135 -136) = 63.39138 eV 2 --> A' + e(135 -136) = 63.39138 eV 2 --> A'' + e(137 -137) = 64.06253 eV 1 --> A'' + e(138 -139) = 64.39857 eV 2 --> A' + e(138 -139) = 64.39857 eV 2 --> A'' + e(140 -141) = 64.52470 eV 2 --> A' + e(140 -141) = 64.52470 eV 2 --> A'' + e(142 -143) = 65.20049 eV 2 --> A' + e(142 -143) = 65.20049 eV 2 --> A'' + e(144 -144) = 65.24736 eV 1 --> A'' + e(145 -146) = 66.74898 eV 2 --> A' + e(145 -146) = 66.74898 eV 2 --> A'' + e(147 -147) = 67.47728 eV 1 --> A' + e(148 -149) = 67.47911 eV 2 --> A' + e(148 -149) = 67.47911 eV 2 --> A'' + e(150 -150) = 68.79026 eV 1 --> A' + e(151 -151) = 69.46380 eV 1 --> A' + e(152 -153) = 70.01588 eV 2 --> A' + e(152 -153) = 70.01588 eV 2 --> A'' + e(154 -155) = 72.06769 eV 2 --> A' + e(154 -155) = 72.06769 eV 2 --> A'' + e(156 -156) = 72.25744 eV 1 --> A'' + e(157 -157) = 72.37541 eV 1 --> A' + e(158 -159) = 72.59781 eV 2 --> A' + e(158 -159) = 72.59781 eV 2 --> A'' + e(160 -160) = 72.73555 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20833, 0.33333, 0.20833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.30464 eV 2 --> 2 A' + e( 3 - 3) = -3.36389 eV 1 --> A' + e( 4 - 5) = -2.66996 eV 2 --> A' + e( 4 - 5) = -2.66996 eV 2 --> A'' + e( 6 - 7) = -1.40238 eV 2 --> A' + e( 6 - 7) = -1.40238 eV 2 --> A'' + e( 8 - 8) = -0.92807 eV 1 --> A' + e( 9 - 9) = 1.63848 eV 1 --> A' + e( 10 - 11) = 2.08668 eV 2 --> A' + e( 10 - 11) = 2.08668 eV 2 --> A'' + e( 12 - 13) = 3.27438 eV 2 --> A' + e( 12 - 13) = 3.27438 eV 2 --> A'' + e( 14 - 14) = 3.91770 eV 1 --> A' + e( 15 - 15) = 5.59911 eV 1 --> A' + e( 16 - 17) = 6.07036 eV 2 --> A' + e( 16 - 17) = 6.07036 eV 2 --> A'' + e( 18 - 18) = 6.83241 eV 1 --> A' + e( 19 - 19) = 6.83610 eV 1 --> A' + e( 20 - 21) = 7.01430 eV 2 --> A' + e( 20 - 21) = 7.01430 eV 2 --> A'' + e( 22 - 22) = 7.72878 eV 1 --> A' + e( 23 - 24) = 8.21725 eV 2 --> A' + e( 23 - 24) = 8.21725 eV 2 --> A'' + e( 25 - 26) = 8.38877 eV 2 --> A' + e( 25 - 26) = 8.38877 eV 2 --> A'' + e( 27 - 27) = 8.54097 eV 1 --> A'' + e( 28 - 28) = 8.63618 eV 1 --> A'' + e( 29 - 29) = 10.73373 eV 1 --> A' + e( 30 - 30) = 11.01279 eV 1 --> A'' + e( 31 - 31) = 11.70137 eV 1 --> A' + e( 32 - 32) = 11.98058 eV 1 --> A'' + e( 33 - 33) = 19.40673 eV 1 --> A' + e( 34 - 34) = 19.63367 eV 1 --> A' + e( 35 - 36) = 19.91043 eV 2 --> A' + e( 35 - 36) = 19.91043 eV 2 --> A'' + e( 37 - 38) = 20.03097 eV 2 --> A' + e( 37 - 38) = 20.03097 eV 2 --> A'' + e( 39 - 39) = 20.53183 eV 1 --> A' + e( 40 - 40) = 20.90691 eV 1 --> A'' + e( 41 - 41) = 21.79148 eV 1 --> A' + e( 42 - 42) = 21.83602 eV 1 --> A' + e( 43 - 43) = 21.99632 eV 1 --> A' + e( 44 - 44) = 22.04257 eV 1 --> A'' + e( 45 - 45) = 24.22555 eV 1 --> A' + e( 46 - 47) = 24.43189 eV 2 --> A' + e( 46 - 47) = 24.43189 eV 2 --> A'' + e( 48 - 49) = 25.17183 eV 2 --> A' + e( 48 - 49) = 25.17183 eV 2 --> A'' + e( 50 - 51) = 25.42197 eV 2 --> A' + e( 50 - 51) = 25.42197 eV 2 --> A'' + e( 52 - 53) = 25.78990 eV 2 --> A' + e( 52 - 53) = 25.78990 eV 2 --> A'' + e( 54 - 54) = 25.88751 eV 1 --> A' + e( 55 - 55) = 25.92805 eV 1 --> A'' + e( 56 - 56) = 26.12195 eV 1 --> A' + e( 57 - 57) = 26.35173 eV 1 --> A'' + e( 58 - 59) = 27.13211 eV 2 --> A' + e( 58 - 59) = 27.13211 eV 2 --> A'' + e( 60 - 60) = 27.33523 eV 1 --> A' + e( 61 - 61) = 27.61102 eV 1 --> A' + e( 62 - 63) = 27.63474 eV 2 --> A' + e( 62 - 63) = 27.63474 eV 2 --> A'' + e( 64 - 64) = 27.77606 eV 1 --> A' + e( 65 - 65) = 32.40939 eV 1 --> A' + e( 66 - 67) = 32.90321 eV 2 --> A' + e( 66 - 67) = 32.90321 eV 2 --> A'' + e( 68 - 69) = 34.07713 eV 2 --> A' + e( 68 - 69) = 34.07713 eV 2 --> A'' + e( 70 - 70) = 34.22508 eV 1 --> A' + e( 71 - 71) = 34.23798 eV 1 --> A' + e( 72 - 72) = 34.64528 eV 1 --> A' + e( 73 - 73) = 34.68000 eV 1 --> A' + e( 74 - 74) = 34.71223 eV 1 --> A'' + e( 75 - 75) = 36.15082 eV 1 --> A' + e( 76 - 77) = 36.45613 eV 2 --> A' + e( 76 - 77) = 36.45613 eV 2 --> A'' + e( 78 - 78) = 36.79974 eV 1 --> A' + e( 79 - 80) = 37.16129 eV 2 --> A' + e( 79 - 80) = 37.16129 eV 2 --> A'' + e( 81 - 81) = 37.51823 eV 1 --> A'' + e( 82 - 82) = 37.71659 eV 1 --> A' + e( 83 - 83) = 39.28067 eV 1 --> A'' + e( 84 - 84) = 39.56070 eV 1 --> A' + e( 85 - 85) = 40.06269 eV 1 --> A' + e( 86 - 87) = 40.58852 eV 2 --> A' + e( 86 - 87) = 40.58852 eV 2 --> A'' + e( 88 - 89) = 41.53092 eV 2 --> A' + e( 88 - 89) = 41.53092 eV 2 --> A'' + e( 90 - 90) = 42.09671 eV 1 --> A'' + e( 91 - 91) = 43.87103 eV 1 --> A' + e( 92 - 93) = 44.31977 eV 2 --> A' + e( 92 - 93) = 44.31977 eV 2 --> A'' + e( 94 - 95) = 44.65494 eV 2 --> A' + e( 94 - 95) = 44.65494 eV 2 --> A'' + e( 96 - 96) = 45.36317 eV 1 --> A' + e( 97 - 97) = 49.36934 eV 1 --> A'' + e( 98 - 99) = 50.01836 eV 2 --> A' + e( 98 - 99) = 50.01836 eV 2 --> A'' + e(100 -100) = 50.58466 eV 1 --> A' + e(101 -102) = 51.10727 eV 2 --> A' + e(101 -102) = 51.10727 eV 2 --> A'' + e(103 -103) = 51.17725 eV 1 --> A'' + e(104 -104) = 51.35697 eV 1 --> A'' + e(105 -105) = 53.34044 eV 1 --> A' + e(106 -107) = 54.24249 eV 2 --> A' + e(106 -107) = 54.24249 eV 2 --> A'' + e(108 -108) = 54.27793 eV 1 --> A'' + e(109 -109) = 54.41260 eV 1 --> A' + e(110 -111) = 55.00440 eV 2 --> A' + e(110 -111) = 55.00440 eV 2 --> A'' + e(112 -112) = 55.11949 eV 1 --> A' + e(113 -113) = 55.14974 eV 1 --> A'' + e(114 -114) = 55.16121 eV 1 --> A' + e(115 -115) = 56.05659 eV 1 --> A'' + e(116 -116) = 56.76709 eV 1 --> A' + e(117 -118) = 57.09253 eV 2 --> A' + e(117 -118) = 57.09253 eV 2 --> A'' + e(119 -119) = 57.12809 eV 1 --> A'' + e(120 -120) = 57.16220 eV 1 --> A' + e(121 -121) = 57.46680 eV 1 --> A' + e(122 -123) = 57.70749 eV 2 --> A' + e(122 -123) = 57.70749 eV 2 --> A'' + e(124 -124) = 57.78241 eV 1 --> A' + e(125 -125) = 57.96129 eV 1 --> A' + e(126 -127) = 58.38128 eV 2 --> A' + e(126 -127) = 58.38128 eV 2 --> A'' + e(128 -128) = 58.55126 eV 1 --> A' + e(129 -129) = 58.87461 eV 1 --> A' + e(130 -130) = 60.89009 eV 1 --> A' + e(131 -132) = 61.07846 eV 2 --> A' + e(131 -132) = 61.07846 eV 2 --> A'' + e(133 -133) = 62.91045 eV 1 --> A' + e(134 -134) = 62.99188 eV 1 --> A'' + e(135 -136) = 63.31634 eV 2 --> A' + e(135 -136) = 63.31634 eV 2 --> A'' + e(137 -137) = 64.02907 eV 1 --> A'' + e(138 -139) = 64.31169 eV 2 --> A' + e(138 -139) = 64.31169 eV 2 --> A'' + e(140 -141) = 64.55513 eV 2 --> A' + e(140 -141) = 64.55513 eV 2 --> A'' + e(142 -143) = 65.29393 eV 2 --> A' + e(142 -143) = 65.29393 eV 2 --> A'' + e(144 -144) = 65.33248 eV 1 --> A'' + e(145 -146) = 66.92514 eV 2 --> A' + e(145 -146) = 66.92514 eV 2 --> A'' + e(147 -147) = 67.55666 eV 1 --> A' + e(148 -149) = 67.64945 eV 2 --> A' + e(148 -149) = 67.64945 eV 2 --> A'' + e(150 -150) = 69.01771 eV 1 --> A' + e(151 -151) = 69.41179 eV 1 --> A' + e(152 -153) = 69.84408 eV 2 --> A' + e(152 -153) = 69.84408 eV 2 --> A'' + e(154 -155) = 72.07372 eV 2 --> A' + e(154 -155) = 72.07372 eV 2 --> A'' + e(156 -156) = 72.15775 eV 1 --> A'' + e(157 -157) = 72.30852 eV 1 --> A' + e(158 -159) = 72.48647 eV 2 --> A' + e(158 -159) = 72.48647 eV 2 --> A'' + e(160 -160) = 72.69865 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20417, 0.34167, 0.20417 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.28483 eV 1 --> A' + e( 2 - 2) = -6.28473 eV 1 --> A' + e( 3 - 3) = -3.48684 eV 1 --> A' + e( 4 - 5) = -2.72021 eV 2 --> A' + e( 4 - 5) = -2.72021 eV 2 --> A'' + e( 6 - 7) = -1.33035 eV 2 --> A' + e( 6 - 7) = -1.33035 eV 2 --> A'' + e( 8 - 8) = -0.84533 eV 1 --> A' + e( 9 - 9) = 1.59204 eV 1 --> A' + e( 10 - 11) = 2.04978 eV 2 --> A' + e( 10 - 11) = 2.04978 eV 2 --> A'' + e( 12 - 13) = 3.35222 eV 2 --> A' + e( 12 - 13) = 3.35222 eV 2 --> A'' + e( 14 - 14) = 4.06244 eV 1 --> A' + e( 15 - 15) = 5.50047 eV 1 --> A' + e( 16 - 17) = 6.01278 eV 2 --> A' + e( 16 - 17) = 6.01278 eV 2 --> A'' + e( 18 - 18) = 6.84118 eV 1 --> A' + e( 19 - 19) = 6.84604 eV 1 --> A' + e( 20 - 21) = 7.01706 eV 2 --> A' + e( 20 - 21) = 7.01706 eV 2 --> A'' + e( 22 - 22) = 7.83849 eV 1 --> A' + e( 23 - 24) = 8.16117 eV 2 --> A' + e( 23 - 24) = 8.16117 eV 2 --> A'' + e( 25 - 26) = 8.38369 eV 2 --> A' + e( 25 - 26) = 8.38369 eV 2 --> A'' + e( 27 - 27) = 8.55397 eV 1 --> A'' + e( 28 - 28) = 8.65935 eV 1 --> A'' + e( 29 - 29) = 10.60439 eV 1 --> A' + e( 30 - 30) = 10.93856 eV 1 --> A'' + e( 31 - 31) = 11.65937 eV 1 --> A' + e( 32 - 32) = 11.99359 eV 1 --> A'' + e( 33 - 33) = 19.39163 eV 1 --> A' + e( 34 - 34) = 19.64940 eV 1 --> A' + e( 35 - 36) = 19.99148 eV 2 --> A' + e( 35 - 36) = 19.99148 eV 2 --> A'' + e( 37 - 38) = 20.12965 eV 2 --> A' + e( 37 - 38) = 20.12965 eV 2 --> A'' + e( 39 - 39) = 20.45298 eV 1 --> A' + e( 40 - 40) = 20.90450 eV 1 --> A'' + e( 41 - 41) = 21.84595 eV 1 --> A' + e( 42 - 42) = 21.88391 eV 1 --> A' + e( 43 - 43) = 22.08176 eV 1 --> A' + e( 44 - 44) = 22.14686 eV 1 --> A'' + e( 45 - 45) = 24.18798 eV 1 --> A' + e( 46 - 47) = 24.37999 eV 2 --> A' + e( 46 - 47) = 24.37999 eV 2 --> A'' + e( 48 - 49) = 25.14377 eV 2 --> A' + e( 48 - 49) = 25.14377 eV 2 --> A'' + e( 50 - 51) = 25.33984 eV 2 --> A' + e( 50 - 51) = 25.33984 eV 2 --> A'' + e( 52 - 53) = 25.78130 eV 2 --> A' + e( 52 - 53) = 25.78130 eV 2 --> A'' + e( 54 - 54) = 25.88367 eV 1 --> A'' + e( 55 - 55) = 25.99941 eV 1 --> A' + e( 56 - 56) = 26.05374 eV 1 --> A' + e( 57 - 57) = 26.34719 eV 1 --> A'' + e( 58 - 59) = 27.17300 eV 2 --> A' + e( 58 - 59) = 27.17300 eV 2 --> A'' + e( 60 - 60) = 27.39171 eV 1 --> A' + e( 61 - 61) = 27.51741 eV 1 --> A' + e( 62 - 63) = 27.71861 eV 2 --> A' + e( 62 - 63) = 27.71861 eV 2 --> A'' + e( 64 - 64) = 27.73232 eV 1 --> A' + e( 65 - 65) = 32.26116 eV 1 --> A' + e( 66 - 67) = 32.79705 eV 2 --> A' + e( 66 - 67) = 32.79705 eV 2 --> A'' + e( 68 - 69) = 34.08511 eV 2 --> A' + e( 68 - 69) = 34.08511 eV 2 --> A'' + e( 70 - 70) = 34.24726 eV 1 --> A' + e( 71 - 71) = 34.25939 eV 1 --> A' + e( 72 - 72) = 34.55884 eV 1 --> A' + e( 73 - 73) = 34.60834 eV 1 --> A'' + e( 74 - 74) = 34.74055 eV 1 --> A' + e( 75 - 75) = 36.06097 eV 1 --> A' + e( 76 - 77) = 36.38733 eV 2 --> A' + e( 76 - 77) = 36.38733 eV 2 --> A'' + e( 78 - 78) = 36.82143 eV 1 --> A' + e( 79 - 80) = 37.14609 eV 2 --> A' + e( 79 - 80) = 37.14609 eV 2 --> A'' + e( 81 - 81) = 37.68815 eV 1 --> A'' + e( 82 - 82) = 37.77285 eV 1 --> A' + e( 83 - 83) = 39.09543 eV 1 --> A'' + e( 84 - 84) = 39.68394 eV 1 --> A' + e( 85 - 85) = 40.30150 eV 1 --> A' + e( 86 - 87) = 40.58506 eV 2 --> A' + e( 86 - 87) = 40.58506 eV 2 --> A'' + e( 88 - 89) = 41.49275 eV 2 --> A' + e( 88 - 89) = 41.49275 eV 2 --> A'' + e( 90 - 90) = 42.12388 eV 1 --> A'' + e( 91 - 91) = 43.83077 eV 1 --> A' + e( 92 - 93) = 44.38604 eV 2 --> A' + e( 92 - 93) = 44.38604 eV 2 --> A'' + e( 94 - 95) = 44.66531 eV 2 --> A' + e( 94 - 95) = 44.66531 eV 2 --> A'' + e( 96 - 96) = 45.47002 eV 1 --> A' + e( 97 - 97) = 49.43241 eV 1 --> A'' + e( 98 - 99) = 50.11765 eV 2 --> A' + e( 98 - 99) = 50.11765 eV 2 --> A'' + e(100 -100) = 50.36250 eV 1 --> A' + e(101 -101) = 51.05667 eV 1 --> A'' + e(102 -103) = 51.30071 eV 2 --> A' + e(102 -103) = 51.30071 eV 2 --> A'' + e(104 -104) = 51.54337 eV 1 --> A'' + e(105 -105) = 53.33908 eV 1 --> A' + e(106 -107) = 54.09937 eV 2 --> A' + e(106 -107) = 54.09937 eV 2 --> A'' + e(108 -108) = 54.34977 eV 1 --> A' + e(109 -109) = 54.46485 eV 1 --> A'' + e(110 -111) = 54.98059 eV 2 --> A' + e(110 -111) = 54.98059 eV 2 --> A'' + e(112 -112) = 55.02047 eV 1 --> A' + e(113 -113) = 55.04439 eV 1 --> A'' + e(114 -114) = 55.10886 eV 1 --> A' + e(115 -115) = 55.72265 eV 1 --> A'' + e(116 -116) = 56.77893 eV 1 --> A' + e(117 -118) = 56.96571 eV 2 --> A' + e(117 -118) = 56.96571 eV 2 --> A'' + e(119 -119) = 57.15400 eV 1 --> A' + e(120 -120) = 57.20704 eV 1 --> A'' + e(121 -121) = 57.51100 eV 1 --> A' + e(122 -123) = 57.69864 eV 2 --> A' + e(122 -123) = 57.69864 eV 2 --> A'' + e(124 -124) = 57.80102 eV 1 --> A' + e(125 -125) = 57.97044 eV 1 --> A' + e(126 -127) = 58.34468 eV 2 --> A' + e(126 -127) = 58.34468 eV 2 --> A'' + e(128 -128) = 58.66070 eV 1 --> A' + e(129 -129) = 59.07657 eV 1 --> A' + e(130 -130) = 60.51087 eV 1 --> A' + e(131 -132) = 61.17273 eV 2 --> A' + e(131 -132) = 61.17273 eV 2 --> A'' + e(133 -133) = 62.70393 eV 1 --> A' + e(134 -135) = 63.25274 eV 2 --> A' + e(134 -135) = 63.25274 eV 2 --> A'' + e(136 -136) = 63.30141 eV 1 --> A'' + e(137 -137) = 64.01825 eV 1 --> A'' + e(138 -139) = 64.21604 eV 2 --> A' + e(138 -139) = 64.21604 eV 2 --> A'' + e(140 -141) = 64.60911 eV 2 --> A' + e(140 -141) = 64.60911 eV 2 --> A'' + e(142 -143) = 65.39135 eV 2 --> A' + e(142 -143) = 65.39135 eV 2 --> A'' + e(144 -144) = 65.42012 eV 1 --> A'' + e(145 -146) = 67.08902 eV 2 --> A' + e(145 -146) = 67.08902 eV 2 --> A'' + e(147 -147) = 67.55935 eV 1 --> A' + e(148 -149) = 67.82018 eV 2 --> A' + e(148 -149) = 67.82018 eV 2 --> A'' + e(150 -150) = 69.19899 eV 1 --> A' + e(151 -151) = 69.43369 eV 1 --> A' + e(152 -153) = 69.67765 eV 2 --> A' + e(152 -153) = 69.67765 eV 2 --> A'' + e(154 -154) = 72.04791 eV 1 --> A'' + e(155 -156) = 72.06338 eV 2 --> A' + e(155 -156) = 72.06338 eV 2 --> A'' + e(157 -157) = 72.23794 eV 1 --> A' + e(158 -159) = 72.37650 eV 2 --> A' + e(158 -159) = 72.37650 eV 2 --> A'' + e(160 -160) = 72.65488 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.35000, 0.20000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.26314 eV 1 --> A' + e( 2 - 2) = -6.26299 eV 1 --> A' + e( 3 - 3) = -3.60861 eV 1 --> A' + e( 4 - 5) = -2.76882 eV 2 --> A' + e( 4 - 5) = -2.76882 eV 2 --> A'' + e( 6 - 7) = -1.25793 eV 2 --> A' + e( 6 - 7) = -1.25793 eV 2 --> A'' + e( 8 - 8) = -0.77478 eV 1 --> A' + e( 9 - 9) = 1.56020 eV 1 --> A' + e( 10 - 11) = 2.01587 eV 2 --> A' + e( 10 - 11) = 2.01587 eV 2 --> A'' + e( 12 - 13) = 3.43138 eV 2 --> A' + e( 12 - 13) = 3.43138 eV 2 --> A'' + e( 14 - 14) = 4.20891 eV 1 --> A' + e( 15 - 15) = 5.40314 eV 1 --> A' + e( 16 - 17) = 5.95592 eV 2 --> A' + e( 16 - 17) = 5.95592 eV 2 --> A'' + e( 18 - 18) = 6.85061 eV 1 --> A' + e( 19 - 19) = 6.85684 eV 1 --> A' + e( 20 - 21) = 7.00972 eV 2 --> A' + e( 20 - 21) = 7.00972 eV 2 --> A'' + e( 22 - 22) = 7.94833 eV 1 --> A' + e( 23 - 24) = 8.10215 eV 2 --> A' + e( 23 - 24) = 8.10215 eV 2 --> A'' + e( 25 - 26) = 8.38501 eV 2 --> A' + e( 25 - 26) = 8.38501 eV 2 --> A'' + e( 27 - 27) = 8.56860 eV 1 --> A'' + e( 28 - 28) = 8.68428 eV 1 --> A'' + e( 29 - 29) = 10.46969 eV 1 --> A' + e( 30 - 30) = 10.86302 eV 1 --> A'' + e( 31 - 31) = 11.61093 eV 1 --> A' + e( 32 - 32) = 12.00283 eV 1 --> A'' + e( 33 - 33) = 19.37538 eV 1 --> A' + e( 34 - 34) = 19.66617 eV 1 --> A' + e( 35 - 36) = 20.07846 eV 2 --> A' + e( 35 - 36) = 20.07846 eV 2 --> A'' + e( 37 - 38) = 20.23635 eV 2 --> A' + e( 37 - 38) = 20.23635 eV 2 --> A'' + e( 39 - 39) = 20.37318 eV 1 --> A' + e( 40 - 40) = 20.90720 eV 1 --> A'' + e( 41 - 41) = 21.88347 eV 1 --> A' + e( 42 - 42) = 21.95065 eV 1 --> A' + e( 43 - 43) = 22.17385 eV 1 --> A' + e( 44 - 44) = 22.25463 eV 1 --> A'' + e( 45 - 45) = 24.15668 eV 1 --> A' + e( 46 - 47) = 24.32461 eV 2 --> A' + e( 46 - 47) = 24.32461 eV 2 --> A'' + e( 48 - 49) = 25.09819 eV 2 --> A' + e( 48 - 49) = 25.09819 eV 2 --> A'' + e( 50 - 51) = 25.26569 eV 2 --> A' + e( 50 - 51) = 25.26569 eV 2 --> A'' + e( 52 - 53) = 25.79090 eV 2 --> A' + e( 52 - 53) = 25.79090 eV 2 --> A'' + e( 54 - 54) = 25.83710 eV 1 --> A'' + e( 55 - 55) = 25.98499 eV 1 --> A' + e( 56 - 56) = 26.11202 eV 1 --> A' + e( 57 - 57) = 26.33975 eV 1 --> A'' + e( 58 - 59) = 27.21175 eV 2 --> A' + e( 58 - 59) = 27.21175 eV 2 --> A'' + e( 60 - 60) = 27.41450 eV 1 --> A' + e( 61 - 61) = 27.44827 eV 1 --> A' + e( 62 - 62) = 27.68716 eV 1 --> A' + e( 63 - 64) = 27.79852 eV 2 --> A' + e( 63 - 64) = 27.79852 eV 2 --> A'' + e( 65 - 65) = 32.11173 eV 1 --> A' + e( 66 - 67) = 32.69219 eV 2 --> A' + e( 66 - 67) = 32.69219 eV 2 --> A'' + e( 68 - 69) = 34.09011 eV 2 --> A' + e( 68 - 69) = 34.09011 eV 2 --> A'' + e( 70 - 70) = 34.27030 eV 1 --> A' + e( 71 - 71) = 34.27346 eV 1 --> A' + e( 72 - 72) = 34.49147 eV 1 --> A' + e( 73 - 73) = 34.50864 eV 1 --> A'' + e( 74 - 74) = 34.79404 eV 1 --> A' + e( 75 - 75) = 35.97321 eV 1 --> A' + e( 76 - 77) = 36.31833 eV 2 --> A' + e( 76 - 77) = 36.31833 eV 2 --> A'' + e( 78 - 78) = 36.83786 eV 1 --> A' + e( 79 - 80) = 37.12572 eV 2 --> A' + e( 79 - 80) = 37.12572 eV 2 --> A'' + e( 81 - 81) = 37.82658 eV 1 --> A' + e( 82 - 82) = 37.86029 eV 1 --> A'' + e( 83 - 83) = 38.91188 eV 1 --> A'' + e( 84 - 84) = 39.81497 eV 1 --> A' + e( 85 - 85) = 40.55449 eV 1 --> A' + e( 86 - 87) = 40.59009 eV 2 --> A' + e( 86 - 87) = 40.59009 eV 2 --> A'' + e( 88 - 89) = 41.43736 eV 2 --> A' + e( 88 - 89) = 41.43736 eV 2 --> A'' + e( 90 - 90) = 42.13730 eV 1 --> A'' + e( 91 - 91) = 43.79288 eV 1 --> A' + e( 92 - 93) = 44.47084 eV 2 --> A' + e( 92 - 93) = 44.47084 eV 2 --> A'' + e( 94 - 95) = 44.67639 eV 2 --> A' + e( 94 - 95) = 44.67639 eV 2 --> A'' + e( 96 - 96) = 45.57852 eV 1 --> A' + e( 97 - 97) = 49.51350 eV 1 --> A'' + e( 98 - 98) = 50.13930 eV 1 --> A' + e( 99 -100) = 50.22303 eV 2 --> A' + e( 99 -100) = 50.22303 eV 2 --> A'' + e(101 -101) = 50.93962 eV 1 --> A'' + e(102 -103) = 51.49951 eV 2 --> A' + e(102 -103) = 51.49951 eV 2 --> A'' + e(104 -104) = 51.73065 eV 1 --> A'' + e(105 -105) = 53.32912 eV 1 --> A' + e(106 -107) = 53.95004 eV 2 --> A' + e(106 -107) = 53.95004 eV 2 --> A'' + e(108 -108) = 54.28987 eV 1 --> A' + e(109 -109) = 54.65455 eV 1 --> A'' + e(110 -110) = 54.92456 eV 1 --> A' + e(111 -111) = 54.93943 eV 1 --> A'' + e(112 -113) = 54.95688 eV 2 --> A' + e(112 -113) = 54.95688 eV 2 --> A'' + e(114 -114) = 55.04169 eV 1 --> A' + e(115 -115) = 55.39149 eV 1 --> A'' + e(116 -116) = 56.77942 eV 1 --> A' + e(117 -118) = 56.83731 eV 2 --> A' + e(117 -118) = 56.83731 eV 2 --> A'' + e(119 -119) = 57.13834 eV 1 --> A' + e(120 -120) = 57.28237 eV 1 --> A'' + e(121 -121) = 57.55603 eV 1 --> A' + e(122 -123) = 57.69308 eV 2 --> A' + e(122 -123) = 57.69308 eV 2 --> A'' + e(124 -124) = 57.82174 eV 1 --> A' + e(125 -125) = 57.97728 eV 1 --> A' + e(126 -127) = 58.31423 eV 2 --> A' + e(126 -127) = 58.31423 eV 2 --> A'' + e(128 -128) = 58.78095 eV 1 --> A' + e(129 -129) = 59.29663 eV 1 --> A' + e(130 -130) = 60.13430 eV 1 --> A' + e(131 -132) = 61.25062 eV 2 --> A' + e(131 -132) = 61.25062 eV 2 --> A'' + e(133 -133) = 62.50908 eV 1 --> A' + e(134 -135) = 63.20077 eV 2 --> A' + e(134 -135) = 63.20077 eV 2 --> A'' + e(136 -136) = 63.54873 eV 1 --> A'' + e(137 -137) = 64.06953 eV 1 --> A'' + e(138 -139) = 64.12210 eV 2 --> A' + e(138 -139) = 64.12210 eV 2 --> A'' + e(140 -141) = 64.67978 eV 2 --> A' + e(140 -141) = 64.67978 eV 2 --> A'' + e(142 -143) = 65.49292 eV 2 --> A' + e(142 -143) = 65.49292 eV 2 --> A'' + e(144 -144) = 65.51042 eV 1 --> A'' + e(145 -146) = 67.23700 eV 2 --> A' + e(145 -146) = 67.23700 eV 2 --> A'' + e(147 -147) = 67.49747 eV 1 --> A' + e(148 -149) = 67.99075 eV 2 --> A' + e(148 -149) = 67.99075 eV 2 --> A'' + e(150 -150) = 69.32416 eV 1 --> A' + e(151 -151) = 69.51857 eV 1 --> A' + e(152 -153) = 69.52080 eV 2 --> A' + e(152 -153) = 69.52080 eV 2 --> A'' + e(154 -154) = 71.92743 eV 1 --> A'' + e(155 -156) = 72.03172 eV 2 --> A' + e(155 -156) = 72.03172 eV 2 --> A'' + e(157 -157) = 72.16413 eV 1 --> A' + e(158 -159) = 72.27560 eV 2 --> A' + e(158 -159) = 72.27560 eV 2 --> A'' + e(160 -160) = 72.60417 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19583, 0.35833, 0.19583 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.23956 eV 1 --> A' + e( 2 - 2) = -6.23939 eV 1 --> A' + e( 3 - 3) = -3.72902 eV 1 --> A' + e( 4 - 5) = -2.81603 eV 2 --> A' + e( 4 - 5) = -2.81603 eV 2 --> A'' + e( 6 - 7) = -1.18560 eV 2 --> A' + e( 6 - 7) = -1.18560 eV 2 --> A'' + e( 8 - 8) = -0.71817 eV 1 --> A' + e( 9 - 9) = 1.54464 eV 1 --> A' + e( 10 - 11) = 1.98437 eV 2 --> A' + e( 10 - 11) = 1.98437 eV 2 --> A'' + e( 12 - 13) = 3.51174 eV 2 --> A' + e( 12 - 13) = 3.51174 eV 2 --> A'' + e( 14 - 14) = 4.35560 eV 1 --> A' + e( 15 - 15) = 5.30721 eV 1 --> A' + e( 16 - 17) = 5.89852 eV 2 --> A' + e( 16 - 17) = 5.89852 eV 2 --> A'' + e( 18 - 18) = 6.86064 eV 1 --> A' + e( 19 - 19) = 6.86865 eV 1 --> A' + e( 20 - 21) = 6.99205 eV 2 --> A' + e( 20 - 21) = 6.99205 eV 2 --> A'' + e( 22 - 23) = 8.03952 eV 2 --> A' + e( 22 - 23) = 8.03952 eV 2 --> A'' + e( 24 - 24) = 8.05781 eV 1 --> A' + e( 25 - 26) = 8.39297 eV 2 --> A' + e( 25 - 26) = 8.39297 eV 2 --> A'' + e( 27 - 27) = 8.58483 eV 1 --> A'' + e( 28 - 28) = 8.71240 eV 1 --> A'' + e( 29 - 29) = 10.33025 eV 1 --> A' + e( 30 - 30) = 10.78608 eV 1 --> A'' + e( 31 - 31) = 11.55337 eV 1 --> A' + e( 32 - 32) = 12.00839 eV 1 --> A'' + e( 33 - 33) = 19.35784 eV 1 --> A' + e( 34 - 34) = 19.68401 eV 1 --> A' + e( 35 - 36) = 20.17047 eV 2 --> A' + e( 35 - 36) = 20.17047 eV 2 --> A'' + e( 37 - 37) = 20.29225 eV 1 --> A' + e( 38 - 39) = 20.35002 eV 2 --> A' + e( 38 - 39) = 20.35002 eV 2 --> A'' + e( 40 - 40) = 20.91623 eV 1 --> A'' + e( 41 - 41) = 21.91384 eV 1 --> A' + e( 42 - 42) = 22.02685 eV 1 --> A' + e( 43 - 43) = 22.26998 eV 1 --> A' + e( 44 - 44) = 22.36568 eV 1 --> A'' + e( 45 - 45) = 24.13030 eV 1 --> A' + e( 46 - 47) = 24.26474 eV 2 --> A' + e( 46 - 47) = 24.26474 eV 2 --> A'' + e( 48 - 49) = 25.03663 eV 2 --> A' + e( 48 - 49) = 25.03663 eV 2 --> A'' + e( 50 - 51) = 25.19908 eV 2 --> A' + e( 50 - 51) = 25.19908 eV 2 --> A'' + e( 52 - 52) = 25.78818 eV 1 --> A'' + e( 53 - 54) = 25.81467 eV 2 --> A' + e( 53 - 54) = 25.81467 eV 2 --> A'' + e( 55 - 55) = 25.91507 eV 1 --> A' + e( 56 - 56) = 26.22495 eV 1 --> A' + e( 57 - 57) = 26.32932 eV 1 --> A'' + e( 58 - 59) = 27.24637 eV 2 --> A' + e( 58 - 59) = 27.24637 eV 2 --> A'' + e( 60 - 60) = 27.30248 eV 1 --> A' + e( 61 - 61) = 27.50498 eV 1 --> A' + e( 62 - 62) = 27.64102 eV 1 --> A' + e( 63 - 64) = 27.86872 eV 2 --> A' + e( 63 - 64) = 27.86872 eV 2 --> A'' + e( 65 - 65) = 31.96146 eV 1 --> A' + e( 66 - 67) = 32.58655 eV 2 --> A' + e( 66 - 67) = 32.58655 eV 2 --> A'' + e( 68 - 69) = 34.09087 eV 2 --> A' + e( 68 - 69) = 34.09087 eV 2 --> A'' + e( 70 - 70) = 34.26822 eV 1 --> A' + e( 71 - 71) = 34.29463 eV 1 --> A' + e( 72 - 72) = 34.41332 eV 1 --> A'' + e( 73 - 73) = 34.45476 eV 1 --> A' + e( 74 - 74) = 34.83953 eV 1 --> A' + e( 75 - 75) = 35.88550 eV 1 --> A' + e( 76 - 77) = 36.24786 eV 2 --> A' + e( 76 - 77) = 36.24786 eV 2 --> A'' + e( 78 - 78) = 36.85064 eV 1 --> A' + e( 79 - 80) = 37.10237 eV 2 --> A' + e( 79 - 80) = 37.10237 eV 2 --> A'' + e( 81 - 81) = 37.87776 eV 1 --> A' + e( 82 - 82) = 38.03453 eV 1 --> A'' + e( 83 - 83) = 38.73054 eV 1 --> A'' + e( 84 - 84) = 39.95341 eV 1 --> A' + e( 85 - 86) = 40.60268 eV 2 --> A' + e( 85 - 86) = 40.60268 eV 2 --> A'' + e( 87 - 87) = 40.82038 eV 1 --> A' + e( 88 - 89) = 41.36631 eV 2 --> A' + e( 88 - 89) = 41.36631 eV 2 --> A'' + e( 90 - 90) = 42.13820 eV 1 --> A'' + e( 91 - 91) = 43.75618 eV 1 --> A' + e( 92 - 93) = 44.57207 eV 2 --> A' + e( 92 - 93) = 44.57207 eV 2 --> A'' + e( 94 - 95) = 44.68791 eV 2 --> A' + e( 94 - 95) = 44.68791 eV 2 --> A'' + e( 96 - 96) = 45.68828 eV 1 --> A' + e( 97 - 97) = 49.61207 eV 1 --> A'' + e( 98 - 98) = 49.91572 eV 1 --> A' + e( 99 -100) = 50.33163 eV 2 --> A' + e( 99 -100) = 50.33163 eV 2 --> A'' + e(101 -101) = 50.82602 eV 1 --> A'' + e(102 -103) = 51.70069 eV 2 --> A' + e(102 -103) = 51.70069 eV 2 --> A'' + e(104 -104) = 51.91793 eV 1 --> A'' + e(105 -105) = 53.31089 eV 1 --> A' + e(106 -107) = 53.79703 eV 2 --> A' + e(106 -107) = 53.79703 eV 2 --> A'' + e(108 -108) = 54.23277 eV 1 --> A' + e(109 -109) = 54.83306 eV 1 --> A' + e(110 -110) = 54.83474 eV 1 --> A'' + e(111 -111) = 54.84703 eV 1 --> A'' + e(112 -113) = 54.93291 eV 2 --> A' + e(112 -113) = 54.93291 eV 2 --> A'' + e(114 -114) = 54.95920 eV 1 --> A' + e(115 -115) = 55.06405 eV 1 --> A'' + e(116 -117) = 56.70724 eV 2 --> A' + e(116 -117) = 56.70724 eV 2 --> A'' + e(118 -118) = 56.76752 eV 1 --> A' + e(119 -119) = 57.11622 eV 1 --> A' + e(120 -120) = 57.35682 eV 1 --> A'' + e(121 -121) = 57.60034 eV 1 --> A' + e(122 -123) = 57.68851 eV 2 --> A' + e(122 -123) = 57.68851 eV 2 --> A'' + e(124 -124) = 57.84395 eV 1 --> A' + e(125 -125) = 57.98262 eV 1 --> A' + e(126 -127) = 58.28697 eV 2 --> A' + e(126 -127) = 58.28697 eV 2 --> A'' + e(128 -128) = 58.91109 eV 1 --> A' + e(129 -129) = 59.53184 eV 1 --> A' + e(130 -130) = 59.76120 eV 1 --> A' + e(131 -132) = 61.30925 eV 2 --> A' + e(131 -132) = 61.30925 eV 2 --> A'' + e(133 -133) = 62.32428 eV 1 --> A' + e(134 -135) = 63.15939 eV 2 --> A' + e(134 -135) = 63.15939 eV 2 --> A'' + e(136 -136) = 63.66890 eV 1 --> A'' + e(137 -138) = 64.03189 eV 2 --> A' + e(137 -138) = 64.03189 eV 2 --> A'' + e(139 -139) = 64.24753 eV 1 --> A'' + e(140 -141) = 64.76436 eV 2 --> A' + e(140 -141) = 64.76436 eV 2 --> A'' + e(142 -143) = 65.59794 eV 2 --> A' + e(142 -143) = 65.59794 eV 2 --> A'' + e(144 -144) = 65.60384 eV 1 --> A'' + e(145 -146) = 67.35744 eV 2 --> A' + e(145 -146) = 67.35744 eV 2 --> A'' + e(147 -147) = 67.39343 eV 1 --> A' + e(148 -149) = 68.16022 eV 2 --> A' + e(148 -149) = 68.16022 eV 2 --> A'' + e(150 -151) = 69.37768 eV 2 --> A' + e(150 -151) = 69.37768 eV 2 --> A'' + e(152 -152) = 69.38506 eV 1 --> A' + e(153 -153) = 69.64574 eV 1 --> A' + e(154 -154) = 71.79559 eV 1 --> A'' + e(155 -156) = 71.96843 eV 2 --> A' + e(155 -156) = 71.96843 eV 2 --> A'' + e(157 -157) = 72.08930 eV 1 --> A' + e(158 -159) = 72.19464 eV 2 --> A' + e(158 -159) = 72.19464 eV 2 --> A'' + e(160 -160) = 72.54758 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19167, 0.36667, 0.19167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.21428 eV 1 --> A' + e( 2 - 2) = -6.21389 eV 1 --> A' + e( 3 - 3) = -3.84826 eV 1 --> A' + e( 4 - 5) = -2.86169 eV 2 --> A' + e( 4 - 5) = -2.86169 eV 2 --> A'' + e( 6 - 7) = -1.11321 eV 2 --> A' + e( 6 - 7) = -1.11321 eV 2 --> A'' + e( 8 - 8) = -0.67688 eV 1 --> A' + e( 9 - 9) = 1.54659 eV 1 --> A' + e( 10 - 11) = 1.95565 eV 2 --> A' + e( 10 - 11) = 1.95565 eV 2 --> A'' + e( 12 - 13) = 3.59320 eV 2 --> A' + e( 12 - 13) = 3.59320 eV 2 --> A'' + e( 14 - 14) = 4.50471 eV 1 --> A' + e( 15 - 15) = 5.21244 eV 1 --> A' + e( 16 - 17) = 5.84148 eV 2 --> A' + e( 16 - 17) = 5.84148 eV 2 --> A'' + e( 18 - 18) = 6.87124 eV 1 --> A' + e( 19 - 19) = 6.88102 eV 1 --> A' + e( 20 - 21) = 6.96299 eV 2 --> A' + e( 20 - 21) = 6.96299 eV 2 --> A'' + e( 22 - 23) = 7.97376 eV 2 --> A' + e( 22 - 23) = 7.97376 eV 2 --> A'' + e( 24 - 24) = 8.16668 eV 1 --> A' + e( 25 - 26) = 8.40819 eV 2 --> A' + e( 25 - 26) = 8.40819 eV 2 --> A'' + e( 27 - 27) = 8.60215 eV 1 --> A'' + e( 28 - 28) = 8.74025 eV 1 --> A'' + e( 29 - 29) = 10.18601 eV 1 --> A' + e( 30 - 30) = 10.70836 eV 1 --> A'' + e( 31 - 31) = 11.48954 eV 1 --> A' + e( 32 - 32) = 12.01017 eV 1 --> A'' + e( 33 - 33) = 19.33906 eV 1 --> A' + e( 34 - 34) = 19.70283 eV 1 --> A' + e( 35 - 35) = 20.21057 eV 1 --> A' + e( 36 - 37) = 20.26699 eV 2 --> A' + e( 36 - 37) = 20.26699 eV 2 --> A'' + e( 38 - 39) = 20.47039 eV 2 --> A' + e( 38 - 39) = 20.47039 eV 2 --> A'' + e( 40 - 40) = 20.92662 eV 1 --> A'' + e( 41 - 41) = 21.94066 eV 1 --> A' + e( 42 - 42) = 22.10649 eV 1 --> A' + e( 43 - 43) = 22.37408 eV 1 --> A' + e( 44 - 44) = 22.47990 eV 1 --> A'' + e( 45 - 45) = 24.10969 eV 1 --> A' + e( 46 - 47) = 24.20007 eV 2 --> A' + e( 46 - 47) = 24.20007 eV 2 --> A'' + e( 48 - 49) = 24.96385 eV 2 --> A' + e( 48 - 49) = 24.96385 eV 2 --> A'' + e( 50 - 51) = 25.14155 eV 2 --> A' + e( 50 - 51) = 25.14155 eV 2 --> A'' + e( 52 - 52) = 25.73616 eV 1 --> A'' + e( 53 - 53) = 25.84255 eV 1 --> A' + e( 54 - 55) = 25.85037 eV 2 --> A' + e( 54 - 55) = 25.85037 eV 2 --> A'' + e( 56 - 56) = 26.31475 eV 1 --> A'' + e( 57 - 57) = 26.33769 eV 1 --> A' + e( 58 - 58) = 27.18192 eV 1 --> A' + e( 59 - 60) = 27.27584 eV 2 --> A' + e( 59 - 60) = 27.27584 eV 2 --> A'' + e( 61 - 61) = 27.56056 eV 1 --> A' + e( 62 - 62) = 27.59422 eV 1 --> A' + e( 63 - 64) = 27.92992 eV 2 --> A' + e( 63 - 64) = 27.92992 eV 2 --> A'' + e( 65 - 65) = 31.81073 eV 1 --> A' + e( 66 - 67) = 32.48474 eV 2 --> A' + e( 66 - 67) = 32.48474 eV 2 --> A'' + e( 68 - 69) = 34.08828 eV 2 --> A' + e( 68 - 69) = 34.08828 eV 2 --> A'' + e( 70 - 70) = 34.23755 eV 1 --> A' + e( 71 - 71) = 34.31791 eV 1 --> A' + e( 72 - 72) = 34.32223 eV 1 --> A'' + e( 73 - 73) = 34.45508 eV 1 --> A' + e( 74 - 74) = 34.87513 eV 1 --> A' + e( 75 - 75) = 35.80289 eV 1 --> A' + e( 76 - 77) = 36.17697 eV 2 --> A' + e( 76 - 77) = 36.17697 eV 2 --> A'' + e( 78 - 78) = 36.86096 eV 1 --> A' + e( 79 - 80) = 37.07576 eV 2 --> A' + e( 79 - 80) = 37.07576 eV 2 --> A'' + e( 81 - 81) = 37.92598 eV 1 --> A' + e( 82 - 82) = 38.21084 eV 1 --> A'' + e( 83 - 83) = 38.55191 eV 1 --> A'' + e( 84 - 84) = 40.09928 eV 1 --> A' + e( 85 - 86) = 40.62224 eV 2 --> A' + e( 85 - 86) = 40.62224 eV 2 --> A'' + e( 87 - 87) = 41.09624 eV 1 --> A' + e( 88 - 89) = 41.28236 eV 2 --> A' + e( 88 - 89) = 41.28236 eV 2 --> A'' + e( 90 - 90) = 42.12667 eV 1 --> A'' + e( 91 - 91) = 43.72232 eV 1 --> A' + e( 92 - 93) = 44.68775 eV 2 --> A' + e( 92 - 93) = 44.68775 eV 2 --> A'' + e( 94 - 95) = 44.70083 eV 2 --> A' + e( 94 - 95) = 44.70083 eV 2 --> A'' + e( 96 - 96) = 45.79876 eV 1 --> A' + e( 97 - 97) = 49.69182 eV 1 --> A' + e( 98 - 98) = 49.72555 eV 1 --> A'' + e( 99 -100) = 50.43986 eV 2 --> A' + e( 99 -100) = 50.43986 eV 2 --> A'' + e(101 -101) = 50.71612 eV 1 --> A'' + e(102 -103) = 51.90329 eV 2 --> A' + e(102 -103) = 51.90329 eV 2 --> A'' + e(104 -104) = 52.10371 eV 1 --> A'' + e(105 -105) = 53.28653 eV 1 --> A' + e(106 -107) = 53.64437 eV 2 --> A' + e(106 -107) = 53.64437 eV 2 --> A'' + e(108 -108) = 54.17908 eV 1 --> A' + e(109 -109) = 54.73092 eV 1 --> A'' + e(110 -110) = 54.73897 eV 1 --> A'' + e(111 -111) = 54.74337 eV 1 --> A' + e(112 -112) = 54.86111 eV 1 --> A' + e(113 -114) = 54.91100 eV 2 --> A' + e(113 -114) = 54.91100 eV 2 --> A'' + e(115 -115) = 55.04218 eV 1 --> A'' + e(116 -117) = 56.57675 eV 2 --> A' + e(116 -117) = 56.57675 eV 2 --> A'' + e(118 -118) = 56.74367 eV 1 --> A' + e(119 -119) = 57.08701 eV 1 --> A' + e(120 -120) = 57.41895 eV 1 --> A'' + e(121 -121) = 57.65100 eV 1 --> A' + e(122 -123) = 57.68619 eV 2 --> A' + e(122 -123) = 57.68619 eV 2 --> A'' + e(124 -124) = 57.86627 eV 1 --> A' + e(125 -125) = 57.98740 eV 1 --> A' + e(126 -127) = 58.26203 eV 2 --> A' + e(126 -127) = 58.26203 eV 2 --> A'' + e(128 -128) = 59.05024 eV 1 --> A' + e(129 -129) = 59.39310 eV 1 --> A' + e(130 -130) = 59.78030 eV 1 --> A' + e(131 -132) = 61.34936 eV 2 --> A' + e(131 -132) = 61.34936 eV 2 --> A'' + e(133 -133) = 62.14708 eV 1 --> A' + e(134 -135) = 63.12844 eV 2 --> A' + e(134 -135) = 63.12844 eV 2 --> A'' + e(136 -136) = 63.69144 eV 1 --> A'' + e(137 -138) = 63.94660 eV 2 --> A' + e(137 -138) = 63.94660 eV 2 --> A'' + e(139 -139) = 64.52132 eV 1 --> A'' + e(140 -141) = 64.86213 eV 2 --> A' + e(140 -141) = 64.86213 eV 2 --> A'' + e(142 -142) = 65.69980 eV 1 --> A'' + e(143 -144) = 65.70617 eV 2 --> A' + e(143 -144) = 65.70617 eV 2 --> A'' + e(145 -145) = 67.26648 eV 1 --> A' + e(146 -147) = 67.44512 eV 2 --> A' + e(146 -147) = 67.44512 eV 2 --> A'' + e(148 -149) = 68.32783 eV 2 --> A' + e(148 -149) = 68.32783 eV 2 --> A'' + e(150 -151) = 69.25417 eV 2 --> A' + e(150 -151) = 69.25417 eV 2 --> A'' + e(152 -152) = 69.37973 eV 1 --> A' + e(153 -153) = 69.79612 eV 1 --> A' + e(154 -154) = 71.65243 eV 1 --> A'' + e(155 -156) = 71.87213 eV 2 --> A' + e(155 -156) = 71.87213 eV 2 --> A'' + e(157 -157) = 72.00969 eV 1 --> A' + e(158 -159) = 72.13519 eV 2 --> A' + e(158 -159) = 72.13519 eV 2 --> A'' + e(160 -160) = 72.48107 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18750, 0.37500, 0.18750 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.18698 eV 1 --> A' + e( 2 - 2) = -6.18650 eV 1 --> A' + e( 3 - 3) = -3.96615 eV 1 --> A' + e( 4 - 5) = -2.90571 eV 2 --> A' + e( 4 - 5) = -2.90571 eV 2 --> A'' + e( 6 - 7) = -1.04104 eV 2 --> A' + e( 6 - 7) = -1.04104 eV 2 --> A'' + e( 8 - 8) = -0.65177 eV 1 --> A' + e( 9 - 9) = 1.56582 eV 1 --> A' + e( 10 - 11) = 1.92979 eV 2 --> A' + e( 10 - 11) = 1.92979 eV 2 --> A'' + e( 12 - 13) = 3.67571 eV 2 --> A' + e( 12 - 13) = 3.67571 eV 2 --> A'' + e( 14 - 14) = 4.65486 eV 1 --> A' + e( 15 - 15) = 5.11951 eV 1 --> A' + e( 16 - 17) = 5.78506 eV 2 --> A' + e( 16 - 17) = 5.78506 eV 2 --> A'' + e( 18 - 18) = 6.88198 eV 1 --> A' + e( 19 - 19) = 6.89374 eV 1 --> A' + e( 20 - 21) = 6.92364 eV 2 --> A' + e( 20 - 21) = 6.92364 eV 2 --> A'' + e( 22 - 23) = 7.90535 eV 2 --> A' + e( 22 - 23) = 7.90535 eV 2 --> A'' + e( 24 - 24) = 8.27535 eV 1 --> A' + e( 25 - 26) = 8.43084 eV 2 --> A' + e( 25 - 26) = 8.43084 eV 2 --> A'' + e( 27 - 27) = 8.62113 eV 1 --> A'' + e( 28 - 28) = 8.77041 eV 1 --> A'' + e( 29 - 29) = 10.03723 eV 1 --> A' + e( 30 - 30) = 10.62973 eV 1 --> A'' + e( 31 - 31) = 11.41780 eV 1 --> A' + e( 32 - 32) = 12.00793 eV 1 --> A'' + e( 33 - 33) = 19.31839 eV 1 --> A' + e( 34 - 34) = 19.72283 eV 1 --> A' + e( 35 - 35) = 20.12785 eV 1 --> A' + e( 36 - 37) = 20.36746 eV 2 --> A' + e( 36 - 37) = 20.36746 eV 2 --> A'' + e( 38 - 39) = 20.59707 eV 2 --> A' + e( 38 - 39) = 20.59707 eV 2 --> A'' + e( 40 - 40) = 20.94347 eV 1 --> A'' + e( 41 - 41) = 21.96429 eV 1 --> A' + e( 42 - 42) = 22.18682 eV 1 --> A' + e( 43 - 43) = 22.48279 eV 1 --> A' + e( 44 - 44) = 22.59705 eV 1 --> A'' + e( 45 - 45) = 24.09497 eV 1 --> A' + e( 46 - 47) = 24.13057 eV 2 --> A' + e( 46 - 47) = 24.13057 eV 2 --> A'' + e( 48 - 49) = 24.88317 eV 2 --> A' + e( 48 - 49) = 24.88317 eV 2 --> A'' + e( 50 - 51) = 25.09440 eV 2 --> A' + e( 50 - 51) = 25.09440 eV 2 --> A'' + e( 52 - 52) = 25.68234 eV 1 --> A'' + e( 53 - 53) = 25.77035 eV 1 --> A' + e( 54 - 55) = 25.89431 eV 2 --> A' + e( 54 - 55) = 25.89431 eV 2 --> A'' + e( 56 - 56) = 26.29643 eV 1 --> A'' + e( 57 - 57) = 26.44807 eV 1 --> A' + e( 58 - 58) = 27.05322 eV 1 --> A' + e( 59 - 60) = 27.30121 eV 2 --> A' + e( 59 - 60) = 27.30121 eV 2 --> A'' + e( 61 - 61) = 27.54715 eV 1 --> A' + e( 62 - 62) = 27.61746 eV 1 --> A' + e( 63 - 64) = 27.98162 eV 2 --> A' + e( 63 - 64) = 27.98162 eV 2 --> A'' + e( 65 - 65) = 31.65879 eV 1 --> A' + e( 66 - 67) = 32.38745 eV 2 --> A' + e( 66 - 67) = 32.38745 eV 2 --> A'' + e( 68 - 69) = 34.08260 eV 2 --> A' + e( 68 - 69) = 34.08260 eV 2 --> A'' + e( 70 - 70) = 34.19433 eV 1 --> A' + e( 71 - 71) = 34.23579 eV 1 --> A'' + e( 72 - 72) = 34.34145 eV 1 --> A' + e( 73 - 73) = 34.47885 eV 1 --> A' + e( 74 - 74) = 34.90003 eV 1 --> A' + e( 75 - 75) = 35.72262 eV 1 --> A' + e( 76 - 77) = 36.10607 eV 2 --> A' + e( 76 - 77) = 36.10607 eV 2 --> A'' + e( 78 - 78) = 36.86965 eV 1 --> A' + e( 79 - 80) = 37.04627 eV 2 --> A' + e( 79 - 80) = 37.04627 eV 2 --> A'' + e( 81 - 81) = 37.97066 eV 1 --> A' + e( 82 - 82) = 38.37582 eV 1 --> A'' + e( 83 - 83) = 38.38911 eV 1 --> A'' + e( 84 - 84) = 40.25225 eV 1 --> A' + e( 85 - 86) = 40.64816 eV 2 --> A' + e( 85 - 86) = 40.64816 eV 2 --> A'' + e( 87 - 88) = 41.18920 eV 2 --> A' + e( 87 - 88) = 41.18920 eV 2 --> A'' + e( 89 - 89) = 41.38167 eV 1 --> A' + e( 90 - 90) = 42.10420 eV 1 --> A'' + e( 91 - 91) = 43.68972 eV 1 --> A' + e( 92 - 93) = 44.71537 eV 2 --> A' + e( 92 - 93) = 44.71537 eV 2 --> A'' + e( 94 - 95) = 44.81583 eV 2 --> A' + e( 94 - 95) = 44.81583 eV 2 --> A'' + e( 96 - 96) = 45.90914 eV 1 --> A' + e( 97 - 97) = 49.46779 eV 1 --> A' + e( 98 - 98) = 49.85290 eV 1 --> A'' + e( 99 -100) = 50.54353 eV 2 --> A' + e( 99 -100) = 50.54353 eV 2 --> A'' + e(101 -101) = 50.60980 eV 1 --> A'' + e(102 -103) = 52.10580 eV 2 --> A' + e(102 -103) = 52.10580 eV 2 --> A'' + e(104 -104) = 52.28754 eV 1 --> A'' + e(105 -105) = 53.25643 eV 1 --> A' + e(106 -107) = 53.49729 eV 2 --> A' + e(106 -107) = 53.49729 eV 2 --> A'' + e(108 -108) = 54.12891 eV 1 --> A' + e(109 -109) = 54.41839 eV 1 --> A'' + e(110 -110) = 54.62785 eV 1 --> A'' + e(111 -111) = 54.65832 eV 1 --> A' + e(112 -112) = 54.74754 eV 1 --> A' + e(113 -114) = 54.89172 eV 2 --> A' + e(113 -114) = 54.89172 eV 2 --> A'' + e(115 -115) = 55.23985 eV 1 --> A'' + e(116 -117) = 56.44653 eV 2 --> A' + e(116 -117) = 56.44653 eV 2 --> A'' + e(118 -118) = 56.70819 eV 1 --> A' + e(119 -119) = 57.05036 eV 1 --> A' + e(120 -120) = 57.48043 eV 1 --> A'' + e(121 -122) = 57.68658 eV 2 --> A' + e(121 -122) = 57.68658 eV 2 --> A'' + e(123 -123) = 57.70468 eV 1 --> A' + e(124 -124) = 57.88575 eV 1 --> A' + e(125 -125) = 57.99044 eV 1 --> A' + e(126 -127) = 58.23837 eV 2 --> A' + e(126 -127) = 58.23837 eV 2 --> A'' + e(128 -128) = 59.03377 eV 1 --> A' + e(129 -129) = 59.19768 eV 1 --> A' + e(130 -130) = 60.04008 eV 1 --> A' + e(131 -132) = 61.37129 eV 2 --> A' + e(131 -132) = 61.37129 eV 2 --> A'' + e(133 -133) = 61.97449 eV 1 --> A' + e(134 -135) = 63.10756 eV 2 --> A' + e(134 -135) = 63.10756 eV 2 --> A'' + e(136 -136) = 63.68129 eV 1 --> A'' + e(137 -138) = 63.86673 eV 2 --> A' + e(137 -138) = 63.86673 eV 2 --> A'' + e(139 -139) = 64.82649 eV 1 --> A'' + e(140 -141) = 64.97185 eV 2 --> A' + e(140 -141) = 64.97185 eV 2 --> A'' + e(142 -142) = 65.79880 eV 1 --> A'' + e(143 -144) = 65.81818 eV 2 --> A' + e(143 -144) = 65.81818 eV 2 --> A'' + e(145 -145) = 67.13570 eV 1 --> A' + e(146 -147) = 67.49332 eV 2 --> A' + e(146 -147) = 67.49332 eV 2 --> A'' + e(148 -149) = 68.49251 eV 2 --> A' + e(148 -149) = 68.49251 eV 2 --> A'' + e(150 -151) = 69.15535 eV 2 --> A' + e(150 -151) = 69.15535 eV 2 --> A'' + e(152 -152) = 69.30879 eV 1 --> A' + e(153 -153) = 69.95662 eV 1 --> A' + e(154 -154) = 71.49731 eV 1 --> A'' + e(155 -156) = 71.75729 eV 2 --> A' + e(155 -156) = 71.75729 eV 2 --> A'' + e(157 -157) = 71.92982 eV 1 --> A' + e(158 -159) = 72.08681 eV 2 --> A' + e(158 -159) = 72.08681 eV 2 --> A'' + e(160 -160) = 72.40899 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18333, 0.38333, 0.18333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.15780 eV 1 --> A' + e( 2 - 2) = -6.15722 eV 1 --> A' + e( 3 - 3) = -4.08222 eV 1 --> A' + e( 4 - 5) = -2.94822 eV 2 --> A' + e( 4 - 5) = -2.94822 eV 2 --> A'' + e( 6 - 7) = -0.96926 eV 2 --> A' + e( 6 - 7) = -0.96926 eV 2 --> A'' + e( 8 - 8) = -0.64230 eV 1 --> A' + e( 9 - 9) = 1.60472 eV 1 --> A' + e( 10 - 11) = 1.90687 eV 2 --> A' + e( 10 - 11) = 1.90687 eV 2 --> A'' + e( 12 - 13) = 3.75899 eV 2 --> A' + e( 12 - 13) = 3.75899 eV 2 --> A'' + e( 14 - 14) = 4.80714 eV 1 --> A' + e( 15 - 15) = 5.02877 eV 1 --> A' + e( 16 - 17) = 5.72835 eV 2 --> A' + e( 16 - 17) = 5.72835 eV 2 --> A'' + e( 18 - 19) = 6.87461 eV 2 --> A' + e( 18 - 19) = 6.87461 eV 2 --> A'' + e( 20 - 20) = 6.89353 eV 1 --> A' + e( 21 - 21) = 6.90740 eV 1 --> A' + e( 22 - 23) = 7.83445 eV 2 --> A' + e( 22 - 23) = 7.83445 eV 2 --> A'' + e( 24 - 24) = 8.38387 eV 1 --> A' + e( 25 - 26) = 8.46011 eV 2 --> A' + e( 25 - 26) = 8.46011 eV 2 --> A'' + e( 27 - 27) = 8.64218 eV 1 --> A'' + e( 28 - 28) = 8.80241 eV 1 --> A'' + e( 29 - 29) = 9.88530 eV 1 --> A' + e( 30 - 30) = 10.55042 eV 1 --> A'' + e( 31 - 31) = 11.34126 eV 1 --> A' + e( 32 - 32) = 12.00272 eV 1 --> A'' + e( 33 - 33) = 19.29739 eV 1 --> A' + e( 34 - 34) = 19.74429 eV 1 --> A' + e( 35 - 35) = 20.04497 eV 1 --> A' + e( 36 - 37) = 20.47122 eV 2 --> A' + e( 36 - 37) = 20.47122 eV 2 --> A'' + e( 38 - 39) = 20.72954 eV 2 --> A' + e( 38 - 39) = 20.72954 eV 2 --> A'' + e( 40 - 40) = 20.96499 eV 1 --> A'' + e( 41 - 41) = 21.98640 eV 1 --> A' + e( 42 - 42) = 22.27233 eV 1 --> A' + e( 43 - 43) = 22.59741 eV 1 --> A' + e( 44 - 44) = 22.71707 eV 1 --> A'' + e( 45 - 46) = 24.05612 eV 2 --> A' + e( 45 - 46) = 24.05612 eV 2 --> A'' + e( 47 - 47) = 24.08615 eV 1 --> A' + e( 48 - 49) = 24.79704 eV 2 --> A' + e( 48 - 49) = 24.79704 eV 2 --> A'' + e( 50 - 51) = 25.05671 eV 2 --> A' + e( 50 - 51) = 25.05671 eV 2 --> A'' + e( 52 - 52) = 25.62704 eV 1 --> A'' + e( 53 - 53) = 25.69712 eV 1 --> A' + e( 54 - 55) = 25.94398 eV 2 --> A' + e( 54 - 55) = 25.94398 eV 2 --> A'' + e( 56 - 56) = 26.27870 eV 1 --> A'' + e( 57 - 57) = 26.55947 eV 1 --> A' + e( 58 - 58) = 26.91701 eV 1 --> A' + e( 59 - 60) = 27.32191 eV 2 --> A' + e( 59 - 60) = 27.32191 eV 2 --> A'' + e( 61 - 61) = 27.50030 eV 1 --> A' + e( 62 - 62) = 27.67572 eV 1 --> A' + e( 63 - 64) = 28.02003 eV 2 --> A' + e( 63 - 64) = 28.02003 eV 2 --> A'' + e( 65 - 65) = 31.51186 eV 1 --> A' + e( 66 - 67) = 32.29645 eV 2 --> A' + e( 66 - 67) = 32.29645 eV 2 --> A'' + e( 68 - 69) = 34.07372 eV 2 --> A' + e( 68 - 69) = 34.07372 eV 2 --> A'' + e( 70 - 70) = 34.15045 eV 1 --> A' + e( 71 - 71) = 34.15402 eV 1 --> A'' + e( 72 - 72) = 34.36481 eV 1 --> A' + e( 73 - 73) = 34.51391 eV 1 --> A' + e( 74 - 74) = 34.91492 eV 1 --> A' + e( 75 - 75) = 35.65402 eV 1 --> A' + e( 76 - 77) = 36.03527 eV 2 --> A' + e( 76 - 77) = 36.03527 eV 2 --> A'' + e( 78 - 78) = 36.87821 eV 1 --> A' + e( 79 - 80) = 37.01431 eV 2 --> A' + e( 79 - 80) = 37.01431 eV 2 --> A'' + e( 81 - 81) = 38.01511 eV 1 --> A' + e( 82 - 82) = 38.20427 eV 1 --> A'' + e( 83 - 83) = 38.56926 eV 1 --> A'' + e( 84 - 84) = 40.41219 eV 1 --> A' + e( 85 - 86) = 40.67980 eV 2 --> A' + e( 85 - 86) = 40.67980 eV 2 --> A'' + e( 87 - 88) = 41.08674 eV 2 --> A' + e( 87 - 88) = 41.08674 eV 2 --> A'' + e( 89 - 89) = 41.67534 eV 1 --> A' + e( 90 - 90) = 42.07259 eV 1 --> A'' + e( 91 - 91) = 43.65936 eV 1 --> A' + e( 92 - 93) = 44.73164 eV 2 --> A' + e( 92 - 93) = 44.73164 eV 2 --> A'' + e( 94 - 95) = 44.95383 eV 2 --> A' + e( 94 - 95) = 44.95383 eV 2 --> A'' + e( 96 - 96) = 46.02054 eV 1 --> A' + e( 97 - 97) = 49.24478 eV 1 --> A' + e( 98 - 98) = 49.99222 eV 1 --> A'' + e( 99 - 99) = 50.50715 eV 1 --> A'' + e(100 -101) = 50.63692 eV 2 --> A' + e(100 -101) = 50.63692 eV 2 --> A'' + e(102 -103) = 52.30607 eV 2 --> A' + e(102 -103) = 52.30607 eV 2 --> A'' + e(104 -104) = 52.47085 eV 1 --> A'' + e(105 -105) = 53.22307 eV 1 --> A' + e(106 -107) = 53.36179 eV 2 --> A' + e(106 -107) = 53.36179 eV 2 --> A'' + e(108 -108) = 54.08215 eV 1 --> A' + e(109 -109) = 54.10268 eV 1 --> A'' + e(110 -110) = 54.52565 eV 1 --> A'' + e(111 -111) = 54.57662 eV 1 --> A' + e(112 -112) = 54.61953 eV 1 --> A' + e(113 -114) = 54.87607 eV 2 --> A' + e(113 -114) = 54.87607 eV 2 --> A'' + e(115 -115) = 55.44033 eV 1 --> A'' + e(116 -117) = 56.31622 eV 2 --> A' + e(116 -117) = 56.31622 eV 2 --> A'' + e(118 -118) = 56.66211 eV 1 --> A' + e(119 -119) = 57.01027 eV 1 --> A' + e(120 -120) = 57.53794 eV 1 --> A'' + e(121 -122) = 57.68977 eV 2 --> A' + e(121 -122) = 57.68977 eV 2 --> A'' + e(123 -123) = 57.76095 eV 1 --> A' + e(124 -124) = 57.89688 eV 1 --> A' + e(125 -125) = 57.99961 eV 1 --> A' + e(126 -127) = 58.21515 eV 2 --> A' + e(126 -127) = 58.21515 eV 2 --> A'' + e(128 -128) = 58.69047 eV 1 --> A' + e(129 -129) = 59.35254 eV 1 --> A' + e(130 -130) = 60.30985 eV 1 --> A' + e(131 -132) = 61.37552 eV 2 --> A' + e(131 -132) = 61.37552 eV 2 --> A'' + e(133 -133) = 61.80399 eV 1 --> A' + e(134 -135) = 63.09612 eV 2 --> A' + e(134 -135) = 63.09612 eV 2 --> A'' + e(136 -136) = 63.66279 eV 1 --> A'' + e(137 -138) = 63.79236 eV 2 --> A' + e(137 -138) = 63.79236 eV 2 --> A'' + e(139 -140) = 65.09121 eV 2 --> A' + e(139 -140) = 65.09121 eV 2 --> A'' + e(141 -141) = 65.14009 eV 1 --> A'' + e(142 -142) = 65.90152 eV 1 --> A'' + e(143 -144) = 65.93257 eV 2 --> A' + e(143 -144) = 65.93257 eV 2 --> A'' + e(145 -145) = 67.01079 eV 1 --> A' + e(146 -147) = 67.49712 eV 2 --> A' + e(146 -147) = 67.49712 eV 2 --> A'' + e(148 -149) = 68.65287 eV 2 --> A' + e(148 -149) = 68.65287 eV 2 --> A'' + e(150 -151) = 69.08247 eV 2 --> A' + e(150 -151) = 69.08247 eV 2 --> A'' + e(152 -152) = 69.18061 eV 1 --> A' + e(153 -153) = 70.12030 eV 1 --> A' + e(154 -154) = 71.32993 eV 1 --> A'' + e(155 -156) = 71.63506 eV 2 --> A' + e(155 -156) = 71.63506 eV 2 --> A'' + e(157 -157) = 71.84821 eV 1 --> A' + e(158 -159) = 72.03992 eV 2 --> A' + e(158 -159) = 72.03992 eV 2 --> A'' + e(160 -160) = 72.33061 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17917, 0.39167, 0.17917 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.12674 eV 1 --> A' + e( 2 - 2) = -6.12606 eV 1 --> A' + e( 3 - 3) = -4.19720 eV 1 --> A' + e( 4 - 5) = -2.98907 eV 2 --> A' + e( 4 - 5) = -2.98907 eV 2 --> A'' + e( 6 - 7) = -0.89803 eV 2 --> A' + e( 6 - 7) = -0.89803 eV 2 --> A'' + e( 8 - 8) = -0.64822 eV 1 --> A' + e( 9 - 9) = 1.65972 eV 1 --> A' + e( 10 - 11) = 1.88705 eV 2 --> A' + e( 10 - 11) = 1.88705 eV 2 --> A'' + e( 12 - 13) = 3.84278 eV 2 --> A' + e( 12 - 13) = 3.84278 eV 2 --> A'' + e( 14 - 14) = 4.94001 eV 1 --> A' + e( 15 - 15) = 4.96064 eV 1 --> A' + e( 16 - 17) = 5.67192 eV 2 --> A' + e( 16 - 17) = 5.67192 eV 2 --> A'' + e( 18 - 19) = 6.81682 eV 2 --> A' + e( 18 - 19) = 6.81682 eV 2 --> A'' + e( 20 - 20) = 6.90546 eV 1 --> A' + e( 21 - 21) = 6.92152 eV 1 --> A' + e( 22 - 23) = 7.76171 eV 2 --> A' + e( 22 - 23) = 7.76171 eV 2 --> A'' + e( 24 - 24) = 8.49236 eV 1 --> A' + e( 25 - 26) = 8.49568 eV 2 --> A' + e( 25 - 26) = 8.49568 eV 2 --> A'' + e( 27 - 27) = 8.66489 eV 1 --> A'' + e( 28 - 28) = 8.83629 eV 1 --> A'' + e( 29 - 29) = 9.72984 eV 1 --> A' + e( 30 - 30) = 10.47051 eV 1 --> A'' + e( 31 - 31) = 11.25894 eV 1 --> A' + e( 32 - 32) = 11.99478 eV 1 --> A'' + e( 33 - 33) = 19.27491 eV 1 --> A' + e( 34 - 34) = 19.76688 eV 1 --> A' + e( 35 - 35) = 19.96169 eV 1 --> A' + e( 36 - 37) = 20.57779 eV 2 --> A' + e( 36 - 37) = 20.57779 eV 2 --> A'' + e( 38 - 39) = 20.86744 eV 2 --> A' + e( 38 - 39) = 20.86744 eV 2 --> A'' + e( 40 - 40) = 20.99217 eV 1 --> A'' + e( 41 - 41) = 22.00658 eV 1 --> A' + e( 42 - 42) = 22.36031 eV 1 --> A' + e( 43 - 43) = 22.71672 eV 1 --> A' + e( 44 - 44) = 22.83975 eV 1 --> A'' + e( 45 - 46) = 23.97752 eV 2 --> A' + e( 45 - 46) = 23.97752 eV 2 --> A'' + e( 47 - 47) = 24.08343 eV 1 --> A' + e( 48 - 49) = 24.70726 eV 2 --> A' + e( 48 - 49) = 24.70726 eV 2 --> A'' + e( 50 - 51) = 25.02930 eV 2 --> A' + e( 50 - 51) = 25.02930 eV 2 --> A'' + e( 52 - 52) = 25.56918 eV 1 --> A'' + e( 53 - 53) = 25.62484 eV 1 --> A' + e( 54 - 55) = 25.99813 eV 2 --> A' + e( 54 - 55) = 25.99813 eV 2 --> A'' + e( 56 - 56) = 26.25524 eV 1 --> A'' + e( 57 - 57) = 26.66902 eV 1 --> A' + e( 58 - 58) = 26.77383 eV 1 --> A' + e( 59 - 60) = 27.33688 eV 2 --> A' + e( 59 - 60) = 27.33688 eV 2 --> A'' + e( 61 - 61) = 27.45284 eV 1 --> A' + e( 62 - 62) = 27.73678 eV 1 --> A' + e( 63 - 64) = 28.04529 eV 2 --> A' + e( 63 - 64) = 28.04529 eV 2 --> A'' + e( 65 - 65) = 31.36339 eV 1 --> A' + e( 66 - 67) = 32.21461 eV 2 --> A' + e( 66 - 67) = 32.21461 eV 2 --> A'' + e( 68 - 69) = 34.06200 eV 2 --> A' + e( 68 - 69) = 34.06200 eV 2 --> A'' + e( 70 - 70) = 34.07714 eV 1 --> A'' + e( 71 - 71) = 34.11054 eV 1 --> A' + e( 72 - 72) = 34.38747 eV 1 --> A' + e( 73 - 73) = 34.55504 eV 1 --> A' + e( 74 - 74) = 34.91355 eV 1 --> A' + e( 75 - 75) = 35.59298 eV 1 --> A' + e( 76 - 77) = 35.96562 eV 2 --> A' + e( 76 - 77) = 35.96562 eV 2 --> A'' + e( 78 - 78) = 36.88663 eV 1 --> A' + e( 79 - 80) = 36.98052 eV 2 --> A' + e( 79 - 80) = 36.98052 eV 2 --> A'' + e( 81 - 81) = 38.03652 eV 1 --> A'' + e( 82 - 82) = 38.05787 eV 1 --> A' + e( 83 - 83) = 38.75118 eV 1 --> A'' + e( 84 - 84) = 40.57894 eV 1 --> A' + e( 85 - 86) = 40.71659 eV 2 --> A' + e( 85 - 86) = 40.71659 eV 2 --> A'' + e( 87 - 88) = 40.97839 eV 2 --> A' + e( 87 - 88) = 40.97839 eV 2 --> A'' + e( 89 - 89) = 41.97643 eV 1 --> A' + e( 90 - 90) = 42.03248 eV 1 --> A'' + e( 91 - 91) = 43.62993 eV 1 --> A' + e( 92 - 93) = 44.74988 eV 2 --> A' + e( 92 - 93) = 44.74988 eV 2 --> A'' + e( 94 - 95) = 45.09998 eV 2 --> A' + e( 94 - 95) = 45.09998 eV 2 --> A'' + e( 96 - 96) = 46.13034 eV 1 --> A' + e( 97 - 97) = 49.02256 eV 1 --> A' + e( 98 - 98) = 50.14081 eV 1 --> A'' + e( 99 - 99) = 50.40816 eV 1 --> A'' + e(100 -101) = 50.71334 eV 2 --> A' + e(100 -101) = 50.71334 eV 2 --> A'' + e(102 -103) = 52.50274 eV 2 --> A' + e(102 -103) = 52.50274 eV 2 --> A'' + e(104 -104) = 52.64903 eV 1 --> A'' + e(105 -105) = 53.18664 eV 1 --> A' + e(106 -107) = 53.24546 eV 2 --> A' + e(106 -107) = 53.24546 eV 2 --> A'' + e(108 -108) = 53.79306 eV 1 --> A'' + e(109 -109) = 54.03912 eV 1 --> A' + e(110 -110) = 54.42443 eV 1 --> A'' + e(111 -111) = 54.47774 eV 1 --> A' + e(112 -112) = 54.49938 eV 1 --> A' + e(113 -114) = 54.86562 eV 2 --> A' + e(113 -114) = 54.86562 eV 2 --> A'' + e(115 -115) = 55.64429 eV 1 --> A'' + e(116 -117) = 56.18628 eV 2 --> A' + e(116 -117) = 56.18628 eV 2 --> A'' + e(118 -118) = 56.60628 eV 1 --> A' + e(119 -119) = 56.96557 eV 1 --> A' + e(120 -120) = 57.59250 eV 1 --> A'' + e(121 -122) = 57.69628 eV 2 --> A' + e(121 -122) = 57.69628 eV 2 --> A'' + e(123 -123) = 57.81917 eV 1 --> A' + e(124 -124) = 57.87615 eV 1 --> A' + e(125 -125) = 58.01107 eV 1 --> A' + e(126 -127) = 58.19192 eV 2 --> A' + e(126 -127) = 58.19192 eV 2 --> A'' + e(128 -128) = 58.38806 eV 1 --> A' + e(129 -129) = 59.51371 eV 1 --> A' + e(130 -130) = 60.58830 eV 1 --> A' + e(131 -132) = 61.36401 eV 2 --> A' + e(131 -132) = 61.36401 eV 2 --> A'' + e(133 -133) = 61.63214 eV 1 --> A' + e(134 -135) = 63.09381 eV 2 --> A' + e(134 -135) = 63.09381 eV 2 --> A'' + e(136 -136) = 63.64277 eV 1 --> A'' + e(137 -138) = 63.72349 eV 2 --> A' + e(137 -138) = 63.72349 eV 2 --> A'' + e(139 -140) = 65.21795 eV 2 --> A' + e(139 -140) = 65.21795 eV 2 --> A'' + e(141 -141) = 65.45281 eV 1 --> A'' + e(142 -142) = 66.00754 eV 1 --> A'' + e(143 -144) = 66.04995 eV 2 --> A' + e(143 -144) = 66.04995 eV 2 --> A'' + e(145 -145) = 66.89857 eV 1 --> A' + e(146 -147) = 67.45949 eV 2 --> A' + e(146 -147) = 67.45949 eV 2 --> A'' + e(148 -149) = 68.80679 eV 2 --> A' + e(148 -149) = 68.80679 eV 2 --> A'' + e(150 -150) = 69.00306 eV 1 --> A' + e(151 -152) = 69.03304 eV 2 --> A' + e(151 -152) = 69.03304 eV 2 --> A'' + e(153 -153) = 70.28109 eV 1 --> A' + e(154 -154) = 71.15007 eV 1 --> A'' + e(155 -156) = 71.51173 eV 2 --> A' + e(155 -156) = 71.51173 eV 2 --> A'' + e(157 -157) = 71.76676 eV 1 --> A' + e(158 -159) = 71.99188 eV 2 --> A' + e(158 -159) = 71.99188 eV 2 --> A'' + e(160 -160) = 72.24594 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 0.40000, 0.17500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.09383 eV 1 --> A' + e( 2 - 2) = -6.09303 eV 1 --> A' + e( 3 - 3) = -4.31084 eV 1 --> A' + e( 4 - 5) = -3.02837 eV 2 --> A' + e( 4 - 5) = -3.02837 eV 2 --> A'' + e( 6 - 7) = -0.82761 eV 2 --> A' + e( 6 - 7) = -0.82761 eV 2 --> A'' + e( 8 - 8) = -0.66793 eV 1 --> A' + e( 9 - 9) = 1.73027 eV 1 --> A' + e( 10 - 11) = 1.87007 eV 2 --> A' + e( 10 - 11) = 1.87007 eV 2 --> A'' + e( 12 - 13) = 3.92679 eV 2 --> A' + e( 12 - 13) = 3.92679 eV 2 --> A'' + e( 14 - 14) = 4.85352 eV 1 --> A' + e( 15 - 15) = 5.11540 eV 1 --> A' + e( 16 - 17) = 5.61548 eV 2 --> A' + e( 16 - 17) = 5.61548 eV 2 --> A'' + e( 18 - 19) = 6.75173 eV 2 --> A' + e( 18 - 19) = 6.75173 eV 2 --> A'' + e( 20 - 20) = 6.91772 eV 1 --> A' + e( 21 - 21) = 6.93601 eV 1 --> A' + e( 22 - 23) = 7.68725 eV 2 --> A' + e( 22 - 23) = 7.68725 eV 2 --> A'' + e( 24 - 25) = 8.53657 eV 2 --> A' + e( 24 - 25) = 8.53657 eV 2 --> A'' + e( 26 - 26) = 8.59993 eV 1 --> A' + e( 27 - 27) = 8.68912 eV 1 --> A'' + e( 28 - 28) = 8.87167 eV 1 --> A'' + e( 29 - 29) = 9.57189 eV 1 --> A' + e( 30 - 30) = 10.39014 eV 1 --> A'' + e( 31 - 31) = 11.17119 eV 1 --> A' + e( 32 - 32) = 11.98296 eV 1 --> A'' + e( 33 - 33) = 19.25104 eV 1 --> A' + e( 34 - 34) = 19.79105 eV 1 --> A' + e( 35 - 35) = 19.87813 eV 1 --> A' + e( 36 - 37) = 20.68577 eV 2 --> A' + e( 36 - 37) = 20.68577 eV 2 --> A'' + e( 38 - 39) = 21.00998 eV 2 --> A' + e( 38 - 39) = 21.00998 eV 2 --> A'' + e( 40 - 40) = 21.02181 eV 1 --> A'' + e( 41 - 41) = 22.02413 eV 1 --> A' + e( 42 - 42) = 22.44975 eV 1 --> A' + e( 43 - 43) = 22.84036 eV 1 --> A' + e( 44 - 44) = 22.96493 eV 1 --> A'' + e( 45 - 46) = 23.89476 eV 2 --> A' + e( 45 - 46) = 23.89476 eV 2 --> A'' + e( 47 - 47) = 24.08626 eV 1 --> A' + e( 48 - 49) = 24.61485 eV 2 --> A' + e( 48 - 49) = 24.61485 eV 2 --> A'' + e( 50 - 51) = 25.01162 eV 2 --> A' + e( 50 - 51) = 25.01162 eV 2 --> A'' + e( 52 - 52) = 25.50900 eV 1 --> A'' + e( 53 - 53) = 25.54937 eV 1 --> A' + e( 54 - 55) = 26.05473 eV 2 --> A' + e( 54 - 55) = 26.05473 eV 2 --> A'' + e( 56 - 56) = 26.22888 eV 1 --> A'' + e( 57 - 57) = 26.62430 eV 1 --> A' + e( 58 - 58) = 26.77650 eV 1 --> A' + e( 59 - 60) = 27.34789 eV 2 --> A' + e( 59 - 60) = 27.34789 eV 2 --> A'' + e( 61 - 61) = 27.40737 eV 1 --> A' + e( 62 - 62) = 27.79481 eV 1 --> A' + e( 63 - 64) = 28.05455 eV 2 --> A' + e( 63 - 64) = 28.05455 eV 2 --> A'' + e( 65 - 65) = 31.21876 eV 1 --> A' + e( 66 - 67) = 32.14179 eV 2 --> A' + e( 66 - 67) = 32.14179 eV 2 --> A'' + e( 68 - 68) = 34.00507 eV 1 --> A'' + e( 69 - 70) = 34.04687 eV 2 --> A' + e( 69 - 70) = 34.04687 eV 2 --> A'' + e( 71 - 71) = 34.07610 eV 1 --> A' + e( 72 - 72) = 34.40903 eV 1 --> A' + e( 73 - 73) = 34.60018 eV 1 --> A' + e( 74 - 74) = 34.89593 eV 1 --> A' + e( 75 - 75) = 35.54263 eV 1 --> A' + e( 76 - 77) = 35.89534 eV 2 --> A' + e( 76 - 77) = 35.89534 eV 2 --> A'' + e( 78 - 78) = 36.89632 eV 1 --> A' + e( 79 - 80) = 36.94413 eV 2 --> A' + e( 79 - 80) = 36.94413 eV 2 --> A'' + e( 81 - 81) = 37.87330 eV 1 --> A'' + e( 82 - 82) = 38.09705 eV 1 --> A' + e( 83 - 83) = 38.93479 eV 1 --> A'' + e( 84 - 84) = 40.75235 eV 1 --> A' + e( 85 - 86) = 40.75786 eV 2 --> A' + e( 85 - 86) = 40.75786 eV 2 --> A'' + e( 87 - 88) = 40.86556 eV 2 --> A' + e( 87 - 88) = 40.86556 eV 2 --> A'' + e( 89 - 89) = 41.98524 eV 1 --> A'' + e( 90 - 90) = 42.28394 eV 1 --> A' + e( 91 - 91) = 43.60148 eV 1 --> A' + e( 92 - 93) = 44.77009 eV 2 --> A' + e( 92 - 93) = 44.77009 eV 2 --> A'' + e( 94 - 95) = 45.25203 eV 2 --> A' + e( 94 - 95) = 45.25203 eV 2 --> A'' + e( 96 - 96) = 46.23836 eV 1 --> A' + e( 97 - 97) = 48.80148 eV 1 --> A' + e( 98 - 98) = 50.29541 eV 1 --> A'' + e( 99 - 99) = 50.31284 eV 1 --> A'' + e(100 -101) = 50.76491 eV 2 --> A' + e(100 -101) = 50.76491 eV 2 --> A'' + e(102 -103) = 52.69272 eV 2 --> A' + e(102 -103) = 52.69272 eV 2 --> A'' + e(104 -104) = 52.82309 eV 1 --> A'' + e(105 -105) = 53.14792 eV 1 --> A' + e(106 -107) = 53.15689 eV 2 --> A' + e(106 -107) = 53.15689 eV 2 --> A'' + e(108 -108) = 53.49125 eV 1 --> A'' + e(109 -109) = 53.99769 eV 1 --> A' + e(110 -111) = 54.32434 eV 2 --> A' + e(110 -111) = 54.32434 eV 2 --> A'' + e(112 -112) = 54.42546 eV 1 --> A' + e(113 -114) = 54.86132 eV 2 --> A' + e(113 -114) = 54.86132 eV 2 --> A'' + e(115 -115) = 55.84992 eV 1 --> A'' + e(116 -117) = 56.05618 eV 2 --> A' + e(116 -117) = 56.05618 eV 2 --> A'' + e(118 -118) = 56.54160 eV 1 --> A' + e(119 -119) = 56.91666 eV 1 --> A' + e(120 -120) = 57.63902 eV 1 --> A'' + e(121 -122) = 57.70576 eV 2 --> A' + e(121 -122) = 57.70576 eV 2 --> A'' + e(123 -123) = 57.74492 eV 1 --> A' + e(124 -124) = 57.87873 eV 1 --> A' + e(125 -125) = 58.02561 eV 1 --> A' + e(126 -127) = 58.16750 eV 2 --> A' + e(126 -127) = 58.16750 eV 2 --> A'' + e(128 -128) = 58.20296 eV 1 --> A' + e(129 -129) = 59.68181 eV 1 --> A' + e(130 -130) = 60.87438 eV 1 --> A' + e(131 -132) = 61.33696 eV 2 --> A' + e(131 -132) = 61.33696 eV 2 --> A'' + e(133 -133) = 61.45567 eV 1 --> A' + e(134 -135) = 63.09953 eV 2 --> A' + e(134 -135) = 63.09953 eV 2 --> A'' + e(136 -136) = 63.62506 eV 1 --> A'' + e(137 -138) = 63.65928 eV 2 --> A' + e(137 -138) = 63.65928 eV 2 --> A'' + e(139 -140) = 65.34877 eV 2 --> A' + e(139 -140) = 65.34877 eV 2 --> A'' + e(141 -141) = 65.76057 eV 1 --> A'' + e(142 -142) = 66.11711 eV 1 --> A'' + e(143 -144) = 66.16960 eV 2 --> A' + e(143 -144) = 66.16960 eV 2 --> A'' + e(145 -145) = 66.80209 eV 1 --> A' + e(146 -147) = 67.38833 eV 2 --> A' + e(146 -147) = 67.38833 eV 2 --> A'' + e(148 -148) = 68.78258 eV 1 --> A' + e(149 -150) = 68.95241 eV 2 --> A' + e(149 -150) = 68.95241 eV 2 --> A'' + e(151 -152) = 68.99946 eV 2 --> A' + e(151 -152) = 68.99946 eV 2 --> A'' + e(153 -153) = 70.43800 eV 1 --> A' + e(154 -154) = 70.95764 eV 1 --> A'' + e(155 -156) = 71.39224 eV 2 --> A' + e(155 -156) = 71.39224 eV 2 --> A'' + e(157 -157) = 71.68442 eV 1 --> A' + e(158 -159) = 71.93929 eV 2 --> A' + e(158 -159) = 71.93929 eV 2 --> A'' + e(160 -160) = 72.15461 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17083, 0.40833, 0.17083 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.05906 eV 1 --> A' + e( 2 - 2) = -6.05811 eV 1 --> A' + e( 3 - 3) = -4.42298 eV 1 --> A' + e( 4 - 5) = -3.06583 eV 2 --> A' + e( 4 - 5) = -3.06583 eV 2 --> A'' + e( 6 - 7) = -0.75832 eV 2 --> A' + e( 6 - 7) = -0.75832 eV 2 --> A'' + e( 8 - 8) = -0.69975 eV 1 --> A' + e( 9 - 9) = 1.81373 eV 1 --> A' + e( 10 - 11) = 1.85659 eV 2 --> A' + e( 10 - 11) = 1.85659 eV 2 --> A'' + e( 12 - 13) = 4.01136 eV 2 --> A' + e( 12 - 13) = 4.01136 eV 2 --> A'' + e( 14 - 14) = 4.76944 eV 1 --> A' + e( 15 - 15) = 5.27135 eV 1 --> A' + e( 16 - 17) = 5.55929 eV 2 --> A' + e( 16 - 17) = 5.55929 eV 2 --> A'' + e( 18 - 19) = 6.68044 eV 2 --> A' + e( 18 - 19) = 6.68044 eV 2 --> A'' + e( 20 - 20) = 6.93021 eV 1 --> A' + e( 21 - 21) = 6.95065 eV 1 --> A' + e( 22 - 23) = 7.61154 eV 2 --> A' + e( 22 - 23) = 7.61154 eV 2 --> A'' + e( 24 - 25) = 8.58234 eV 2 --> A' + e( 24 - 25) = 8.58234 eV 2 --> A'' + e( 26 - 26) = 8.70694 eV 1 --> A' + e( 27 - 27) = 8.71460 eV 1 --> A'' + e( 28 - 28) = 8.90878 eV 1 --> A'' + e( 29 - 29) = 9.41164 eV 1 --> A' + e( 30 - 30) = 10.30941 eV 1 --> A'' + e( 31 - 31) = 11.07841 eV 1 --> A' + e( 32 - 32) = 11.96804 eV 1 --> A'' + e( 33 - 33) = 19.22594 eV 1 --> A' + e( 34 - 34) = 19.79441 eV 1 --> A' + e( 35 - 35) = 19.81570 eV 1 --> A' + e( 36 - 37) = 20.79549 eV 2 --> A' + e( 36 - 37) = 20.79549 eV 2 --> A'' + e( 38 - 38) = 21.05517 eV 1 --> A'' + e( 39 - 40) = 21.15572 eV 2 --> A' + e( 39 - 40) = 21.15572 eV 2 --> A'' + e( 41 - 41) = 22.03945 eV 1 --> A' + e( 42 - 42) = 22.54051 eV 1 --> A' + e( 43 - 43) = 22.96795 eV 1 --> A' + e( 44 - 44) = 23.09247 eV 1 --> A'' + e( 45 - 46) = 23.80907 eV 2 --> A' + e( 45 - 46) = 23.80907 eV 2 --> A'' + e( 47 - 47) = 24.09486 eV 1 --> A' + e( 48 - 49) = 24.52106 eV 2 --> A' + e( 48 - 49) = 24.52106 eV 2 --> A'' + e( 50 - 51) = 25.00376 eV 2 --> A' + e( 50 - 51) = 25.00376 eV 2 --> A'' + e( 52 - 52) = 25.44649 eV 1 --> A'' + e( 53 - 53) = 25.47279 eV 1 --> A' + e( 54 - 55) = 26.11297 eV 2 --> A' + e( 54 - 55) = 26.11297 eV 2 --> A'' + e( 56 - 56) = 26.19838 eV 1 --> A'' + e( 57 - 57) = 26.46905 eV 1 --> A' + e( 58 - 58) = 26.88079 eV 1 --> A' + e( 59 - 60) = 27.35406 eV 2 --> A' + e( 59 - 60) = 27.35406 eV 2 --> A'' + e( 61 - 61) = 27.36315 eV 1 --> A' + e( 62 - 62) = 27.85222 eV 1 --> A' + e( 63 - 64) = 28.04760 eV 2 --> A' + e( 63 - 64) = 28.04760 eV 2 --> A'' + e( 65 - 65) = 31.07501 eV 1 --> A' + e( 66 - 67) = 32.08086 eV 2 --> A' + e( 66 - 67) = 32.08086 eV 2 --> A'' + e( 68 - 68) = 33.93803 eV 1 --> A'' + e( 69 - 70) = 34.03090 eV 2 --> A' + e( 69 - 70) = 34.03090 eV 2 --> A'' + e( 71 - 71) = 34.04750 eV 1 --> A' + e( 72 - 72) = 34.42920 eV 1 --> A' + e( 73 - 73) = 34.64837 eV 1 --> A' + e( 74 - 74) = 34.86239 eV 1 --> A' + e( 75 - 75) = 35.50351 eV 1 --> A' + e( 76 - 77) = 35.82714 eV 2 --> A' + e( 76 - 77) = 35.82714 eV 2 --> A'' + e( 78 - 79) = 36.90435 eV 2 --> A' + e( 78 - 79) = 36.90435 eV 2 --> A'' + e( 80 - 80) = 36.90735 eV 1 --> A' + e( 81 - 81) = 37.71459 eV 1 --> A'' + e( 82 - 82) = 38.13088 eV 1 --> A' + e( 83 - 83) = 39.12000 eV 1 --> A'' + e( 84 - 85) = 40.75070 eV 2 --> A' + e( 84 - 85) = 40.75070 eV 2 --> A'' + e( 86 - 87) = 40.80304 eV 2 --> A' + e( 86 - 87) = 40.80304 eV 2 --> A'' + e( 88 - 88) = 40.93225 eV 1 --> A' + e( 89 - 89) = 41.93214 eV 1 --> A'' + e( 90 - 90) = 42.59727 eV 1 --> A' + e( 91 - 91) = 43.57385 eV 1 --> A' + e( 92 - 93) = 44.79180 eV 2 --> A' + e( 92 - 93) = 44.79180 eV 2 --> A'' + e( 94 - 95) = 45.40845 eV 2 --> A' + e( 94 - 95) = 45.40845 eV 2 --> A'' + e( 96 - 96) = 46.34392 eV 1 --> A' + e( 97 - 97) = 48.58170 eV 1 --> A' + e( 98 - 98) = 50.22120 eV 1 --> A'' + e( 99 - 99) = 50.45179 eV 1 --> A'' + e(100 -101) = 50.78502 eV 2 --> A' + e(100 -101) = 50.78502 eV 2 --> A'' + e(102 -103) = 52.87400 eV 2 --> A' + e(102 -103) = 52.87400 eV 2 --> A'' + e(104 -104) = 52.99125 eV 1 --> A'' + e(105 -106) = 53.10450 eV 2 --> A' + e(105 -106) = 53.10450 eV 2 --> A'' + e(107 -107) = 53.10756 eV 1 --> A' + e(108 -108) = 53.20044 eV 1 --> A'' + e(109 -109) = 53.95763 eV 1 --> A' + e(110 -110) = 54.15959 eV 1 --> A' + e(111 -111) = 54.22550 eV 1 --> A'' + e(112 -112) = 54.35547 eV 1 --> A' + e(113 -114) = 54.86456 eV 2 --> A' + e(113 -114) = 54.86456 eV 2 --> A'' + e(115 -116) = 55.92647 eV 2 --> A' + e(115 -116) = 55.92647 eV 2 --> A'' + e(117 -117) = 56.05802 eV 1 --> A'' + e(118 -118) = 56.46889 eV 1 --> A' + e(119 -119) = 56.86411 eV 1 --> A' + e(120 -120) = 57.48256 eV 1 --> A' + e(121 -121) = 57.67950 eV 1 --> A'' + e(122 -123) = 57.71872 eV 2 --> A' + e(122 -123) = 57.71872 eV 2 --> A'' + e(124 -124) = 57.93912 eV 1 --> A' + e(125 -125) = 58.04436 eV 1 --> A' + e(126 -127) = 58.14181 eV 2 --> A' + e(126 -127) = 58.14181 eV 2 --> A'' + e(128 -128) = 58.15898 eV 1 --> A' + e(129 -129) = 59.85585 eV 1 --> A' + e(130 -130) = 61.16720 eV 1 --> A' + e(131 -131) = 61.27141 eV 1 --> A' + e(132 -133) = 61.29700 eV 2 --> A' + e(132 -133) = 61.29700 eV 2 --> A'' + e(134 -135) = 63.11304 eV 2 --> A' + e(134 -135) = 63.11304 eV 2 --> A'' + e(136 -137) = 63.59926 eV 2 --> A' + e(136 -137) = 63.59926 eV 2 --> A'' + e(138 -138) = 63.61139 eV 1 --> A'' + e(139 -140) = 65.47890 eV 2 --> A' + e(139 -140) = 65.47890 eV 2 --> A'' + e(141 -141) = 66.06022 eV 1 --> A'' + e(142 -142) = 66.23048 eV 1 --> A'' + e(143 -144) = 66.29182 eV 2 --> A' + e(143 -144) = 66.29182 eV 2 --> A'' + e(145 -145) = 66.72460 eV 1 --> A' + e(146 -147) = 67.29592 eV 2 --> A' + e(146 -147) = 67.29592 eV 2 --> A'' + e(148 -148) = 68.52762 eV 1 --> A' + e(149 -150) = 68.97215 eV 2 --> A' + e(149 -150) = 68.97215 eV 2 --> A'' + e(151 -152) = 69.08673 eV 2 --> A' + e(151 -152) = 69.08673 eV 2 --> A'' + e(153 -153) = 70.58908 eV 1 --> A' + e(154 -154) = 70.75263 eV 1 --> A'' + e(155 -156) = 71.28067 eV 2 --> A' + e(155 -156) = 71.28067 eV 2 --> A'' + e(157 -157) = 71.60250 eV 1 --> A' + e(158 -159) = 71.88528 eV 2 --> A' + e(158 -159) = 71.88528 eV 2 --> A'' + e(160 -160) = 72.05738 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16667, 0.41667, 0.16667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.02230 eV 1 --> A' + e( 2 - 2) = -6.02132 eV 1 --> A' + e( 3 - 3) = -4.53361 eV 1 --> A' + e( 4 - 5) = -3.10186 eV 2 --> A' + e( 4 - 5) = -3.10186 eV 2 --> A'' + e( 6 - 6) = -0.74156 eV 1 --> A' + e( 7 - 8) = -0.68988 eV 2 --> A' + e( 7 - 8) = -0.68988 eV 2 --> A'' + e( 9 - 10) = 1.84625 eV 2 --> A' + e( 9 - 10) = 1.84625 eV 2 --> A'' + e( 11 - 11) = 1.90824 eV 1 --> A' + e( 12 - 13) = 4.09572 eV 2 --> A' + e( 12 - 13) = 4.09572 eV 2 --> A'' + e( 14 - 14) = 4.68842 eV 1 --> A' + e( 15 - 15) = 5.42837 eV 1 --> A' + e( 16 - 17) = 5.50378 eV 2 --> A' + e( 16 - 17) = 5.50378 eV 2 --> A'' + e( 18 - 19) = 6.60480 eV 2 --> A' + e( 18 - 19) = 6.60480 eV 2 --> A'' + e( 20 - 20) = 6.94286 eV 1 --> A' + e( 21 - 21) = 6.96517 eV 1 --> A' + e( 22 - 23) = 7.53532 eV 2 --> A' + e( 22 - 23) = 7.53532 eV 2 --> A'' + e( 24 - 25) = 8.63210 eV 2 --> A' + e( 24 - 25) = 8.63210 eV 2 --> A'' + e( 26 - 26) = 8.74155 eV 1 --> A'' + e( 27 - 27) = 8.81270 eV 1 --> A' + e( 28 - 28) = 8.94755 eV 1 --> A'' + e( 29 - 29) = 9.24966 eV 1 --> A' + e( 30 - 30) = 10.22845 eV 1 --> A'' + e( 31 - 31) = 10.98097 eV 1 --> A' + e( 32 - 32) = 11.95055 eV 1 --> A'' + e( 33 - 33) = 19.19918 eV 1 --> A' + e( 34 - 34) = 19.71066 eV 1 --> A' + e( 35 - 35) = 19.84199 eV 1 --> A' + e( 36 - 37) = 20.90547 eV 2 --> A' + e( 36 - 37) = 20.90547 eV 2 --> A'' + e( 38 - 38) = 21.09227 eV 1 --> A'' + e( 39 - 40) = 21.30600 eV 2 --> A' + e( 39 - 40) = 21.30600 eV 2 --> A'' + e( 41 - 41) = 22.05305 eV 1 --> A' + e( 42 - 42) = 22.63263 eV 1 --> A' + e( 43 - 43) = 23.09911 eV 1 --> A' + e( 44 - 44) = 23.22222 eV 1 --> A'' + e( 45 - 46) = 23.72101 eV 2 --> A' + e( 45 - 46) = 23.72101 eV 2 --> A'' + e( 47 - 47) = 24.10882 eV 1 --> A' + e( 48 - 49) = 24.42693 eV 2 --> A' + e( 48 - 49) = 24.42693 eV 2 --> A'' + e( 50 - 51) = 25.00539 eV 2 --> A' + e( 50 - 51) = 25.00539 eV 2 --> A'' + e( 52 - 52) = 25.38164 eV 1 --> A'' + e( 53 - 53) = 25.39469 eV 1 --> A' + e( 54 - 54) = 26.16422 eV 1 --> A'' + e( 55 - 56) = 26.17517 eV 2 --> A' + e( 55 - 56) = 26.17517 eV 2 --> A'' + e( 57 - 57) = 26.30872 eV 1 --> A' + e( 58 - 58) = 26.98162 eV 1 --> A' + e( 59 - 59) = 27.32159 eV 1 --> A' + e( 60 - 61) = 27.35503 eV 2 --> A' + e( 60 - 61) = 27.35503 eV 2 --> A'' + e( 62 - 62) = 27.90915 eV 1 --> A' + e( 63 - 64) = 28.02274 eV 2 --> A' + e( 63 - 64) = 28.02274 eV 2 --> A'' + e( 65 - 65) = 30.93554 eV 1 --> A' + e( 66 - 67) = 32.03382 eV 2 --> A' + e( 66 - 67) = 32.03382 eV 2 --> A'' + e( 68 - 68) = 33.87617 eV 1 --> A'' + e( 69 - 70) = 34.01161 eV 2 --> A' + e( 69 - 70) = 34.01161 eV 2 --> A'' + e( 71 - 71) = 34.02471 eV 1 --> A' + e( 72 - 72) = 34.44857 eV 1 --> A' + e( 73 - 73) = 34.69910 eV 1 --> A' + e( 74 - 74) = 34.81155 eV 1 --> A' + e( 75 - 75) = 35.47376 eV 1 --> A' + e( 76 - 77) = 35.76064 eV 2 --> A' + e( 76 - 77) = 35.76064 eV 2 --> A'' + e( 78 - 79) = 36.86614 eV 2 --> A' + e( 78 - 79) = 36.86614 eV 2 --> A'' + e( 80 - 80) = 36.92157 eV 1 --> A' + e( 81 - 81) = 37.56096 eV 1 --> A'' + e( 82 - 82) = 38.16432 eV 1 --> A' + e( 83 - 83) = 39.30670 eV 1 --> A'' + e( 84 - 85) = 40.63405 eV 2 --> A' + e( 84 - 85) = 40.63405 eV 2 --> A'' + e( 86 - 87) = 40.85218 eV 2 --> A' + e( 86 - 87) = 40.85218 eV 2 --> A'' + e( 88 - 88) = 41.11852 eV 1 --> A' + e( 89 - 89) = 41.87432 eV 1 --> A'' + e( 90 - 90) = 42.91594 eV 1 --> A' + e( 91 - 91) = 43.54664 eV 1 --> A' + e( 92 - 93) = 44.81607 eV 2 --> A' + e( 92 - 93) = 44.81607 eV 2 --> A'' + e( 94 - 95) = 45.56721 eV 2 --> A' + e( 94 - 95) = 45.56721 eV 2 --> A'' + e( 96 - 96) = 46.44606 eV 1 --> A' + e( 97 - 97) = 48.36341 eV 1 --> A' + e( 98 - 98) = 50.13325 eV 1 --> A'' + e( 99 - 99) = 50.60330 eV 1 --> A'' + e(100 -101) = 50.76810 eV 2 --> A' + e(100 -101) = 50.76810 eV 2 --> A'' + e(102 -102) = 52.92600 eV 1 --> A'' + e(103 -104) = 53.04461 eV 2 --> A' + e(103 -104) = 53.04461 eV 2 --> A'' + e(105 -105) = 53.06610 eV 1 --> A' + e(106 -107) = 53.09384 eV 2 --> A' + e(106 -107) = 53.09384 eV 2 --> A'' + e(108 -108) = 53.15301 eV 1 --> A'' + e(109 -109) = 53.91734 eV 1 --> A' + e(110 -110) = 53.98713 eV 1 --> A' + e(111 -111) = 54.12805 eV 1 --> A'' + e(112 -112) = 54.28939 eV 1 --> A' + e(113 -114) = 54.87902 eV 2 --> A' + e(113 -114) = 54.87902 eV 2 --> A'' + e(115 -116) = 55.79748 eV 2 --> A' + e(115 -116) = 55.79748 eV 2 --> A'' + e(117 -117) = 56.26860 eV 1 --> A'' + e(118 -118) = 56.38889 eV 1 --> A' + e(119 -119) = 56.80939 eV 1 --> A' + e(120 -120) = 57.17661 eV 1 --> A' + e(121 -121) = 57.71468 eV 1 --> A'' + e(122 -123) = 57.73735 eV 2 --> A' + e(122 -123) = 57.73735 eV 2 --> A'' + e(124 -124) = 57.99993 eV 1 --> A' + e(125 -125) = 58.06817 eV 1 --> A' + e(126 -127) = 58.11426 eV 2 --> A' + e(126 -127) = 58.11426 eV 2 --> A'' + e(128 -128) = 58.16980 eV 1 --> A' + e(129 -129) = 60.03564 eV 1 --> A' + e(130 -130) = 61.07815 eV 1 --> A' + e(131 -132) = 61.24580 eV 2 --> A' + e(131 -132) = 61.24580 eV 2 --> A'' + e(133 -133) = 61.46598 eV 1 --> A' + e(134 -135) = 63.13359 eV 2 --> A' + e(134 -135) = 63.13359 eV 2 --> A'' + e(136 -137) = 63.54294 eV 2 --> A' + e(136 -137) = 63.54294 eV 2 --> A'' + e(138 -138) = 63.60307 eV 1 --> A'' + e(139 -140) = 65.60309 eV 2 --> A' + e(139 -140) = 65.60309 eV 2 --> A'' + e(141 -141) = 66.34783 eV 1 --> A'' + e(142 -142) = 66.35039 eV 1 --> A'' + e(143 -144) = 66.41602 eV 2 --> A' + e(143 -144) = 66.41602 eV 2 --> A'' + e(145 -145) = 66.66836 eV 1 --> A' + e(146 -147) = 67.19632 eV 2 --> A' + e(146 -147) = 67.19632 eV 2 --> A'' + e(148 -148) = 68.24248 eV 1 --> A' + e(149 -150) = 68.94332 eV 2 --> A' + e(149 -150) = 68.94332 eV 2 --> A'' + e(151 -152) = 69.20533 eV 2 --> A' + e(151 -152) = 69.20533 eV 2 --> A'' + e(153 -153) = 70.53520 eV 1 --> A'' + e(154 -154) = 70.73460 eV 1 --> A' + e(155 -156) = 71.18175 eV 2 --> A' + e(155 -156) = 71.18175 eV 2 --> A'' + e(157 -157) = 71.52174 eV 1 --> A' + e(158 -159) = 71.82901 eV 2 --> A' + e(158 -159) = 71.82901 eV 2 --> A'' + e(160 -160) = 71.95488 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16250, 0.42500, 0.16250 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.98382 eV 1 --> A' + e( 2 - 2) = -5.98277 eV 1 --> A' + e( 3 - 3) = -4.64269 eV 1 --> A' + e( 4 - 5) = -3.13625 eV 2 --> A' + e( 4 - 5) = -3.13625 eV 2 --> A'' + e( 6 - 6) = -0.79193 eV 1 --> A' + e( 7 - 8) = -0.62302 eV 2 --> A' + e( 7 - 8) = -0.62302 eV 2 --> A'' + e( 9 - 10) = 1.83912 eV 2 --> A' + e( 9 - 10) = 1.83912 eV 2 --> A'' + e( 11 - 11) = 2.01118 eV 1 --> A' + e( 12 - 13) = 4.17880 eV 2 --> A' + e( 12 - 13) = 4.17880 eV 2 --> A'' + e( 14 - 14) = 4.61066 eV 1 --> A' + e( 15 - 16) = 5.44781 eV 2 --> A' + e( 15 - 16) = 5.44781 eV 2 --> A'' + e( 17 - 17) = 5.58657 eV 1 --> A' + e( 18 - 19) = 6.52497 eV 2 --> A' + e( 18 - 19) = 6.52497 eV 2 --> A'' + e( 20 - 20) = 6.95517 eV 1 --> A' + e( 21 - 21) = 6.97922 eV 1 --> A' + e( 22 - 23) = 7.45820 eV 2 --> A' + e( 22 - 23) = 7.45820 eV 2 --> A'' + e( 24 - 25) = 8.68550 eV 2 --> A' + e( 24 - 25) = 8.68550 eV 2 --> A'' + e( 26 - 26) = 8.76955 eV 1 --> A'' + e( 27 - 27) = 8.91842 eV 1 --> A' + e( 28 - 28) = 8.98809 eV 1 --> A'' + e( 29 - 29) = 9.08651 eV 1 --> A' + e( 30 - 30) = 10.14733 eV 1 --> A'' + e( 31 - 31) = 10.87922 eV 1 --> A' + e( 32 - 32) = 11.92986 eV 1 --> A'' + e( 33 - 33) = 19.17179 eV 1 --> A' + e( 34 - 34) = 19.62696 eV 1 --> A' + e( 35 - 35) = 19.86880 eV 1 --> A' + e( 36 - 37) = 21.01518 eV 2 --> A' + e( 36 - 37) = 21.01518 eV 2 --> A'' + e( 38 - 38) = 21.13223 eV 1 --> A'' + e( 39 - 40) = 21.45871 eV 2 --> A' + e( 39 - 40) = 21.45871 eV 2 --> A'' + e( 41 - 41) = 22.06406 eV 1 --> A' + e( 42 - 42) = 22.72473 eV 1 --> A' + e( 43 - 43) = 23.23348 eV 1 --> A' + e( 44 - 44) = 23.35229 eV 1 --> A'' + e( 45 - 46) = 23.63120 eV 2 --> A' + e( 45 - 46) = 23.63120 eV 2 --> A'' + e( 47 - 47) = 24.12874 eV 1 --> A' + e( 48 - 49) = 24.33296 eV 2 --> A' + e( 48 - 49) = 24.33296 eV 2 --> A'' + e( 50 - 51) = 25.01635 eV 2 --> A' + e( 50 - 51) = 25.01635 eV 2 --> A'' + e( 52 - 52) = 25.31443 eV 1 --> A'' + e( 53 - 53) = 25.31582 eV 1 --> A' + e( 54 - 54) = 26.12549 eV 1 --> A'' + e( 55 - 55) = 26.14333 eV 1 --> A' + e( 56 - 57) = 26.23816 eV 2 --> A' + e( 56 - 57) = 26.23816 eV 2 --> A'' + e( 58 - 58) = 27.07583 eV 1 --> A' + e( 59 - 59) = 27.28096 eV 1 --> A' + e( 60 - 61) = 27.35116 eV 2 --> A' + e( 60 - 61) = 27.35116 eV 2 --> A'' + e( 62 - 62) = 27.96420 eV 1 --> A' + e( 63 - 64) = 27.97878 eV 2 --> A' + e( 63 - 64) = 27.97878 eV 2 --> A'' + e( 65 - 65) = 30.80115 eV 1 --> A' + e( 66 - 67) = 31.99969 eV 2 --> A' + e( 66 - 67) = 31.99969 eV 2 --> A'' + e( 68 - 68) = 33.81961 eV 1 --> A'' + e( 69 - 70) = 33.98849 eV 2 --> A' + e( 69 - 70) = 33.98849 eV 2 --> A'' + e( 71 - 71) = 34.00697 eV 1 --> A' + e( 72 - 72) = 34.46510 eV 1 --> A' + e( 73 - 73) = 34.75118 eV 1 --> A' + e( 74 - 74) = 34.75190 eV 1 --> A' + e( 75 - 75) = 35.45219 eV 1 --> A' + e( 76 - 77) = 35.69623 eV 2 --> A' + e( 76 - 77) = 35.69623 eV 2 --> A'' + e( 78 - 79) = 36.82608 eV 2 --> A' + e( 78 - 79) = 36.82608 eV 2 --> A'' + e( 80 - 80) = 36.93633 eV 1 --> A' + e( 81 - 81) = 37.41261 eV 1 --> A'' + e( 82 - 82) = 38.19029 eV 1 --> A' + e( 83 - 83) = 39.49462 eV 1 --> A'' + e( 84 - 85) = 40.51694 eV 2 --> A' + e( 84 - 85) = 40.51694 eV 2 --> A'' + e( 86 - 87) = 40.90425 eV 2 --> A' + e( 86 - 87) = 40.90425 eV 2 --> A'' + e( 88 - 88) = 41.31084 eV 1 --> A' + e( 89 - 89) = 41.81288 eV 1 --> A'' + e( 90 - 90) = 43.23916 eV 1 --> A' + e( 91 - 91) = 43.52019 eV 1 --> A' + e( 92 - 93) = 44.84159 eV 2 --> A' + e( 92 - 93) = 44.84159 eV 2 --> A'' + e( 94 - 95) = 45.72640 eV 2 --> A' + e( 94 - 95) = 45.72640 eV 2 --> A'' + e( 96 - 96) = 46.54282 eV 1 --> A' + e( 97 - 97) = 48.14675 eV 1 --> A' + e( 98 - 98) = 50.04895 eV 1 --> A'' + e( 99 -100) = 50.71420 eV 2 --> A' + e( 99 -100) = 50.71420 eV 2 --> A'' + e(101 -101) = 50.73909 eV 1 --> A'' + e(102 -102) = 52.67773 eV 1 --> A'' + e(103 -103) = 53.02379 eV 1 --> A' + e(104 -105) = 53.12584 eV 2 --> A' + e(104 -105) = 53.12584 eV 2 --> A'' + e(106 -107) = 53.20124 eV 2 --> A' + e(106 -107) = 53.20124 eV 2 --> A'' + e(108 -108) = 53.30675 eV 1 --> A'' + e(109 -109) = 53.80795 eV 1 --> A' + e(110 -110) = 53.87455 eV 1 --> A' + e(111 -111) = 54.03090 eV 1 --> A'' + e(112 -112) = 54.22708 eV 1 --> A' + e(113 -114) = 54.90467 eV 2 --> A' + e(113 -114) = 54.90467 eV 2 --> A'' + e(115 -116) = 55.66810 eV 2 --> A' + e(115 -116) = 55.66810 eV 2 --> A'' + e(117 -117) = 56.30195 eV 1 --> A' + e(118 -118) = 56.48135 eV 1 --> A'' + e(119 -119) = 56.75123 eV 1 --> A' + e(120 -120) = 56.86816 eV 1 --> A' + e(121 -121) = 57.74202 eV 1 --> A'' + e(122 -123) = 57.76076 eV 2 --> A' + e(122 -123) = 57.76076 eV 2 --> A'' + e(124 -124) = 58.06084 eV 1 --> A' + e(125 -126) = 58.08412 eV 2 --> A' + e(125 -126) = 58.08412 eV 2 --> A'' + e(127 -127) = 58.09690 eV 1 --> A' + e(128 -128) = 58.19813 eV 1 --> A' + e(129 -129) = 60.22050 eV 1 --> A' + e(130 -130) = 60.87381 eV 1 --> A' + e(131 -132) = 61.18398 eV 2 --> A' + e(131 -132) = 61.18398 eV 2 --> A'' + e(133 -133) = 61.76959 eV 1 --> A' + e(134 -135) = 63.16086 eV 2 --> A' + e(134 -135) = 63.16086 eV 2 --> A'' + e(136 -137) = 63.48850 eV 2 --> A' + e(136 -137) = 63.48850 eV 2 --> A'' + e(138 -138) = 63.60086 eV 1 --> A'' + e(139 -140) = 65.71039 eV 2 --> A' + e(139 -140) = 65.71039 eV 2 --> A'' + e(141 -141) = 66.46938 eV 1 --> A'' + e(142 -143) = 66.54211 eV 2 --> A' + e(142 -143) = 66.54211 eV 2 --> A'' + e(144 -144) = 66.62853 eV 1 --> A'' + e(145 -145) = 66.63237 eV 1 --> A' + e(146 -147) = 67.10355 eV 2 --> A' + e(146 -147) = 67.10355 eV 2 --> A'' + e(148 -148) = 67.93673 eV 1 --> A' + e(149 -150) = 68.90642 eV 2 --> A' + e(149 -150) = 68.90642 eV 2 --> A'' + e(151 -152) = 69.30293 eV 2 --> A' + e(151 -152) = 69.30293 eV 2 --> A'' + e(153 -153) = 70.30476 eV 1 --> A'' + e(154 -154) = 70.87470 eV 1 --> A' + e(155 -156) = 71.10072 eV 2 --> A' + e(155 -156) = 71.10072 eV 2 --> A'' + e(157 -157) = 71.44211 eV 1 --> A' + e(158 -159) = 71.77082 eV 2 --> A' + e(158 -159) = 71.77082 eV 2 --> A'' + e(160 -160) = 71.84738 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15833, 0.43333, 0.15833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.94365 eV 1 --> A' + e( 2 - 2) = -5.94239 eV 1 --> A' + e( 3 - 3) = -4.75019 eV 1 --> A' + e( 4 - 5) = -3.16899 eV 2 --> A' + e( 4 - 5) = -3.16899 eV 2 --> A'' + e( 6 - 6) = -0.84863 eV 1 --> A' + e( 7 - 8) = -0.55740 eV 2 --> A' + e( 7 - 8) = -0.55740 eV 2 --> A'' + e( 9 - 10) = 1.83540 eV 2 --> A' + e( 9 - 10) = 1.83540 eV 2 --> A'' + e( 11 - 11) = 2.12067 eV 1 --> A' + e( 12 - 13) = 4.26110 eV 2 --> A' + e( 12 - 13) = 4.26110 eV 2 --> A'' + e( 14 - 14) = 4.53718 eV 1 --> A' + e( 15 - 16) = 5.39236 eV 2 --> A' + e( 15 - 16) = 5.39236 eV 2 --> A'' + e( 17 - 17) = 5.74580 eV 1 --> A' + e( 18 - 19) = 6.44272 eV 2 --> A' + e( 18 - 19) = 6.44272 eV 2 --> A'' + e( 20 - 20) = 6.96743 eV 1 --> A' + e( 21 - 21) = 6.99191 eV 1 --> A' + e( 22 - 23) = 7.38123 eV 2 --> A' + e( 22 - 23) = 7.38123 eV 2 --> A'' + e( 24 - 25) = 8.74111 eV 2 --> A' + e( 24 - 25) = 8.74111 eV 2 --> A'' + e( 26 - 26) = 8.79934 eV 1 --> A'' + e( 27 - 27) = 8.92279 eV 1 --> A' + e( 28 - 28) = 9.02342 eV 1 --> A' + e( 29 - 29) = 9.03032 eV 1 --> A'' + e( 30 - 30) = 10.06536 eV 1 --> A'' + e( 31 - 31) = 10.77311 eV 1 --> A' + e( 32 - 32) = 11.90717 eV 1 --> A'' + e( 33 - 33) = 19.14340 eV 1 --> A' + e( 34 - 34) = 19.54237 eV 1 --> A' + e( 35 - 35) = 19.89765 eV 1 --> A' + e( 36 - 37) = 21.12344 eV 2 --> A' + e( 36 - 37) = 21.12344 eV 2 --> A'' + e( 38 - 38) = 21.17423 eV 1 --> A'' + e( 39 - 40) = 21.61356 eV 2 --> A' + e( 39 - 40) = 21.61356 eV 2 --> A'' + e( 41 - 41) = 22.07197 eV 1 --> A' + e( 42 - 42) = 22.81588 eV 1 --> A' + e( 43 - 43) = 23.36903 eV 1 --> A' + e( 44 - 44) = 23.48464 eV 1 --> A'' + e( 45 - 46) = 23.54032 eV 2 --> A' + e( 45 - 46) = 23.54032 eV 2 --> A'' + e( 47 - 47) = 24.15412 eV 1 --> A' + e( 48 - 49) = 24.24027 eV 2 --> A' + e( 48 - 49) = 24.24027 eV 2 --> A'' + e( 50 - 51) = 25.03599 eV 2 --> A' + e( 50 - 51) = 25.03599 eV 2 --> A'' + e( 52 - 52) = 25.23581 eV 1 --> A' + e( 53 - 53) = 25.24484 eV 1 --> A'' + e( 54 - 54) = 25.97468 eV 1 --> A' + e( 55 - 55) = 26.08380 eV 1 --> A'' + e( 56 - 57) = 26.30323 eV 2 --> A' + e( 56 - 57) = 26.30323 eV 2 --> A'' + e( 58 - 58) = 27.16781 eV 1 --> A' + e( 59 - 59) = 27.24271 eV 1 --> A' + e( 60 - 61) = 27.34118 eV 2 --> A' + e( 60 - 61) = 27.34118 eV 2 --> A'' + e( 62 - 63) = 27.91700 eV 2 --> A' + e( 62 - 63) = 27.91700 eV 2 --> A'' + e( 64 - 64) = 28.01685 eV 1 --> A' + e( 65 - 65) = 30.67495 eV 1 --> A' + e( 66 - 67) = 31.98131 eV 2 --> A' + e( 66 - 67) = 31.98131 eV 2 --> A'' + e( 68 - 68) = 33.76849 eV 1 --> A'' + e( 69 - 70) = 33.96268 eV 2 --> A' + e( 69 - 70) = 33.96268 eV 2 --> A'' + e( 71 - 71) = 33.99478 eV 1 --> A' + e( 72 - 72) = 34.47859 eV 1 --> A' + e( 73 - 73) = 34.68337 eV 1 --> A' + e( 74 - 74) = 34.80521 eV 1 --> A' + e( 75 - 75) = 35.43562 eV 1 --> A' + e( 76 - 77) = 35.63281 eV 2 --> A' + e( 76 - 77) = 35.63281 eV 2 --> A'' + e( 78 - 79) = 36.78629 eV 2 --> A' + e( 78 - 79) = 36.78629 eV 2 --> A'' + e( 80 - 80) = 36.95277 eV 1 --> A' + e( 81 - 81) = 37.27002 eV 1 --> A'' + e( 82 - 82) = 38.21872 eV 1 --> A' + e( 83 - 83) = 39.68383 eV 1 --> A'' + e( 84 - 85) = 40.40043 eV 2 --> A' + e( 84 - 85) = 40.40043 eV 2 --> A'' + e( 86 - 87) = 40.95927 eV 2 --> A' + e( 86 - 87) = 40.95927 eV 2 --> A'' + e( 88 - 88) = 41.50931 eV 1 --> A' + e( 89 - 89) = 41.74880 eV 1 --> A'' + e( 90 - 90) = 43.49412 eV 1 --> A' + e( 91 - 91) = 43.56640 eV 1 --> A' + e( 92 - 93) = 44.86933 eV 2 --> A' + e( 92 - 93) = 44.86933 eV 2 --> A'' + e( 94 - 95) = 45.88417 eV 2 --> A' + e( 94 - 95) = 45.88417 eV 2 --> A'' + e( 96 - 96) = 46.63475 eV 1 --> A' + e( 97 - 97) = 47.93186 eV 1 --> A' + e( 98 - 98) = 49.96786 eV 1 --> A'' + e( 99 -100) = 50.62773 eV 2 --> A' + e( 99 -100) = 50.62773 eV 2 --> A'' + e(101 -101) = 50.84043 eV 1 --> A'' + e(102 -102) = 52.47323 eV 1 --> A'' + e(103 -103) = 52.98105 eV 1 --> A' + e(104 -105) = 53.19796 eV 2 --> A' + e(104 -105) = 53.19796 eV 2 --> A'' + e(106 -107) = 53.34273 eV 2 --> A' + e(106 -107) = 53.34273 eV 2 --> A'' + e(108 -108) = 53.45289 eV 1 --> A'' + e(109 -109) = 53.62686 eV 1 --> A' + e(110 -110) = 53.82599 eV 1 --> A' + e(111 -111) = 53.93564 eV 1 --> A'' + e(112 -112) = 54.16785 eV 1 --> A' + e(113 -114) = 54.94418 eV 2 --> A' + e(113 -114) = 54.94418 eV 2 --> A'' + e(115 -116) = 55.53901 eV 2 --> A' + e(115 -116) = 55.53901 eV 2 --> A'' + e(117 -117) = 56.20856 eV 1 --> A' + e(118 -118) = 56.57013 eV 1 --> A' + e(119 -119) = 56.68829 eV 1 --> A' + e(120 -120) = 56.69660 eV 1 --> A'' + e(121 -121) = 57.76039 eV 1 --> A'' + e(122 -123) = 57.78960 eV 2 --> A' + e(122 -123) = 57.78960 eV 2 --> A'' + e(124 -125) = 58.05092 eV 2 --> A' + e(124 -125) = 58.05092 eV 2 --> A'' + e(126 -126) = 58.11766 eV 1 --> A' + e(127 -127) = 58.13122 eV 1 --> A' + e(128 -128) = 58.23384 eV 1 --> A' + e(129 -129) = 60.41035 eV 1 --> A' + e(130 -130) = 60.65853 eV 1 --> A' + e(131 -132) = 61.11400 eV 2 --> A' + e(131 -132) = 61.11400 eV 2 --> A'' + e(133 -133) = 62.07824 eV 1 --> A' + e(134 -135) = 63.19385 eV 2 --> A' + e(134 -135) = 63.19385 eV 2 --> A'' + e(136 -137) = 63.43597 eV 2 --> A' + e(136 -137) = 63.43597 eV 2 --> A'' + e(138 -138) = 63.60600 eV 1 --> A'' + e(139 -140) = 65.78911 eV 2 --> A' + e(139 -140) = 65.78911 eV 2 --> A'' + e(141 -141) = 66.59530 eV 1 --> A'' + e(142 -142) = 66.61884 eV 1 --> A' + e(143 -144) = 66.66956 eV 2 --> A' + e(143 -144) = 66.66956 eV 2 --> A'' + e(145 -145) = 66.89472 eV 1 --> A'' + e(146 -147) = 67.03544 eV 2 --> A' + e(146 -147) = 67.03544 eV 2 --> A'' + e(148 -148) = 67.61247 eV 1 --> A' + e(149 -150) = 68.85912 eV 2 --> A' + e(149 -150) = 68.85912 eV 2 --> A'' + e(151 -152) = 69.37338 eV 2 --> A' + e(151 -152) = 69.37338 eV 2 --> A'' + e(153 -153) = 70.06242 eV 1 --> A'' + e(154 -154) = 71.00987 eV 1 --> A' + e(155 -156) = 71.04268 eV 2 --> A' + e(155 -156) = 71.04268 eV 2 --> A'' + e(157 -157) = 71.36308 eV 1 --> A' + e(158 -159) = 71.71257 eV 2 --> A' + e(158 -159) = 71.71257 eV 2 --> A'' + e(160 -160) = 71.73544 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15417, 0.44167, 0.15417 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.90154 eV 1 --> A' + e( 2 - 2) = -5.89999 eV 1 --> A' + e( 3 - 3) = -4.85609 eV 1 --> A' + e( 4 - 5) = -3.20004 eV 2 --> A' + e( 4 - 5) = -3.20004 eV 2 --> A'' + e( 6 - 6) = -0.91054 eV 1 --> A' + e( 7 - 8) = -0.49346 eV 2 --> A' + e( 7 - 8) = -0.49346 eV 2 --> A'' + e( 9 - 10) = 1.83502 eV 2 --> A' + e( 9 - 10) = 1.83502 eV 2 --> A'' + e( 11 - 11) = 2.23425 eV 1 --> A' + e( 12 - 13) = 4.34156 eV 2 --> A' + e( 12 - 13) = 4.34156 eV 2 --> A'' + e( 14 - 14) = 4.46865 eV 1 --> A' + e( 15 - 16) = 5.33725 eV 2 --> A' + e( 15 - 16) = 5.33725 eV 2 --> A'' + e( 17 - 17) = 5.90602 eV 1 --> A' + e( 18 - 19) = 6.35974 eV 2 --> A' + e( 18 - 19) = 6.35974 eV 2 --> A'' + e( 20 - 20) = 6.97994 eV 1 --> A' + e( 21 - 21) = 7.00332 eV 1 --> A' + e( 22 - 23) = 7.30455 eV 2 --> A' + e( 22 - 23) = 7.30455 eV 2 --> A'' + e( 24 - 24) = 8.75910 eV 1 --> A' + e( 25 - 26) = 8.79926 eV 2 --> A' + e( 25 - 26) = 8.79926 eV 2 --> A'' + e( 27 - 27) = 8.83052 eV 1 --> A'' + e( 28 - 28) = 9.07425 eV 1 --> A'' + e( 29 - 29) = 9.12763 eV 1 --> A' + e( 30 - 30) = 9.98435 eV 1 --> A'' + e( 31 - 31) = 10.66385 eV 1 --> A' + e( 32 - 32) = 11.88132 eV 1 --> A'' + e( 33 - 33) = 19.11411 eV 1 --> A' + e( 34 - 34) = 19.45926 eV 1 --> A' + e( 35 - 35) = 19.92781 eV 1 --> A' + e( 36 - 36) = 21.21960 eV 1 --> A'' + e( 37 - 38) = 21.23045 eV 2 --> A' + e( 37 - 38) = 21.23045 eV 2 --> A'' + e( 39 - 40) = 21.76905 eV 2 --> A' + e( 39 - 40) = 21.76905 eV 2 --> A'' + e( 41 - 41) = 22.07883 eV 1 --> A' + e( 42 - 42) = 22.90742 eV 1 --> A' + e( 43 - 44) = 23.44949 eV 2 --> A' + e( 43 - 44) = 23.44949 eV 2 --> A'' + e( 45 - 45) = 23.50876 eV 1 --> A' + e( 46 - 46) = 23.62002 eV 1 --> A'' + e( 47 - 48) = 24.14982 eV 2 --> A' + e( 47 - 48) = 24.14982 eV 2 --> A'' + e( 49 - 49) = 24.18479 eV 1 --> A' + e( 50 - 51) = 25.06473 eV 2 --> A' + e( 50 - 51) = 25.06473 eV 2 --> A'' + e( 52 - 52) = 25.15467 eV 1 --> A' + e( 53 - 53) = 25.17288 eV 1 --> A'' + e( 54 - 54) = 25.80285 eV 1 --> A' + e( 55 - 55) = 26.03826 eV 1 --> A'' + e( 56 - 57) = 26.36949 eV 2 --> A' + e( 56 - 57) = 26.36949 eV 2 --> A'' + e( 58 - 58) = 27.20673 eV 1 --> A' + e( 59 - 59) = 27.25466 eV 1 --> A' + e( 60 - 61) = 27.32649 eV 2 --> A' + e( 60 - 61) = 27.32649 eV 2 --> A'' + e( 62 - 63) = 27.83704 eV 2 --> A' + e( 62 - 63) = 27.83704 eV 2 --> A'' + e( 64 - 64) = 28.06498 eV 1 --> A' + e( 65 - 65) = 30.55855 eV 1 --> A' + e( 66 - 67) = 31.97796 eV 2 --> A' + e( 66 - 67) = 31.97796 eV 2 --> A'' + e( 68 - 68) = 33.72294 eV 1 --> A'' + e( 69 - 70) = 33.93508 eV 2 --> A' + e( 69 - 70) = 33.93508 eV 2 --> A'' + e( 71 - 71) = 33.98761 eV 1 --> A' + e( 72 - 72) = 34.49010 eV 1 --> A' + e( 73 - 73) = 34.60868 eV 1 --> A' + e( 74 - 74) = 34.86172 eV 1 --> A' + e( 75 - 75) = 35.42162 eV 1 --> A' + e( 76 - 77) = 35.57378 eV 2 --> A' + e( 76 - 77) = 35.57378 eV 2 --> A'' + e( 78 - 79) = 36.74599 eV 2 --> A' + e( 78 - 79) = 36.74599 eV 2 --> A'' + e( 80 - 80) = 36.97199 eV 1 --> A' + e( 81 - 81) = 37.13333 eV 1 --> A'' + e( 82 - 82) = 38.24473 eV 1 --> A' + e( 83 - 83) = 39.87441 eV 1 --> A'' + e( 84 - 85) = 40.28541 eV 2 --> A' + e( 84 - 85) = 40.28541 eV 2 --> A'' + e( 86 - 87) = 41.01682 eV 2 --> A' + e( 86 - 87) = 41.01682 eV 2 --> A'' + e( 88 - 88) = 41.68298 eV 1 --> A'' + e( 89 - 89) = 41.71370 eV 1 --> A' + e( 90 - 90) = 43.46834 eV 1 --> A' + e( 91 - 91) = 43.89746 eV 1 --> A' + e( 92 - 93) = 44.89851 eV 2 --> A' + e( 92 - 93) = 44.89851 eV 2 --> A'' + e( 94 - 95) = 46.03828 eV 2 --> A' + e( 94 - 95) = 46.03828 eV 2 --> A'' + e( 96 - 96) = 46.71959 eV 1 --> A' + e( 97 - 97) = 47.71868 eV 1 --> A' + e( 98 - 98) = 49.89091 eV 1 --> A'' + e( 99 -100) = 50.51711 eV 2 --> A' + e( 99 -100) = 50.51711 eV 2 --> A'' + e(101 -101) = 50.87901 eV 1 --> A'' + e(102 -102) = 52.33979 eV 1 --> A'' + e(103 -103) = 52.93869 eV 1 --> A' + e(104 -105) = 53.30367 eV 2 --> A' + e(104 -105) = 53.30367 eV 2 --> A'' + e(106 -106) = 53.44546 eV 1 --> A' + e(107 -108) = 53.46714 eV 2 --> A' + e(107 -108) = 53.46714 eV 2 --> A'' + e(109 -109) = 53.58994 eV 1 --> A'' + e(110 -110) = 53.76720 eV 1 --> A' + e(111 -111) = 53.84331 eV 1 --> A'' + e(112 -112) = 54.11248 eV 1 --> A' + e(113 -114) = 54.99771 eV 2 --> A' + e(113 -114) = 54.99771 eV 2 --> A'' + e(115 -116) = 55.41105 eV 2 --> A' + e(115 -116) = 55.41105 eV 2 --> A'' + e(117 -117) = 56.11049 eV 1 --> A' + e(118 -118) = 56.29040 eV 1 --> A' + e(119 -119) = 56.62640 eV 1 --> A' + e(120 -120) = 56.91308 eV 1 --> A'' + e(121 -121) = 57.77358 eV 1 --> A'' + e(122 -123) = 57.82433 eV 2 --> A' + e(122 -123) = 57.82433 eV 2 --> A'' + e(124 -125) = 58.01428 eV 2 --> A' + e(124 -125) = 58.01428 eV 2 --> A'' + e(126 -126) = 58.17079 eV 1 --> A' + e(127 -127) = 58.17846 eV 1 --> A' + e(128 -128) = 58.27360 eV 1 --> A' + e(129 -129) = 60.43184 eV 1 --> A' + e(130 -130) = 60.60466 eV 1 --> A' + e(131 -132) = 61.03699 eV 2 --> A' + e(131 -132) = 61.03699 eV 2 --> A'' + e(133 -133) = 62.39110 eV 1 --> A' + e(134 -135) = 63.23266 eV 2 --> A' + e(134 -135) = 63.23266 eV 2 --> A'' + e(136 -137) = 63.38397 eV 2 --> A' + e(136 -137) = 63.38397 eV 2 --> A'' + e(138 -138) = 63.61903 eV 1 --> A'' + e(139 -140) = 65.82386 eV 2 --> A' + e(139 -140) = 65.82386 eV 2 --> A'' + e(141 -141) = 66.62553 eV 1 --> A' + e(142 -142) = 66.72578 eV 1 --> A'' + e(143 -144) = 66.79857 eV 2 --> A' + e(143 -144) = 66.79857 eV 2 --> A'' + e(145 -146) = 67.00876 eV 2 --> A' + e(145 -146) = 67.00876 eV 2 --> A'' + e(147 -147) = 67.14679 eV 1 --> A'' + e(148 -148) = 67.27315 eV 1 --> A' + e(149 -150) = 68.80019 eV 2 --> A' + e(149 -150) = 68.80019 eV 2 --> A'' + e(151 -152) = 69.41269 eV 2 --> A' + e(151 -152) = 69.41269 eV 2 --> A'' + e(153 -153) = 69.80984 eV 1 --> A'' + e(154 -155) = 71.01119 eV 2 --> A' + e(154 -155) = 71.01119 eV 2 --> A'' + e(156 -156) = 71.14059 eV 1 --> A' + e(157 -157) = 71.28719 eV 1 --> A' + e(158 -158) = 71.62041 eV 1 --> A'' + e(159 -160) = 71.65848 eV 2 --> A' + e(159 -160) = 71.65848 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.45000, 0.15000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.85754 eV 1 --> A' + e( 2 - 2) = -5.85572 eV 1 --> A' + e( 3 - 3) = -4.96039 eV 1 --> A' + e( 4 - 5) = -3.22957 eV 2 --> A' + e( 4 - 5) = -3.22957 eV 2 --> A'' + e( 6 - 6) = -0.97647 eV 1 --> A' + e( 7 - 8) = -0.43138 eV 2 --> A' + e( 7 - 8) = -0.43138 eV 2 --> A'' + e( 9 - 10) = 1.83795 eV 2 --> A' + e( 9 - 10) = 1.83795 eV 2 --> A'' + e( 11 - 11) = 2.34961 eV 1 --> A' + e( 12 - 12) = 4.40617 eV 1 --> A' + e( 13 - 14) = 4.41871 eV 2 --> A' + e( 13 - 14) = 4.41871 eV 2 --> A'' + e( 15 - 16) = 5.28255 eV 2 --> A' + e( 15 - 16) = 5.28255 eV 2 --> A'' + e( 17 - 17) = 6.06718 eV 1 --> A' + e( 18 - 19) = 6.27765 eV 2 --> A' + e( 18 - 19) = 6.27765 eV 2 --> A'' + e( 20 - 20) = 6.99218 eV 1 --> A' + e( 21 - 21) = 7.01209 eV 1 --> A' + e( 22 - 23) = 7.22852 eV 2 --> A' + e( 22 - 23) = 7.22852 eV 2 --> A'' + e( 24 - 24) = 8.59779 eV 1 --> A' + e( 25 - 26) = 8.85892 eV 2 --> A' + e( 25 - 26) = 8.85892 eV 2 --> A'' + e( 27 - 27) = 8.86306 eV 1 --> A'' + e( 28 - 28) = 9.11986 eV 1 --> A'' + e( 29 - 29) = 9.23100 eV 1 --> A' + e( 30 - 30) = 9.90352 eV 1 --> A'' + e( 31 - 31) = 10.55136 eV 1 --> A' + e( 32 - 32) = 11.85317 eV 1 --> A'' + e( 33 - 33) = 19.08406 eV 1 --> A' + e( 34 - 34) = 19.37657 eV 1 --> A' + e( 35 - 35) = 19.95927 eV 1 --> A' + e( 36 - 36) = 21.26724 eV 1 --> A'' + e( 37 - 38) = 21.33462 eV 2 --> A' + e( 37 - 38) = 21.33462 eV 2 --> A'' + e( 39 - 40) = 21.92361 eV 2 --> A' + e( 39 - 40) = 21.92361 eV 2 --> A'' + e( 41 - 41) = 22.08379 eV 1 --> A' + e( 42 - 42) = 22.99803 eV 1 --> A' + e( 43 - 44) = 23.35801 eV 2 --> A' + e( 43 - 44) = 23.35801 eV 2 --> A'' + e( 45 - 45) = 23.65069 eV 1 --> A' + e( 46 - 46) = 23.75700 eV 1 --> A'' + e( 47 - 48) = 24.06299 eV 2 --> A' + e( 47 - 48) = 24.06299 eV 2 --> A'' + e( 49 - 49) = 24.22055 eV 1 --> A' + e( 50 - 50) = 25.07245 eV 1 --> A' + e( 51 - 51) = 25.09853 eV 1 --> A'' + e( 52 - 53) = 25.10183 eV 2 --> A' + e( 52 - 53) = 25.10183 eV 2 --> A'' + e( 54 - 54) = 25.62837 eV 1 --> A' + e( 55 - 55) = 25.98883 eV 1 --> A'' + e( 56 - 57) = 26.43674 eV 2 --> A' + e( 56 - 57) = 26.43674 eV 2 --> A'' + e( 58 - 58) = 27.17438 eV 1 --> A' + e( 59 - 60) = 27.30593 eV 2 --> A' + e( 59 - 60) = 27.30593 eV 2 --> A'' + e( 61 - 61) = 27.33594 eV 1 --> A' + e( 62 - 63) = 27.73973 eV 2 --> A' + e( 62 - 63) = 27.73973 eV 2 --> A'' + e( 64 - 64) = 28.10632 eV 1 --> A' + e( 65 - 65) = 30.45467 eV 1 --> A' + e( 66 - 67) = 31.98927 eV 2 --> A' + e( 66 - 67) = 31.98927 eV 2 --> A'' + e( 68 - 68) = 33.68309 eV 1 --> A'' + e( 69 - 70) = 33.90500 eV 2 --> A' + e( 69 - 70) = 33.90500 eV 2 --> A'' + e( 71 - 71) = 33.98494 eV 1 --> A' + e( 72 - 72) = 34.49923 eV 1 --> A' + e( 73 - 73) = 34.52998 eV 1 --> A' + e( 74 - 74) = 34.91980 eV 1 --> A' + e( 75 - 75) = 35.40832 eV 1 --> A' + e( 76 - 77) = 35.51625 eV 2 --> A' + e( 76 - 77) = 35.51625 eV 2 --> A'' + e( 78 - 79) = 36.70531 eV 2 --> A' + e( 78 - 79) = 36.70531 eV 2 --> A'' + e( 80 - 80) = 36.99370 eV 1 --> A' + e( 81 - 81) = 37.00279 eV 1 --> A'' + e( 82 - 82) = 38.26831 eV 1 --> A' + e( 83 - 83) = 40.06608 eV 1 --> A'' + e( 84 - 85) = 40.17069 eV 2 --> A' + e( 84 - 85) = 40.17069 eV 2 --> A'' + e( 86 - 87) = 41.07664 eV 2 --> A' + e( 86 - 87) = 41.07664 eV 2 --> A'' + e( 88 - 88) = 41.61624 eV 1 --> A'' + e( 89 - 89) = 41.92380 eV 1 --> A' + e( 90 - 90) = 43.44277 eV 1 --> A' + e( 91 - 91) = 44.23207 eV 1 --> A' + e( 92 - 93) = 44.92887 eV 2 --> A' + e( 92 - 93) = 44.92887 eV 2 --> A'' + e( 94 - 95) = 46.18574 eV 2 --> A' + e( 94 - 95) = 46.18574 eV 2 --> A'' + e( 96 - 96) = 46.79579 eV 1 --> A' + e( 97 - 97) = 47.50778 eV 1 --> A' + e( 98 - 98) = 49.81756 eV 1 --> A'' + e( 99 -100) = 50.39108 eV 2 --> A' + e( 99 -100) = 50.39108 eV 2 --> A'' + e(101 -101) = 50.82855 eV 1 --> A'' + e(102 -102) = 52.30277 eV 1 --> A'' + e(103 -103) = 52.89658 eV 1 --> A' + e(104 -104) = 53.26663 eV 1 --> A' + e(105 -106) = 53.43510 eV 2 --> A' + e(105 -106) = 53.43510 eV 2 --> A'' + e(107 -108) = 53.57419 eV 2 --> A' + e(107 -108) = 53.57419 eV 2 --> A'' + e(109 -109) = 53.69248 eV 1 --> A' + e(110 -110) = 53.71705 eV 1 --> A'' + e(111 -111) = 53.75304 eV 1 --> A'' + e(112 -112) = 54.06025 eV 1 --> A' + e(113 -114) = 55.06485 eV 2 --> A' + e(113 -114) = 55.06485 eV 2 --> A'' + e(115 -116) = 55.28404 eV 2 --> A' + e(115 -116) = 55.28404 eV 2 --> A'' + e(117 -117) = 56.00763 eV 1 --> A' + e(118 -118) = 56.03617 eV 1 --> A' + e(119 -119) = 56.56462 eV 1 --> A' + e(120 -120) = 57.13037 eV 1 --> A'' + e(121 -121) = 57.78007 eV 1 --> A'' + e(122 -123) = 57.86545 eV 2 --> A' + e(122 -123) = 57.86545 eV 2 --> A'' + e(124 -125) = 57.97266 eV 2 --> A' + e(124 -125) = 57.97266 eV 2 --> A'' + e(126 -126) = 58.21543 eV 1 --> A' + e(127 -127) = 58.23902 eV 1 --> A' + e(128 -128) = 58.31599 eV 1 --> A' + e(129 -129) = 60.19414 eV 1 --> A' + e(130 -130) = 60.80381 eV 1 --> A' + e(131 -132) = 60.95417 eV 2 --> A' + e(131 -132) = 60.95417 eV 2 --> A'' + e(133 -133) = 62.70758 eV 1 --> A' + e(134 -135) = 63.27601 eV 2 --> A' + e(134 -135) = 63.27601 eV 2 --> A'' + e(136 -137) = 63.33149 eV 2 --> A' + e(136 -137) = 63.33149 eV 2 --> A'' + e(138 -138) = 63.64061 eV 1 --> A'' + e(139 -140) = 65.80623 eV 2 --> A' + e(139 -140) = 65.80623 eV 2 --> A'' + e(141 -141) = 66.65100 eV 1 --> A' + e(142 -142) = 66.86102 eV 1 --> A'' + e(143 -143) = 66.92155 eV 1 --> A' + e(144 -145) = 66.92811 eV 2 --> A' + e(144 -145) = 66.92811 eV 2 --> A'' + e(146 -147) = 67.03292 eV 2 --> A' + e(146 -147) = 67.03292 eV 2 --> A'' + e(148 -148) = 67.38354 eV 1 --> A'' + e(149 -150) = 68.73045 eV 2 --> A' + e(149 -150) = 68.73045 eV 2 --> A'' + e(151 -152) = 69.41861 eV 2 --> A' + e(151 -152) = 69.41861 eV 2 --> A'' + e(153 -153) = 69.54658 eV 1 --> A'' + e(154 -155) = 71.00395 eV 2 --> A' + e(154 -155) = 71.00395 eV 2 --> A'' + e(156 -156) = 71.21414 eV 1 --> A' + e(157 -157) = 71.26742 eV 1 --> A' + e(158 -158) = 71.50280 eV 1 --> A'' + e(159 -160) = 71.61125 eV 2 --> A' + e(159 -160) = 71.61125 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14583, 0.45833, 0.14583 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.81170 eV 1 --> A' + e( 2 - 2) = -5.80960 eV 1 --> A' + e( 3 - 3) = -5.06304 eV 1 --> A' + e( 4 - 5) = -3.25723 eV 2 --> A' + e( 4 - 5) = -3.25723 eV 2 --> A'' + e( 6 - 6) = -1.04546 eV 1 --> A' + e( 7 - 8) = -0.37131 eV 2 --> A' + e( 7 - 8) = -0.37131 eV 2 --> A'' + e( 9 - 10) = 1.84412 eV 2 --> A' + e( 9 - 10) = 1.84412 eV 2 --> A'' + e( 11 - 11) = 2.46428 eV 1 --> A' + e( 12 - 12) = 4.35129 eV 1 --> A' + e( 13 - 14) = 4.49160 eV 2 --> A' + e( 13 - 14) = 4.49160 eV 2 --> A'' + e( 15 - 16) = 5.22837 eV 2 --> A' + e( 15 - 16) = 5.22837 eV 2 --> A'' + e( 17 - 18) = 6.19794 eV 2 --> A' + e( 17 - 18) = 6.19794 eV 2 --> A'' + e( 19 - 19) = 6.22921 eV 1 --> A' + e( 20 - 20) = 7.00401 eV 1 --> A' + e( 21 - 21) = 7.01676 eV 1 --> A' + e( 22 - 23) = 7.15346 eV 2 --> A' + e( 22 - 23) = 7.15346 eV 2 --> A'' + e( 24 - 24) = 8.43987 eV 1 --> A' + e( 25 - 25) = 8.89715 eV 1 --> A'' + e( 26 - 27) = 8.92012 eV 2 --> A' + e( 26 - 27) = 8.92012 eV 2 --> A'' + e( 28 - 28) = 9.16714 eV 1 --> A'' + e( 29 - 29) = 9.33345 eV 1 --> A' + e( 30 - 30) = 9.82297 eV 1 --> A'' + e( 31 - 31) = 10.43599 eV 1 --> A' + e( 32 - 32) = 11.82288 eV 1 --> A'' + e( 33 - 33) = 19.05335 eV 1 --> A' + e( 34 - 34) = 19.29443 eV 1 --> A' + e( 35 - 35) = 19.99210 eV 1 --> A' + e( 36 - 36) = 21.31684 eV 1 --> A'' + e( 37 - 38) = 21.43605 eV 2 --> A' + e( 37 - 38) = 21.43605 eV 2 --> A'' + e( 39 - 40) = 22.07508 eV 2 --> A' + e( 39 - 40) = 22.07508 eV 2 --> A'' + e( 41 - 41) = 22.08688 eV 1 --> A' + e( 42 - 42) = 23.08717 eV 1 --> A' + e( 43 - 44) = 23.26777 eV 2 --> A' + e( 43 - 44) = 23.26777 eV 2 --> A'' + e( 45 - 45) = 23.79448 eV 1 --> A' + e( 46 - 46) = 23.89544 eV 1 --> A'' + e( 47 - 48) = 23.98170 eV 2 --> A' + e( 47 - 48) = 23.98170 eV 2 --> A'' + e( 49 - 49) = 24.26111 eV 1 --> A' + e( 50 - 50) = 24.98923 eV 1 --> A' + e( 51 - 51) = 25.02179 eV 1 --> A'' + e( 52 - 53) = 25.14811 eV 2 --> A' + e( 52 - 53) = 25.14811 eV 2 --> A'' + e( 54 - 54) = 25.45181 eV 1 --> A' + e( 55 - 55) = 25.93548 eV 1 --> A'' + e( 56 - 57) = 26.50474 eV 2 --> A' + e( 56 - 57) = 26.50474 eV 2 --> A'' + e( 58 - 58) = 27.14559 eV 1 --> A' + e( 59 - 60) = 27.28020 eV 2 --> A' + e( 59 - 60) = 27.28020 eV 2 --> A'' + e( 61 - 61) = 27.41125 eV 1 --> A' + e( 62 - 63) = 27.62640 eV 2 --> A' + e( 62 - 63) = 27.62640 eV 2 --> A'' + e( 64 - 64) = 28.14137 eV 1 --> A' + e( 65 - 65) = 30.36698 eV 1 --> A' + e( 66 - 67) = 32.01445 eV 2 --> A' + e( 66 - 67) = 32.01445 eV 2 --> A'' + e( 68 - 68) = 33.64908 eV 1 --> A'' + e( 69 - 70) = 33.87319 eV 2 --> A' + e( 69 - 70) = 33.87319 eV 2 --> A'' + e( 71 - 71) = 33.98643 eV 1 --> A' + e( 72 - 72) = 34.44892 eV 1 --> A' + e( 73 - 73) = 34.50556 eV 1 --> A' + e( 74 - 74) = 34.97929 eV 1 --> A' + e( 75 - 75) = 35.39438 eV 1 --> A' + e( 76 - 77) = 35.46302 eV 2 --> A' + e( 76 - 77) = 35.46302 eV 2 --> A'' + e( 78 - 79) = 36.66435 eV 2 --> A' + e( 78 - 79) = 36.66435 eV 2 --> A'' + e( 80 - 80) = 36.87865 eV 1 --> A'' + e( 81 - 81) = 37.01786 eV 1 --> A' + e( 82 - 82) = 38.29173 eV 1 --> A' + e( 83 - 84) = 40.05999 eV 2 --> A' + e( 83 - 84) = 40.05999 eV 2 --> A'' + e( 85 - 85) = 40.25871 eV 1 --> A'' + e( 86 - 87) = 41.13854 eV 2 --> A' + e( 86 - 87) = 41.13854 eV 2 --> A'' + e( 88 - 88) = 41.54931 eV 1 --> A'' + e( 89 - 89) = 42.13941 eV 1 --> A' + e( 90 - 90) = 43.41736 eV 1 --> A' + e( 91 - 91) = 44.56968 eV 1 --> A' + e( 92 - 93) = 44.96010 eV 2 --> A' + e( 92 - 93) = 44.96010 eV 2 --> A'' + e( 94 - 95) = 46.32370 eV 2 --> A' + e( 94 - 95) = 46.32370 eV 2 --> A'' + e( 96 - 96) = 46.86166 eV 1 --> A' + e( 97 - 97) = 47.29904 eV 1 --> A' + e( 98 - 98) = 49.74776 eV 1 --> A'' + e( 99 -100) = 50.25884 eV 2 --> A' + e( 99 -100) = 50.25884 eV 2 --> A'' + e(101 -101) = 50.68975 eV 1 --> A'' + e(102 -102) = 52.36058 eV 1 --> A'' + e(103 -103) = 52.85487 eV 1 --> A' + e(104 -104) = 53.09334 eV 1 --> A' + e(105 -106) = 53.58667 eV 2 --> A' + e(105 -106) = 53.58667 eV 2 --> A'' + e(107 -107) = 53.59526 eV 1 --> A' + e(108 -110) = 53.66492 eV 3 --> A' + e(108 -110) = 53.66492 eV 3 --> 2 A'' + e(111 -111) = 53.83347 eV 1 --> A'' + e(112 -112) = 54.01055 eV 1 --> A' + e(113 -114) = 55.14380 eV 2 --> A' + e(113 -114) = 55.14380 eV 2 --> A'' + e(115 -116) = 55.15964 eV 2 --> A' + e(115 -116) = 55.15964 eV 2 --> A'' + e(117 -117) = 55.81474 eV 1 --> A' + e(118 -118) = 55.90058 eV 1 --> A' + e(119 -119) = 56.50334 eV 1 --> A' + e(120 -120) = 57.34581 eV 1 --> A'' + e(121 -121) = 57.78206 eV 1 --> A'' + e(122 -123) = 57.91344 eV 2 --> A' + e(122 -123) = 57.91344 eV 2 --> A'' + e(124 -125) = 57.92743 eV 2 --> A' + e(124 -125) = 57.92743 eV 2 --> A'' + e(126 -126) = 58.26551 eV 1 --> A' + e(127 -127) = 58.29932 eV 1 --> A' + e(128 -128) = 58.36025 eV 1 --> A' + e(129 -129) = 59.94715 eV 1 --> A' + e(130 -131) = 60.86659 eV 2 --> A' + e(130 -131) = 60.86659 eV 2 --> A'' + e(132 -132) = 61.00735 eV 1 --> A' + e(133 -133) = 63.02723 eV 1 --> A' + e(134 -135) = 63.27749 eV 2 --> A' + e(134 -135) = 63.27749 eV 2 --> A'' + e(136 -137) = 63.32403 eV 2 --> A' + e(136 -137) = 63.32403 eV 2 --> A'' + e(138 -138) = 63.67129 eV 1 --> A'' + e(139 -140) = 65.74126 eV 2 --> A' + e(139 -140) = 65.74126 eV 2 --> A'' + e(141 -141) = 66.55996 eV 1 --> A' + e(142 -142) = 66.69351 eV 1 --> A' + e(143 -143) = 67.00121 eV 1 --> A'' + e(144 -145) = 67.05924 eV 2 --> A' + e(144 -145) = 67.05924 eV 2 --> A'' + e(146 -147) = 67.10260 eV 2 --> A' + e(146 -147) = 67.10260 eV 2 --> A'' + e(148 -148) = 67.60477 eV 1 --> A'' + e(149 -150) = 68.65227 eV 2 --> A' + e(149 -150) = 68.65227 eV 2 --> A'' + e(151 -151) = 69.27331 eV 1 --> A'' + e(152 -153) = 69.39424 eV 2 --> A' + e(152 -153) = 69.39424 eV 2 --> A'' + e(154 -155) = 71.01389 eV 2 --> A' + e(154 -155) = 71.01389 eV 2 --> A'' + e(156 -156) = 71.14391 eV 1 --> A' + e(157 -157) = 71.38346 eV 1 --> A'' + e(158 -158) = 71.39089 eV 1 --> A' + e(159 -160) = 71.57834 eV 2 --> A' + e(159 -160) = 71.57834 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14167, 0.46667, 0.14167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.76404 eV 1 --> A' + e( 2 - 2) = -5.76161 eV 1 --> A' + e( 3 - 3) = -5.16404 eV 1 --> A' + e( 4 - 5) = -3.28317 eV 2 --> A' + e( 4 - 5) = -3.28317 eV 2 --> A'' + e( 6 - 6) = -1.11670 eV 1 --> A' + e( 7 - 8) = -0.31337 eV 2 --> A' + e( 7 - 8) = -0.31337 eV 2 --> A'' + e( 9 - 10) = 1.85352 eV 2 --> A' + e( 9 - 10) = 1.85352 eV 2 --> A'' + e( 11 - 11) = 2.57535 eV 1 --> A' + e( 12 - 12) = 4.30599 eV 1 --> A' + e( 13 - 14) = 4.55792 eV 2 --> A' + e( 13 - 14) = 4.55792 eV 2 --> A'' + e( 15 - 16) = 5.17492 eV 2 --> A' + e( 15 - 16) = 5.17492 eV 2 --> A'' + e( 17 - 18) = 6.12326 eV 2 --> A' + e( 17 - 18) = 6.12326 eV 2 --> A'' + e( 19 - 19) = 6.39207 eV 1 --> A' + e( 20 - 20) = 7.01517 eV 1 --> A' + e( 21 - 21) = 7.01528 eV 1 --> A' + e( 22 - 23) = 7.08000 eV 2 --> A' + e( 22 - 23) = 7.08000 eV 2 --> A'' + e( 24 - 24) = 8.28889 eV 1 --> A' + e( 25 - 25) = 8.93229 eV 1 --> A'' + e( 26 - 27) = 8.98238 eV 2 --> A' + e( 26 - 27) = 8.98238 eV 2 --> A'' + e( 28 - 28) = 9.21608 eV 1 --> A'' + e( 29 - 29) = 9.43493 eV 1 --> A' + e( 30 - 30) = 9.74283 eV 1 --> A'' + e( 31 - 31) = 10.31998 eV 1 --> A' + e( 32 - 32) = 11.79070 eV 1 --> A'' + e( 33 - 33) = 19.02215 eV 1 --> A' + e( 34 - 34) = 19.21306 eV 1 --> A' + e( 35 - 35) = 20.02615 eV 1 --> A' + e( 36 - 36) = 21.36809 eV 1 --> A'' + e( 37 - 38) = 21.53443 eV 2 --> A' + e( 37 - 38) = 21.53443 eV 2 --> A'' + e( 39 - 39) = 22.08834 eV 1 --> A' + e( 40 - 41) = 22.22072 eV 2 --> A' + e( 40 - 41) = 22.22072 eV 2 --> A'' + e( 42 - 42) = 23.17623 eV 1 --> A' + e( 43 - 44) = 23.17833 eV 2 --> A' + e( 43 - 44) = 23.17833 eV 2 --> A'' + e( 45 - 46) = 23.90936 eV 2 --> A' + e( 45 - 46) = 23.90936 eV 2 --> A'' + e( 47 - 47) = 23.94038 eV 1 --> A' + e( 48 - 48) = 24.03525 eV 1 --> A'' + e( 49 - 49) = 24.30608 eV 1 --> A' + e( 50 - 50) = 24.90519 eV 1 --> A' + e( 51 - 51) = 24.94268 eV 1 --> A'' + e( 52 - 53) = 25.20235 eV 2 --> A' + e( 52 - 53) = 25.20235 eV 2 --> A'' + e( 54 - 54) = 25.27399 eV 1 --> A' + e( 55 - 55) = 25.87818 eV 1 --> A'' + e( 56 - 57) = 26.57329 eV 2 --> A' + e( 56 - 57) = 26.57329 eV 2 --> A'' + e( 58 - 58) = 27.12083 eV 1 --> A' + e( 59 - 60) = 27.24887 eV 2 --> A' + e( 59 - 60) = 27.24887 eV 2 --> A'' + e( 61 - 61) = 27.48007 eV 1 --> A' + e( 62 - 63) = 27.49997 eV 2 --> A' + e( 62 - 63) = 27.49997 eV 2 --> A'' + e( 64 - 64) = 28.16103 eV 1 --> A' + e( 65 - 65) = 30.29756 eV 1 --> A' + e( 66 - 67) = 32.05277 eV 2 --> A' + e( 66 - 67) = 32.05277 eV 2 --> A'' + e( 68 - 68) = 33.62103 eV 1 --> A'' + e( 69 - 70) = 33.83959 eV 2 --> A' + e( 69 - 70) = 33.83959 eV 2 --> A'' + e( 71 - 71) = 33.99178 eV 1 --> A' + e( 72 - 72) = 34.36675 eV 1 --> A' + e( 73 - 73) = 34.50915 eV 1 --> A' + e( 74 - 74) = 35.04009 eV 1 --> A' + e( 75 - 75) = 35.37889 eV 1 --> A' + e( 76 - 77) = 35.41333 eV 2 --> A' + e( 76 - 77) = 35.41333 eV 2 --> A'' + e( 78 - 79) = 36.62503 eV 2 --> A' + e( 78 - 79) = 36.62503 eV 2 --> A'' + e( 80 - 80) = 36.76098 eV 1 --> A'' + e( 81 - 81) = 37.04447 eV 1 --> A' + e( 82 - 82) = 38.31057 eV 1 --> A' + e( 83 - 84) = 39.95149 eV 2 --> A' + e( 83 - 84) = 39.95149 eV 2 --> A'' + e( 85 - 85) = 40.45221 eV 1 --> A'' + e( 86 - 87) = 41.20320 eV 2 --> A' + e( 86 - 87) = 41.20320 eV 2 --> A'' + e( 88 - 88) = 41.48285 eV 1 --> A'' + e( 89 - 89) = 42.36035 eV 1 --> A' + e( 90 - 90) = 43.39209 eV 1 --> A' + e( 91 - 91) = 44.90996 eV 1 --> A' + e( 92 - 93) = 44.99186 eV 2 --> A' + e( 92 - 93) = 44.99186 eV 2 --> A'' + e( 94 - 95) = 46.44863 eV 2 --> A' + e( 94 - 95) = 46.44863 eV 2 --> A'' + e( 96 - 96) = 46.91530 eV 1 --> A' + e( 97 - 97) = 47.09294 eV 1 --> A' + e( 98 - 98) = 49.68147 eV 1 --> A'' + e( 99 -100) = 50.12892 eV 2 --> A' + e( 99 -100) = 50.12892 eV 2 --> A'' + e(101 -101) = 50.48847 eV 1 --> A'' + e(102 -102) = 52.48656 eV 1 --> A'' + e(103 -103) = 52.81430 eV 1 --> A' + e(104 -104) = 52.92842 eV 1 --> A' + e(105 -105) = 53.46934 eV 1 --> A' + e(106 -106) = 53.57946 eV 1 --> A'' + e(107 -108) = 53.74177 eV 2 --> A' + e(107 -108) = 53.74177 eV 2 --> A'' + e(109 -110) = 53.75058 eV 2 --> A' + e(109 -110) = 53.75058 eV 2 --> A'' + e(111 -111) = 53.93850 eV 1 --> A'' + e(112 -112) = 53.96284 eV 1 --> A' + e(113 -114) = 55.03927 eV 2 --> A' + e(113 -114) = 55.03927 eV 2 --> A'' + e(115 -116) = 55.23189 eV 2 --> A' + e(115 -116) = 55.23189 eV 2 --> A'' + e(117 -117) = 55.63271 eV 1 --> A' + e(118 -118) = 55.79003 eV 1 --> A' + e(119 -119) = 56.44356 eV 1 --> A' + e(120 -120) = 57.54656 eV 1 --> A'' + e(121 -121) = 57.79200 eV 1 --> A'' + e(122 -123) = 57.87832 eV 2 --> A' + e(122 -123) = 57.87832 eV 2 --> A'' + e(124 -125) = 57.96895 eV 2 --> A' + e(124 -125) = 57.96895 eV 2 --> A'' + e(126 -126) = 58.31944 eV 1 --> A' + e(127 -127) = 58.35940 eV 1 --> A' + e(128 -128) = 58.40594 eV 1 --> A' + e(129 -129) = 59.69004 eV 1 --> A' + e(130 -131) = 60.77542 eV 2 --> A' + e(130 -131) = 60.77542 eV 2 --> A'' + e(132 -132) = 61.21515 eV 1 --> A' + e(133 -134) = 63.22177 eV 2 --> A' + e(133 -134) = 63.22177 eV 2 --> A'' + e(135 -135) = 63.35009 eV 1 --> A' + e(136 -137) = 63.37616 eV 2 --> A' + e(136 -137) = 63.37616 eV 2 --> A'' + e(138 -138) = 63.71157 eV 1 --> A'' + e(139 -140) = 65.64290 eV 2 --> A' + e(139 -140) = 65.64290 eV 2 --> A'' + e(141 -141) = 66.19022 eV 1 --> A' + e(142 -142) = 66.75111 eV 1 --> A' + e(143 -143) = 67.14656 eV 1 --> A'' + e(144 -145) = 67.19131 eV 2 --> A' + e(144 -145) = 67.19131 eV 2 --> A'' + e(146 -147) = 67.20241 eV 2 --> A' + e(146 -147) = 67.20241 eV 2 --> A'' + e(148 -148) = 67.80848 eV 1 --> A'' + e(149 -150) = 68.57068 eV 2 --> A' + e(149 -150) = 68.57068 eV 2 --> A'' + e(151 -151) = 68.99077 eV 1 --> A'' + e(152 -153) = 69.34534 eV 2 --> A' + e(152 -153) = 69.34534 eV 2 --> A'' + e(154 -155) = 71.02425 eV 2 --> A' + e(154 -155) = 71.02425 eV 2 --> A'' + e(156 -156) = 71.07693 eV 1 --> A' + e(157 -157) = 71.26331 eV 1 --> A'' + e(158 -158) = 71.51132 eV 1 --> A' + e(159 -160) = 71.57009 eV 2 --> A' + e(159 -160) = 71.57009 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13750, 0.47500, 0.13750 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.71455 eV 1 --> A' + e( 2 - 2) = -5.71176 eV 1 --> A' + e( 3 - 3) = -5.26325 eV 1 --> A' + e( 4 - 5) = -3.30756 eV 2 --> A' + e( 4 - 5) = -3.30756 eV 2 --> A'' + e( 6 - 6) = -1.18953 eV 1 --> A' + e( 7 - 8) = -0.25790 eV 2 --> A' + e( 7 - 8) = -0.25790 eV 2 --> A'' + e( 9 - 10) = 1.86572 eV 2 --> A' + e( 9 - 10) = 1.86572 eV 2 --> A'' + e( 11 - 11) = 2.67956 eV 1 --> A' + e( 12 - 12) = 4.27292 eV 1 --> A' + e( 13 - 14) = 4.61505 eV 2 --> A' + e( 13 - 14) = 4.61505 eV 2 --> A'' + e( 15 - 16) = 5.12221 eV 2 --> A' + e( 15 - 16) = 5.12221 eV 2 --> A'' + e( 17 - 18) = 6.05642 eV 2 --> A' + e( 17 - 18) = 6.05642 eV 2 --> A'' + e( 19 - 19) = 6.55569 eV 1 --> A' + e( 20 - 20) = 7.00422 eV 1 --> A' + e( 21 - 22) = 7.00756 eV 2 --> A' + e( 21 - 22) = 7.00756 eV 2 --> A'' + e( 23 - 23) = 7.02579 eV 1 --> A' + e( 24 - 24) = 8.14569 eV 1 --> A' + e( 25 - 25) = 8.96869 eV 1 --> A'' + e( 26 - 27) = 9.04531 eV 2 --> A' + e( 26 - 27) = 9.04531 eV 2 --> A'' + e( 28 - 28) = 9.26667 eV 1 --> A'' + e( 29 - 29) = 9.53583 eV 1 --> A' + e( 30 - 30) = 9.66309 eV 1 --> A'' + e( 31 - 31) = 10.19986 eV 1 --> A' + e( 32 - 32) = 11.75666 eV 1 --> A'' + e( 33 - 33) = 18.99130 eV 1 --> A' + e( 34 - 34) = 19.13231 eV 1 --> A' + e( 35 - 35) = 20.06148 eV 1 --> A' + e( 36 - 36) = 21.42070 eV 1 --> A'' + e( 37 - 38) = 21.62771 eV 2 --> A' + e( 37 - 38) = 21.62771 eV 2 --> A'' + e( 39 - 39) = 22.08790 eV 1 --> A' + e( 40 - 41) = 22.35537 eV 2 --> A' + e( 40 - 41) = 22.35537 eV 2 --> A'' + e( 42 - 43) = 23.08988 eV 2 --> A' + e( 42 - 43) = 23.08988 eV 2 --> A'' + e( 44 - 44) = 23.26091 eV 1 --> A' + e( 45 - 46) = 23.84720 eV 2 --> A' + e( 45 - 46) = 23.84720 eV 2 --> A'' + e( 47 - 47) = 24.08665 eV 1 --> A' + e( 48 - 48) = 24.17618 eV 1 --> A'' + e( 49 - 49) = 24.35486 eV 1 --> A' + e( 50 - 50) = 24.82078 eV 1 --> A' + e( 51 - 51) = 24.86226 eV 1 --> A'' + e( 52 - 52) = 25.09516 eV 1 --> A' + e( 53 - 54) = 25.26450 eV 2 --> A' + e( 53 - 54) = 25.26450 eV 2 --> A'' + e( 55 - 55) = 25.81695 eV 1 --> A'' + e( 56 - 57) = 26.64142 eV 2 --> A' + e( 56 - 57) = 26.64142 eV 2 --> A'' + e( 58 - 58) = 27.10038 eV 1 --> A' + e( 59 - 60) = 27.21117 eV 2 --> A' + e( 59 - 60) = 27.21117 eV 2 --> A'' + e( 61 - 62) = 27.35949 eV 2 --> A' + e( 61 - 62) = 27.35949 eV 2 --> A'' + e( 63 - 63) = 27.54161 eV 1 --> A' + e( 64 - 64) = 28.16616 eV 1 --> A' + e( 65 - 65) = 30.25018 eV 1 --> A' + e( 66 - 67) = 32.10158 eV 2 --> A' + e( 66 - 67) = 32.10158 eV 2 --> A'' + e( 68 - 68) = 33.59908 eV 1 --> A'' + e( 69 - 70) = 33.80417 eV 2 --> A' + e( 69 - 70) = 33.80417 eV 2 --> A'' + e( 71 - 71) = 34.00062 eV 1 --> A' + e( 72 - 72) = 34.28524 eV 1 --> A' + e( 73 - 73) = 34.50962 eV 1 --> A' + e( 74 - 74) = 35.10198 eV 1 --> A' + e( 75 - 75) = 35.36256 eV 1 --> A' + e( 76 - 77) = 35.36730 eV 2 --> A' + e( 76 - 77) = 35.36730 eV 2 --> A'' + e( 78 - 79) = 36.58327 eV 2 --> A' + e( 78 - 79) = 36.58327 eV 2 --> A'' + e( 80 - 80) = 36.64997 eV 1 --> A'' + e( 81 - 81) = 37.07343 eV 1 --> A' + e( 82 - 82) = 38.32709 eV 1 --> A' + e( 83 - 84) = 39.84462 eV 2 --> A' + e( 83 - 84) = 39.84462 eV 2 --> A'' + e( 85 - 85) = 40.64644 eV 1 --> A'' + e( 86 - 87) = 41.26783 eV 2 --> A' + e( 86 - 87) = 41.26783 eV 2 --> A'' + e( 88 - 88) = 41.41761 eV 1 --> A'' + e( 89 - 89) = 42.58639 eV 1 --> A' + e( 90 - 90) = 43.36697 eV 1 --> A' + e( 91 - 92) = 45.02338 eV 2 --> A' + e( 91 - 92) = 45.02338 eV 2 --> A'' + e( 93 - 93) = 45.25229 eV 1 --> A' + e( 94 - 95) = 46.55469 eV 2 --> A' + e( 94 - 95) = 46.55469 eV 2 --> A'' + e( 96 - 96) = 46.88899 eV 1 --> A' + e( 97 - 97) = 46.95480 eV 1 --> A' + e( 98 - 98) = 49.61857 eV 1 --> A'' + e( 99 -100) = 50.00923 eV 2 --> A' + e( 99 -100) = 50.00923 eV 2 --> A'' + e(101 -101) = 50.25075 eV 1 --> A'' + e(102 -102) = 52.65441 eV 1 --> A'' + e(103 -103) = 52.77363 eV 1 --> A' + e(104 -104) = 52.77486 eV 1 --> A' + e(105 -105) = 53.31106 eV 1 --> A' + e(106 -106) = 53.49660 eV 1 --> A'' + e(107 -108) = 53.80726 eV 2 --> A' + e(107 -108) = 53.80726 eV 2 --> A'' + e(109 -109) = 53.91637 eV 1 --> A' + e(110 -111) = 53.92006 eV 2 --> A' + e(110 -111) = 53.92006 eV 2 --> A'' + e(112 -112) = 54.03157 eV 1 --> A'' + e(113 -114) = 54.92457 eV 2 --> A' + e(113 -114) = 54.92457 eV 2 --> A'' + e(115 -116) = 55.32503 eV 2 --> A' + e(115 -116) = 55.32503 eV 2 --> A'' + e(117 -117) = 55.49434 eV 1 --> A' + e(118 -118) = 55.67648 eV 1 --> A' + e(119 -119) = 56.38640 eV 1 --> A' + e(120 -120) = 57.66074 eV 1 --> A'' + e(121 -122) = 57.82241 eV 2 --> A' + e(121 -122) = 57.82241 eV 2 --> A'' + e(123 -123) = 57.88122 eV 1 --> A'' + e(124 -125) = 58.03053 eV 2 --> A' + e(124 -125) = 58.03053 eV 2 --> A'' + e(126 -126) = 58.37748 eV 1 --> A' + e(127 -127) = 58.41929 eV 1 --> A' + e(128 -128) = 58.45409 eV 1 --> A' + e(129 -129) = 59.42498 eV 1 --> A' + e(130 -131) = 60.68053 eV 2 --> A' + e(130 -131) = 60.68053 eV 2 --> A'' + e(132 -132) = 61.42700 eV 1 --> A' + e(133 -134) = 63.16157 eV 2 --> A' + e(133 -134) = 63.16157 eV 2 --> A'' + e(135 -136) = 63.43189 eV 2 --> A' + e(135 -136) = 63.43189 eV 2 --> A'' + e(137 -137) = 63.67476 eV 1 --> A' + e(138 -138) = 63.76183 eV 1 --> A'' + e(139 -140) = 65.52454 eV 2 --> A' + e(139 -140) = 65.52454 eV 2 --> A'' + e(141 -141) = 65.81447 eV 1 --> A' + e(142 -142) = 66.82186 eV 1 --> A' + e(143 -143) = 67.29776 eV 1 --> A'' + e(144 -145) = 67.31291 eV 2 --> A' + e(144 -145) = 67.31291 eV 2 --> A'' + e(146 -147) = 67.32266 eV 2 --> A' + e(146 -147) = 67.32266 eV 2 --> A'' + e(148 -148) = 67.99514 eV 1 --> A'' + e(149 -150) = 68.48889 eV 2 --> A' + e(149 -150) = 68.48889 eV 2 --> A'' + e(151 -151) = 68.69973 eV 1 --> A'' + e(152 -153) = 69.27892 eV 2 --> A' + e(152 -153) = 69.27892 eV 2 --> A'' + e(154 -154) = 71.01309 eV 1 --> A' + e(155 -156) = 71.01902 eV 2 --> A' + e(155 -156) = 71.01902 eV 2 --> A'' + e(157 -157) = 71.14327 eV 1 --> A'' + e(158 -159) = 71.59608 eV 2 --> A' + e(158 -159) = 71.59608 eV 2 --> A'' + e(160 -160) = 71.62885 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13333, 0.48333, 0.13333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.66317 eV 1 --> A' + e( 2 - 2) = -5.65996 eV 1 --> A' + e( 3 - 3) = -5.36083 eV 1 --> A' + e( 4 - 5) = -3.33017 eV 2 --> A' + e( 4 - 5) = -3.33017 eV 2 --> A'' + e( 6 - 6) = -1.26346 eV 1 --> A' + e( 7 - 8) = -0.20461 eV 2 --> A' + e( 7 - 8) = -0.20461 eV 2 --> A'' + e( 9 - 10) = 1.88065 eV 2 --> A' + e( 9 - 10) = 1.88065 eV 2 --> A'' + e( 11 - 11) = 2.77301 eV 1 --> A' + e( 12 - 12) = 4.25502 eV 1 --> A' + e( 13 - 14) = 4.66016 eV 2 --> A' + e( 13 - 14) = 4.66016 eV 2 --> A'' + e( 15 - 16) = 5.07088 eV 2 --> A' + e( 15 - 16) = 5.07088 eV 2 --> A'' + e( 17 - 18) = 6.00104 eV 2 --> A' + e( 17 - 18) = 6.00104 eV 2 --> A'' + e( 19 - 19) = 6.72019 eV 1 --> A' + e( 20 - 21) = 6.93729 eV 2 --> A' + e( 20 - 21) = 6.93729 eV 2 --> A'' + e( 22 - 22) = 6.97987 eV 1 --> A' + e( 23 - 23) = 7.03555 eV 1 --> A' + e( 24 - 24) = 8.01596 eV 1 --> A' + e( 25 - 25) = 9.00535 eV 1 --> A'' + e( 26 - 27) = 9.10882 eV 2 --> A' + e( 26 - 27) = 9.10882 eV 2 --> A'' + e( 28 - 28) = 9.31887 eV 1 --> A'' + e( 29 - 29) = 9.58532 eV 1 --> A'' + e( 30 - 30) = 9.63523 eV 1 --> A' + e( 31 - 31) = 10.07835 eV 1 --> A' + e( 32 - 32) = 11.72099 eV 1 --> A'' + e( 33 - 33) = 18.95976 eV 1 --> A' + e( 34 - 34) = 19.05291 eV 1 --> A' + e( 35 - 35) = 20.09800 eV 1 --> A' + e( 36 - 36) = 21.47436 eV 1 --> A'' + e( 37 - 38) = 21.71606 eV 2 --> A' + e( 37 - 38) = 21.71606 eV 2 --> A'' + e( 39 - 39) = 22.08663 eV 1 --> A' + e( 40 - 41) = 22.47343 eV 2 --> A' + e( 40 - 41) = 22.47343 eV 2 --> A'' + e( 42 - 43) = 23.00370 eV 2 --> A' + e( 42 - 43) = 23.00370 eV 2 --> A'' + e( 44 - 44) = 23.34258 eV 1 --> A' + e( 45 - 46) = 23.80474 eV 2 --> A' + e( 45 - 46) = 23.80474 eV 2 --> A'' + e( 47 - 47) = 24.23402 eV 1 --> A' + e( 48 - 48) = 24.31813 eV 1 --> A'' + e( 49 - 49) = 24.40590 eV 1 --> A' + e( 50 - 50) = 24.73803 eV 1 --> A' + e( 51 - 51) = 24.77840 eV 1 --> A'' + e( 52 - 52) = 24.91668 eV 1 --> A' + e( 53 - 54) = 25.33492 eV 2 --> A' + e( 53 - 54) = 25.33492 eV 2 --> A'' + e( 55 - 55) = 25.75181 eV 1 --> A'' + e( 56 - 57) = 26.70815 eV 2 --> A' + e( 56 - 57) = 26.70815 eV 2 --> A'' + e( 58 - 58) = 27.08477 eV 1 --> A' + e( 59 - 60) = 27.16810 eV 2 --> A' + e( 59 - 60) = 27.16810 eV 2 --> A'' + e( 61 - 62) = 27.21187 eV 2 --> A' + e( 61 - 62) = 27.21187 eV 2 --> A'' + e( 63 - 63) = 27.59299 eV 1 --> A' + e( 64 - 64) = 28.15599 eV 1 --> A' + e( 65 - 65) = 30.22662 eV 1 --> A' + e( 66 - 67) = 32.16152 eV 2 --> A' + e( 66 - 67) = 32.16152 eV 2 --> A'' + e( 68 - 68) = 33.58333 eV 1 --> A'' + e( 69 - 70) = 33.76752 eV 2 --> A' + e( 69 - 70) = 33.76752 eV 2 --> A'' + e( 71 - 71) = 34.01284 eV 1 --> A' + e( 72 - 72) = 34.20358 eV 1 --> A' + e( 73 - 73) = 34.50731 eV 1 --> A' + e( 74 - 74) = 35.16510 eV 1 --> A' + e( 75 - 76) = 35.32557 eV 2 --> A' + e( 75 - 76) = 35.32557 eV 2 --> A'' + e( 77 - 77) = 35.34242 eV 1 --> A' + e( 78 - 79) = 36.54206 eV 2 --> A' + e( 78 - 79) = 36.54206 eV 2 --> A'' + e( 80 - 80) = 36.54550 eV 1 --> A'' + e( 81 - 81) = 37.10533 eV 1 --> A' + e( 82 - 82) = 38.34131 eV 1 --> A' + e( 83 - 84) = 39.74205 eV 2 --> A' + e( 83 - 84) = 39.74205 eV 2 --> A'' + e( 85 - 85) = 40.84157 eV 1 --> A'' + e( 86 - 87) = 41.33511 eV 2 --> A' + e( 86 - 87) = 41.33511 eV 2 --> A'' + e( 88 - 88) = 41.35378 eV 1 --> A'' + e( 89 - 89) = 42.81766 eV 1 --> A' + e( 90 - 90) = 43.34238 eV 1 --> A' + e( 91 - 92) = 45.05504 eV 2 --> A' + e( 91 - 92) = 45.05504 eV 2 --> A'' + e( 93 - 93) = 45.59606 eV 1 --> A' + e( 94 - 95) = 46.63719 eV 2 --> A' + e( 94 - 95) = 46.63719 eV 2 --> A'' + e( 96 - 96) = 46.68800 eV 1 --> A' + e( 97 - 97) = 46.97775 eV 1 --> A' + e( 98 - 98) = 49.55977 eV 1 --> A'' + e( 99 -100) = 49.90786 eV 2 --> A' + e( 99 -100) = 49.90786 eV 2 --> A'' + e(101 -101) = 49.99298 eV 1 --> A'' + e(102 -102) = 52.63546 eV 1 --> A' + e(103 -103) = 52.73390 eV 1 --> A' + e(104 -104) = 52.84614 eV 1 --> A'' + e(105 -105) = 53.12021 eV 1 --> A' + e(106 -106) = 53.41760 eV 1 --> A'' + e(107 -108) = 53.86538 eV 2 --> A' + e(107 -108) = 53.86538 eV 2 --> A'' + e(109 -109) = 53.87043 eV 1 --> A' + e(110 -111) = 54.08546 eV 2 --> A' + e(110 -111) = 54.08546 eV 2 --> A'' + e(112 -112) = 54.11219 eV 1 --> A'' + e(113 -114) = 54.82493 eV 2 --> A' + e(113 -114) = 54.82493 eV 2 --> A'' + e(115 -115) = 55.40042 eV 1 --> A' + e(116 -117) = 55.41984 eV 2 --> A' + e(116 -117) = 55.41984 eV 2 --> A'' + e(118 -118) = 55.56185 eV 1 --> A' + e(119 -119) = 56.33564 eV 1 --> A' + e(120 -120) = 57.66056 eV 1 --> A'' + e(121 -122) = 57.76059 eV 2 --> A' + e(121 -122) = 57.76059 eV 2 --> A'' + e(123 -123) = 58.07717 eV 1 --> A'' + e(124 -125) = 58.10144 eV 2 --> A' + e(124 -125) = 58.10144 eV 2 --> A'' + e(126 -126) = 58.43898 eV 1 --> A' + e(127 -127) = 58.48134 eV 1 --> A' + e(128 -128) = 58.50314 eV 1 --> A' + e(129 -129) = 59.15343 eV 1 --> A' + e(130 -131) = 60.58382 eV 2 --> A' + e(130 -131) = 60.58382 eV 2 --> A'' + e(132 -132) = 61.64288 eV 1 --> A' + e(133 -134) = 63.09736 eV 2 --> A' + e(133 -134) = 63.09736 eV 2 --> A'' + e(135 -136) = 63.49117 eV 2 --> A' + e(135 -136) = 63.49117 eV 2 --> A'' + e(137 -137) = 63.82225 eV 1 --> A'' + e(138 -138) = 64.00160 eV 1 --> A' + e(139 -140) = 65.39683 eV 2 --> A' + e(139 -140) = 65.39683 eV 2 --> A'' + e(141 -141) = 65.43277 eV 1 --> A' + e(142 -142) = 66.90264 eV 1 --> A' + e(143 -144) = 67.41753 eV 2 --> A' + e(143 -144) = 67.41753 eV 2 --> A'' + e(145 -147) = 67.45395 eV 3 --> A' + e(145 -147) = 67.45395 eV 3 --> 2 A'' + e(148 -148) = 68.16232 eV 1 --> A'' + e(149 -149) = 68.40145 eV 1 --> A'' + e(150 -151) = 68.42161 eV 2 --> A' + e(150 -151) = 68.42161 eV 2 --> A'' + e(152 -153) = 69.20199 eV 2 --> A' + e(152 -153) = 69.20199 eV 2 --> A'' + e(154 -154) = 70.95278 eV 1 --> A' + e(155 -156) = 70.99183 eV 2 --> A' + e(155 -156) = 70.99183 eV 2 --> A'' + e(157 -157) = 71.02425 eV 1 --> A'' + e(158 -159) = 71.65797 eV 2 --> A' + e(158 -159) = 71.65797 eV 2 --> A'' + e(160 -160) = 71.74278 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12917, 0.49167, 0.12917 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.61005 eV 1 --> A' + e( 2 - 2) = -5.60641 eV 1 --> A' + e( 3 - 3) = -5.45678 eV 1 --> A' + e( 4 - 5) = -3.35108 eV 2 --> A' + e( 4 - 5) = -3.35108 eV 2 --> A'' + e( 6 - 6) = -1.33800 eV 1 --> A' + e( 7 - 8) = -0.15369 eV 2 --> A' + e( 7 - 8) = -0.15369 eV 2 --> A'' + e( 9 - 10) = 1.89780 eV 2 --> A' + e( 9 - 10) = 1.89780 eV 2 --> A'' + e( 11 - 11) = 2.85200 eV 1 --> A' + e( 12 - 12) = 4.25634 eV 1 --> A' + e( 13 - 14) = 4.68952 eV 2 --> A' + e( 13 - 14) = 4.68952 eV 2 --> A'' + e( 15 - 16) = 5.02030 eV 2 --> A' + e( 15 - 16) = 5.02030 eV 2 --> A'' + e( 17 - 18) = 5.96081 eV 2 --> A' + e( 17 - 18) = 5.96081 eV 2 --> A'' + e( 19 - 20) = 6.86868 eV 2 --> A' + e( 19 - 20) = 6.86868 eV 2 --> A'' + e( 21 - 21) = 6.88535 eV 1 --> A' + e( 22 - 22) = 6.93648 eV 1 --> A' + e( 23 - 23) = 7.04395 eV 1 --> A' + e( 24 - 24) = 7.90502 eV 1 --> A' + e( 25 - 25) = 9.04412 eV 1 --> A'' + e( 26 - 27) = 9.17181 eV 2 --> A' + e( 26 - 27) = 9.17181 eV 2 --> A'' + e( 28 - 28) = 9.37330 eV 1 --> A'' + e( 29 - 29) = 9.50667 eV 1 --> A'' + e( 30 - 30) = 9.73353 eV 1 --> A' + e( 31 - 31) = 9.95497 eV 1 --> A' + e( 32 - 32) = 11.68386 eV 1 --> A'' + e( 33 - 33) = 18.92790 eV 1 --> A' + e( 34 - 34) = 18.97398 eV 1 --> A' + e( 35 - 35) = 20.13583 eV 1 --> A' + e( 36 - 36) = 21.52877 eV 1 --> A'' + e( 37 - 38) = 21.79891 eV 2 --> A' + e( 37 - 38) = 21.79891 eV 2 --> A'' + e( 39 - 39) = 22.08297 eV 1 --> A' + e( 40 - 41) = 22.56673 eV 2 --> A' + e( 40 - 41) = 22.56673 eV 2 --> A'' + e( 42 - 43) = 22.91962 eV 2 --> A' + e( 42 - 43) = 22.91962 eV 2 --> A'' + e( 44 - 44) = 23.42071 eV 1 --> A' + e( 45 - 46) = 23.78739 eV 2 --> A' + e( 45 - 46) = 23.78739 eV 2 --> A'' + e( 47 - 47) = 24.37697 eV 1 --> A' + e( 48 - 48) = 24.45470 eV 1 --> A' + e( 49 - 49) = 24.46097 eV 1 --> A'' + e( 50 - 50) = 24.66046 eV 1 --> A' + e( 51 - 51) = 24.69309 eV 1 --> A'' + e( 52 - 52) = 24.74207 eV 1 --> A' + e( 53 - 54) = 25.41280 eV 2 --> A' + e( 53 - 54) = 25.41280 eV 2 --> A'' + e( 55 - 55) = 25.68280 eV 1 --> A'' + e( 56 - 57) = 26.76777 eV 2 --> A' + e( 56 - 57) = 26.76777 eV 2 --> A'' + e( 58 - 59) = 27.06125 eV 2 --> A' + e( 58 - 59) = 27.06125 eV 2 --> A'' + e( 60 - 60) = 27.07432 eV 1 --> A' + e( 61 - 62) = 27.11961 eV 2 --> A' + e( 61 - 62) = 27.11961 eV 2 --> A'' + e( 63 - 63) = 27.63407 eV 1 --> A' + e( 64 - 64) = 28.13257 eV 1 --> A' + e( 65 - 65) = 30.22867 eV 1 --> A' + e( 66 - 67) = 32.23026 eV 2 --> A' + e( 66 - 67) = 32.23026 eV 2 --> A'' + e( 68 - 68) = 33.57392 eV 1 --> A'' + e( 69 - 70) = 33.72993 eV 2 --> A' + e( 69 - 70) = 33.72993 eV 2 --> A'' + e( 71 - 71) = 34.02791 eV 1 --> A' + e( 72 - 72) = 34.12485 eV 1 --> A' + e( 73 - 73) = 34.50181 eV 1 --> A' + e( 74 - 74) = 35.22884 eV 1 --> A' + e( 75 - 76) = 35.28806 eV 2 --> A' + e( 75 - 76) = 35.28806 eV 2 --> A'' + e( 77 - 77) = 35.31934 eV 1 --> A' + e( 78 - 78) = 36.44820 eV 1 --> A'' + e( 79 - 80) = 36.50083 eV 2 --> A' + e( 79 - 80) = 36.50083 eV 2 --> A'' + e( 81 - 81) = 37.13864 eV 1 --> A' + e( 82 - 82) = 38.35331 eV 1 --> A' + e( 83 - 84) = 39.64263 eV 2 --> A' + e( 83 - 84) = 39.64263 eV 2 --> A'' + e( 85 - 85) = 41.03692 eV 1 --> A'' + e( 86 - 86) = 41.29199 eV 1 --> A'' + e( 87 - 88) = 41.40390 eV 2 --> A' + e( 87 - 88) = 41.40390 eV 2 --> A'' + e( 89 - 89) = 43.05315 eV 1 --> A' + e( 90 - 90) = 43.31756 eV 1 --> A' + e( 91 - 92) = 45.08588 eV 2 --> A' + e( 91 - 92) = 45.08588 eV 2 --> A'' + e( 93 - 93) = 45.93918 eV 1 --> A' + e( 94 - 94) = 46.49171 eV 1 --> A' + e( 95 - 96) = 46.69068 eV 2 --> A' + e( 95 - 96) = 46.69068 eV 2 --> A'' + e( 97 - 97) = 46.98320 eV 1 --> A' + e( 98 - 98) = 49.50334 eV 1 --> A'' + e( 99 - 99) = 49.72452 eV 1 --> A'' + e(100 -101) = 49.83194 eV 2 --> A' + e(100 -101) = 49.83194 eV 2 --> A'' + e(102 -102) = 52.51278 eV 1 --> A' + e(103 -103) = 52.69432 eV 1 --> A' + e(104 -104) = 52.89949 eV 1 --> A' + e(105 -105) = 53.05247 eV 1 --> A'' + e(106 -106) = 53.34089 eV 1 --> A'' + e(107 -107) = 53.82407 eV 1 --> A' + e(108 -109) = 53.91838 eV 2 --> A' + e(108 -109) = 53.91838 eV 2 --> A'' + e(110 -110) = 54.18000 eV 1 --> A'' + e(111 -112) = 54.22330 eV 2 --> A' + e(111 -112) = 54.22330 eV 2 --> A'' + e(113 -114) = 54.76064 eV 2 --> A' + e(113 -114) = 54.76064 eV 2 --> A'' + e(115 -115) = 55.34621 eV 1 --> A' + e(116 -116) = 55.44456 eV 1 --> A' + e(117 -118) = 55.51295 eV 2 --> A' + e(117 -118) = 55.51295 eV 2 --> A'' + e(119 -119) = 56.28751 eV 1 --> A' + e(120 -120) = 57.62554 eV 1 --> A'' + e(121 -122) = 57.69247 eV 2 --> A' + e(121 -122) = 57.69247 eV 2 --> A'' + e(123 -124) = 58.17932 eV 2 --> A' + e(123 -124) = 58.17932 eV 2 --> A'' + e(125 -125) = 58.29993 eV 1 --> A'' + e(126 -126) = 58.50205 eV 1 --> A' + e(127 -127) = 58.54100 eV 1 --> A' + e(128 -128) = 58.55163 eV 1 --> A' + e(129 -129) = 58.87831 eV 1 --> A' + e(130 -131) = 60.48475 eV 2 --> A' + e(130 -131) = 60.48475 eV 2 --> A'' + e(132 -132) = 61.86252 eV 1 --> A' + e(133 -134) = 63.02708 eV 2 --> A' + e(133 -134) = 63.02708 eV 2 --> A'' + e(135 -136) = 63.55279 eV 2 --> A' + e(135 -136) = 63.55279 eV 2 --> A'' + e(137 -137) = 63.89303 eV 1 --> A'' + e(138 -138) = 64.32957 eV 1 --> A' + e(139 -139) = 65.04795 eV 1 --> A' + e(140 -141) = 65.26445 eV 2 --> A' + e(140 -141) = 65.26445 eV 2 --> A'' + e(142 -142) = 66.99402 eV 1 --> A' + e(143 -144) = 67.49429 eV 2 --> A' + e(143 -144) = 67.49429 eV 2 --> A'' + e(145 -146) = 67.58471 eV 2 --> A' + e(145 -146) = 67.58471 eV 2 --> A'' + e(147 -147) = 67.61603 eV 1 --> A'' + e(148 -148) = 68.09575 eV 1 --> A'' + e(149 -149) = 68.31562 eV 1 --> A'' + e(150 -151) = 68.38274 eV 2 --> A' + e(150 -151) = 68.38274 eV 2 --> A'' + e(152 -153) = 69.11973 eV 2 --> A' + e(152 -153) = 69.11973 eV 2 --> A'' + e(154 -154) = 70.89609 eV 1 --> A' + e(155 -155) = 70.90716 eV 1 --> A'' + e(156 -157) = 70.94481 eV 2 --> A' + e(156 -157) = 70.94481 eV 2 --> A'' + e(158 -159) = 71.68871 eV 2 --> A' + e(158 -159) = 71.68871 eV 2 --> A'' + e(160 -160) = 71.74766 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12500, 0.50000, 0.12500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.55514 eV 1 --> A' + e( 2 - 3) = -5.55102 eV 2 --> 2 A' + e( 4 - 5) = -3.37049 eV 2 --> A' + e( 4 - 5) = -3.37049 eV 2 --> A'' + e( 6 - 6) = -1.41282 eV 1 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A'' + e( 9 - 10) = 1.91671 eV 2 --> A' + e( 9 - 10) = 1.91671 eV 2 --> A'' + e( 11 - 11) = 2.91280 eV 1 --> A' + e( 12 - 12) = 4.27984 eV 1 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A'' + e( 15 - 16) = 4.97149 eV 2 --> A' + e( 15 - 16) = 4.97149 eV 2 --> A'' + e( 17 - 18) = 5.93916 eV 2 --> A' + e( 17 - 18) = 5.93916 eV 2 --> A'' + e( 19 - 20) = 6.80171 eV 2 --> A' + e( 19 - 20) = 6.80171 eV 2 --> A'' + e( 21 - 21) = 6.86956 eV 1 --> A' + e( 22 - 23) = 7.05091 eV 2 --> 2 A' + e( 24 - 24) = 7.81775 eV 1 --> A' + e( 25 - 25) = 9.08402 eV 1 --> A'' + e( 26 - 27) = 9.23422 eV 2 --> A' + e( 26 - 27) = 9.23422 eV 2 --> A'' + e( 28 - 29) = 9.42870 eV 2 --> 2 A'' + e( 30 - 31) = 9.83054 eV 2 --> 2 A' + e( 32 - 32) = 11.64543 eV 1 --> A'' + e( 33 - 34) = 18.89612 eV 2 --> 2 A' + e( 35 - 35) = 20.17490 eV 1 --> A' + e( 36 - 36) = 21.58366 eV 1 --> A'' + e( 37 - 38) = 21.87288 eV 2 --> A' + e( 37 - 38) = 21.87288 eV 2 --> A'' + e( 39 - 39) = 22.07785 eV 1 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A'' + e( 42 - 43) = 22.83756 eV 2 --> A' + e( 42 - 43) = 22.83756 eV 2 --> A'' + e( 44 - 44) = 23.49480 eV 1 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A'' + e( 47 - 48) = 24.47419 eV 2 --> 2 A' + e( 49 - 50) = 24.60456 eV 2 --> 2 A'' + e( 51 - 52) = 24.61388 eV 2 --> 2 A' + e( 53 - 54) = 25.49722 eV 2 --> A' + e( 53 - 54) = 25.49722 eV 2 --> A'' + e( 55 - 55) = 25.60998 eV 1 --> A'' + e( 56 - 57) = 26.77916 eV 2 --> A' + e( 56 - 57) = 26.77916 eV 2 --> A'' + e( 58 - 59) = 26.94940 eV 2 --> A' + e( 58 - 59) = 26.94940 eV 2 --> A'' + e( 60 - 61) = 27.06377 eV 2 --> A' + e( 60 - 61) = 27.06377 eV 2 --> A'' + e( 62 - 62) = 27.06944 eV 1 --> A' + e( 63 - 63) = 27.65803 eV 1 --> A' + e( 64 - 64) = 28.10214 eV 1 --> A' + e( 65 - 65) = 30.25506 eV 1 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A'' + e( 68 - 68) = 33.57095 eV 1 --> A'' + e( 69 - 70) = 33.69061 eV 2 --> A' + e( 69 - 70) = 33.69061 eV 2 --> A'' + e( 71 - 72) = 34.04575 eV 2 --> 2 A' + e( 73 - 73) = 34.49338 eV 1 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A'' + e( 76 - 77) = 35.29330 eV 2 --> 2 A' + e( 78 - 78) = 36.35788 eV 1 --> A'' + e( 79 - 80) = 36.45912 eV 2 --> A' + e( 79 - 80) = 36.45912 eV 2 --> A'' + e( 81 - 81) = 37.17386 eV 1 --> A' + e( 82 - 82) = 38.36311 eV 1 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A'' + e( 85 - 86) = 41.23265 eV 2 --> 2 A'' + e( 87 - 88) = 41.47390 eV 2 --> A' + e( 87 - 88) = 41.47390 eV 2 --> A'' + e( 89 - 90) = 43.29295 eV 2 --> 2 A' + e( 91 - 92) = 45.11429 eV 2 --> A' + e( 91 - 92) = 45.11429 eV 2 --> A'' + e( 93 - 93) = 46.22897 eV 1 --> A' + e( 94 - 94) = 46.35249 eV 1 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A'' + e( 97 - 97) = 46.96912 eV 1 --> A' + e( 98 - 99) = 49.44991 eV 2 --> 2 A'' + e(100 -101) = 49.78722 eV 2 --> A' + e(100 -101) = 49.78722 eV 2 --> A'' + e(102 -102) = 52.40902 eV 1 --> A' + e(103 -104) = 52.65517 eV 2 --> 2 A' + e(105 -106) = 53.26772 eV 2 --> 2 A'' + e(107 -107) = 53.77641 eV 1 --> A' + e(108 -109) = 53.96890 eV 2 --> A' + e(108 -109) = 53.96890 eV 2 --> A'' + e(110 -110) = 54.23478 eV 1 --> A'' + e(111 -112) = 54.28412 eV 2 --> A' + e(111 -112) = 54.28412 eV 2 --> A'' + e(113 -114) = 54.77801 eV 2 --> A' + e(113 -114) = 54.77801 eV 2 --> A'' + e(115 -116) = 55.32655 eV 2 --> 2 A' + e(117 -118) = 55.60143 eV 2 --> A' + e(117 -118) = 55.60143 eV 2 --> A'' + e(119 -119) = 56.24597 eV 1 --> A' + e(120 -120) = 57.57455 eV 1 --> A'' + e(121 -122) = 57.61239 eV 2 --> A' + e(121 -122) = 57.61239 eV 2 --> A'' + e(123 -124) = 58.26261 eV 2 --> A' + e(123 -124) = 58.26261 eV 2 --> A'' + e(125 -125) = 58.53031 eV 1 --> A'' + e(126 -126) = 58.53329 eV 1 --> A' + e(127 -128) = 58.60073 eV 2 --> 2 A' + e(129 -129) = 58.63380 eV 1 --> A' + e(130 -131) = 60.38405 eV 2 --> A' + e(130 -131) = 60.38405 eV 2 --> A'' + e(132 -132) = 62.08587 eV 1 --> A' + e(133 -134) = 62.95023 eV 2 --> A' + e(133 -134) = 62.95023 eV 2 --> A'' + e(135 -136) = 63.61658 eV 2 --> A' + e(135 -136) = 63.61658 eV 2 --> A'' + e(137 -137) = 63.97409 eV 1 --> A'' + e(138 -139) = 64.65855 eV 2 --> 2 A' + e(140 -141) = 65.13248 eV 2 --> A' + e(140 -141) = 65.13248 eV 2 --> A'' + e(142 -142) = 67.09316 eV 1 --> A' + e(143 -144) = 67.52134 eV 2 --> A' + e(143 -144) = 67.52134 eV 2 --> A'' + e(145 -146) = 67.71316 eV 2 --> A' + e(145 -146) = 67.71316 eV 2 --> A'' + e(147 -148) = 67.78395 eV 2 --> 2 A'' + e(149 -150) = 68.39042 eV 2 --> A' + e(149 -150) = 68.39042 eV 2 --> A'' + e(151 -151) = 68.45336 eV 1 --> A'' + e(152 -153) = 69.03581 eV 2 --> A' + e(152 -153) = 69.03581 eV 2 --> A'' + e(154 -154) = 70.79286 eV 1 --> A'' + e(155 -155) = 70.84317 eV 1 --> A' + e(156 -157) = 70.88406 eV 2 --> A' + e(156 -157) = 70.88406 eV 2 --> A'' + e(158 -159) = 71.62306 eV 2 --> A' + e(158 -159) = 71.62306 eV 2 --> A'' + e(160 -160) = 71.85490 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12917, 0.50000, 0.12083 ) + + point group C_1 (1) + there are 1 classes + the character table: + + E +A 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55482 eV 1 --> A + e( 2 - 3) = -5.55071 eV 2 --> 2 A + e( 4 - 4) = -3.44048 eV 1 --> A + e( 5 - 5) = -3.29982 eV 1 --> A + e( 6 - 6) = -1.41252 eV 1 --> A + e( 7 - 8) = -0.10732 eV 2 --> 2 A + e( 9 - 10) = 1.91908 eV 2 --> 2 A + e( 11 - 11) = 2.91288 eV 1 --> A + e( 12 - 12) = 4.28009 eV 1 --> A + e( 13 - 13) = 4.63465 eV 1 --> A + e( 14 - 14) = 4.76546 eV 1 --> A + e( 15 - 16) = 4.97051 eV 2 --> 2 A + e( 17 - 17) = 5.88115 eV 1 --> A + e( 18 - 18) = 5.99790 eV 1 --> A + e( 19 - 20) = 6.80423 eV 2 --> 2 A + e( 21 - 21) = 6.86958 eV 1 --> A + e( 22 - 23) = 7.05098 eV 2 --> 2 A + e( 24 - 24) = 7.81784 eV 1 --> A + e( 25 - 25) = 9.08243 eV 1 --> A + e( 26 - 26) = 9.19004 eV 1 --> A + e( 27 - 27) = 9.27934 eV 1 --> A + e( 28 - 29) = 9.42245 eV 2 --> 2 A + e( 30 - 31) = 9.83533 eV 2 --> 2 A + e( 32 - 32) = 11.64393 eV 1 --> A + e( 33 - 34) = 18.89763 eV 2 --> 2 A + e( 35 - 35) = 20.17701 eV 1 --> A + e( 36 - 36) = 21.58029 eV 1 --> A + e( 37 - 37) = 21.80368 eV 1 --> A + e( 38 - 38) = 21.94578 eV 1 --> A + e( 39 - 39) = 22.07966 eV 1 --> A + e( 40 - 41) = 22.62573 eV 2 --> 2 A + e( 42 - 42) = 22.80635 eV 1 --> A + e( 43 - 43) = 22.87087 eV 1 --> A + e( 44 - 44) = 23.49808 eV 1 --> A + e( 45 - 46) = 23.80397 eV 2 --> 2 A + e( 47 - 48) = 24.47332 eV 2 --> 2 A + e( 49 - 50) = 24.58392 eV 2 --> 2 A + e( 51 - 52) = 24.63532 eV 2 --> 2 A + e( 53 - 53) = 25.47255 eV 1 --> A + e( 54 - 54) = 25.52276 eV 1 --> A + e( 55 - 55) = 25.60776 eV 1 --> A + e( 56 - 57) = 26.77310 eV 2 --> 2 A + e( 58 - 59) = 26.95870 eV 2 --> 2 A + e( 60 - 60) = 27.00067 eV 1 --> A + e( 61 - 61) = 27.06662 eV 1 --> A + e( 62 - 62) = 27.13168 eV 1 --> A + e( 63 - 63) = 27.65864 eV 1 --> A + e( 64 - 64) = 28.09990 eV 1 --> A + e( 65 - 65) = 30.25690 eV 1 --> A + e( 66 - 67) = 32.30579 eV 2 --> 2 A + e( 68 - 68) = 33.57221 eV 1 --> A + e( 69 - 69) = 33.61314 eV 1 --> A + e( 70 - 70) = 33.76832 eV 1 --> A + e( 71 - 72) = 34.04586 eV 2 --> 2 A + e( 73 - 73) = 34.49398 eV 1 --> A + e( 74 - 74) = 35.21479 eV 1 --> A + e( 75 - 76) = 35.29298 eV 2 --> 2 A + e( 77 - 77) = 35.29486 eV 1 --> A + e( 78 - 78) = 36.35820 eV 1 --> A + e( 79 - 80) = 36.45931 eV 2 --> 2 A + e( 81 - 81) = 37.17625 eV 1 --> A + e( 82 - 82) = 38.36506 eV 1 --> A + e( 83 - 83) = 39.53376 eV 1 --> A + e( 84 - 84) = 39.55871 eV 1 --> A + e( 85 - 86) = 41.22590 eV 2 --> 2 A + e( 87 - 88) = 41.47128 eV 2 --> 2 A + e( 89 - 90) = 43.30128 eV 2 --> 2 A + e( 91 - 92) = 45.11858 eV 2 --> 2 A + e( 93 - 93) = 46.22952 eV 1 --> A + e( 94 - 94) = 46.35290 eV 1 --> A + e( 95 - 95) = 46.68563 eV 1 --> A + e( 96 - 96) = 46.73536 eV 1 --> A + e( 97 - 97) = 46.96832 eV 1 --> A + e( 98 - 99) = 49.44343 eV 2 --> 2 A + e(100 -100) = 49.68253 eV 1 --> A + e(101 -101) = 49.89180 eV 1 --> A + e(102 -102) = 52.40914 eV 1 --> A + e(103 -104) = 52.66235 eV 2 --> 2 A + e(105 -106) = 53.26809 eV 2 --> 2 A + e(107 -107) = 53.77579 eV 1 --> A + e(108 -109) = 53.96754 eV 2 --> 2 A + e(110 -110) = 54.21578 eV 1 --> A + e(111 -111) = 54.23587 eV 1 --> A + e(112 -112) = 54.35237 eV 1 --> A + e(113 -113) = 54.74072 eV 1 --> A + e(114 -114) = 54.81913 eV 1 --> A + e(115 -116) = 55.32617 eV 2 --> 2 A + e(117 -118) = 55.60010 eV 2 --> 2 A + e(119 -119) = 56.24431 eV 1 --> A + e(120 -120) = 57.57535 eV 1 --> A + e(121 -121) = 57.60726 eV 1 --> A + e(122 -122) = 57.62833 eV 1 --> A + e(123 -124) = 58.26331 eV 2 --> 2 A + e(125 -125) = 58.52568 eV 1 --> A + e(126 -126) = 58.53416 eV 1 --> A + e(127 -128) = 58.60040 eV 2 --> 2 A + e(129 -129) = 58.63179 eV 1 --> A + e(130 -131) = 60.38144 eV 2 --> 2 A + e(132 -132) = 62.09147 eV 1 --> A + e(133 -134) = 62.95654 eV 2 --> 2 A + e(135 -135) = 63.38806 eV 1 --> A + e(136 -136) = 63.84345 eV 1 --> A + e(137 -137) = 63.97742 eV 1 --> A + e(138 -139) = 64.65900 eV 2 --> 2 A + e(140 -141) = 65.13563 eV 2 --> 2 A + e(142 -142) = 67.09130 eV 1 --> A + e(143 -144) = 67.52047 eV 2 --> 2 A + e(145 -145) = 67.69928 eV 1 --> A + e(146 -146) = 67.73050 eV 1 --> A + e(147 -148) = 67.78502 eV 2 --> 2 A + e(149 -150) = 68.39156 eV 2 --> 2 A + e(151 -151) = 68.45196 eV 1 --> A + e(152 -152) = 69.02817 eV 1 --> A + e(153 -153) = 69.03831 eV 1 --> A + e(154 -154) = 70.79529 eV 1 --> A + e(155 -155) = 70.84068 eV 1 --> A + e(156 -156) = 70.85830 eV 1 --> A + e(157 -157) = 70.90754 eV 1 --> A + e(158 -159) = 71.62353 eV 2 --> 2 A + e(160 -160) = 71.65606 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13333, 0.50000, 0.11667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55388 eV 1 --> A + e( 2 - 3) = -5.54978 eV 2 --> 2 A + e( 4 - 4) = -3.51034 eV 1 --> A + e( 5 - 5) = -3.22878 eV 1 --> A + e( 6 - 6) = -1.41164 eV 1 --> A + e( 7 - 8) = -0.11334 eV 2 --> 2 A + e( 9 - 10) = 1.92591 eV 2 --> 2 A + e( 11 - 11) = 2.91314 eV 1 --> A + e( 12 - 12) = 4.28086 eV 1 --> A + e( 13 - 13) = 4.56991 eV 1 --> A + e( 14 - 14) = 4.83166 eV 1 --> A + e( 15 - 16) = 4.96623 eV 2 --> 2 A + e( 17 - 17) = 5.82363 eV 1 --> A + e( 18 - 18) = 6.05704 eV 1 --> A + e( 19 - 20) = 6.80990 eV 2 --> 2 A + e( 21 - 21) = 6.86964 eV 1 --> A + e( 22 - 23) = 7.05118 eV 2 --> 2 A + e( 24 - 24) = 7.81808 eV 1 --> A + e( 25 - 25) = 9.07768 eV 1 --> A + e( 26 - 26) = 9.14495 eV 1 --> A + e( 27 - 27) = 9.32421 eV 1 --> A + e( 28 - 29) = 9.40454 eV 2 --> 2 A + e( 30 - 31) = 9.84890 eV 2 --> 2 A + e( 32 - 32) = 11.63945 eV 1 --> A + e( 33 - 34) = 18.90216 eV 2 --> 2 A + e( 35 - 35) = 20.18335 eV 1 --> A + e( 36 - 36) = 21.57027 eV 1 --> A + e( 37 - 37) = 21.73297 eV 1 --> A + e( 38 - 38) = 22.01805 eV 1 --> A + e( 39 - 39) = 22.08508 eV 1 --> A + e( 40 - 41) = 22.62004 eV 2 --> 2 A + e( 42 - 42) = 22.77341 eV 1 --> A + e( 43 - 43) = 22.90282 eV 1 --> A + e( 44 - 44) = 23.50783 eV 1 --> A + e( 45 - 46) = 23.80906 eV 2 --> 2 A + e( 47 - 48) = 24.46992 eV 2 --> 2 A + e( 49 - 50) = 24.56157 eV 2 --> 2 A + e( 51 - 52) = 24.66085 eV 2 --> 2 A + e( 53 - 53) = 25.44851 eV 1 --> A + e( 54 - 54) = 25.54890 eV 1 --> A + e( 55 - 55) = 25.60114 eV 1 --> A + e( 56 - 57) = 26.75385 eV 2 --> 2 A + e( 58 - 58) = 26.93395 eV 1 --> A + e( 59 - 60) = 26.98025 eV 2 --> 2 A + e( 61 - 61) = 27.05817 eV 1 --> A + e( 62 - 62) = 27.19669 eV 1 --> A + e( 63 - 63) = 27.66046 eV 1 --> A + e( 64 - 64) = 28.09319 eV 1 --> A + e( 65 - 65) = 30.26241 eV 1 --> A + e( 66 - 67) = 32.30242 eV 2 --> 2 A + e( 68 - 68) = 33.53218 eV 1 --> A + e( 69 - 69) = 33.57599 eV 1 --> A + e( 70 - 70) = 33.84362 eV 1 --> A + e( 71 - 72) = 34.04621 eV 2 --> 2 A + e( 73 - 73) = 34.49577 eV 1 --> A + e( 74 - 74) = 35.17522 eV 1 --> A + e( 75 - 76) = 35.29199 eV 2 --> 2 A + e( 77 - 77) = 35.33481 eV 1 --> A + e( 78 - 78) = 36.35914 eV 1 --> A + e( 79 - 80) = 36.45905 eV 2 --> 2 A + e( 81 - 81) = 37.18342 eV 1 --> A + e( 82 - 82) = 38.37093 eV 1 --> A + e( 83 - 83) = 39.52082 eV 1 --> A + e( 84 - 84) = 39.57114 eV 1 --> A + e( 85 - 86) = 41.20598 eV 2 --> 2 A + e( 87 - 88) = 41.46221 eV 2 --> 2 A + e( 89 - 90) = 43.32595 eV 2 --> 2 A + e( 91 - 92) = 45.12778 eV 2 --> 2 A + e( 93 - 93) = 46.23118 eV 1 --> A + e( 94 - 94) = 46.35412 eV 1 --> A + e( 95 - 95) = 46.66161 eV 1 --> A + e( 96 - 96) = 46.76061 eV 1 --> A + e( 97 - 97) = 46.96590 eV 1 --> A + e( 98 - 99) = 49.42420 eV 2 --> 2 A + e(100 -100) = 49.57734 eV 1 --> A + e(101 -101) = 49.99558 eV 1 --> A + e(102 -102) = 52.40951 eV 1 --> A + e(103 -104) = 52.68371 eV 2 --> 2 A + e(105 -106) = 53.26917 eV 2 --> 2 A + e(107 -107) = 53.77394 eV 1 --> A + e(108 -109) = 53.96237 eV 2 --> 2 A + e(110 -110) = 54.14590 eV 1 --> A + e(111 -111) = 54.23914 eV 1 --> A + e(112 -112) = 54.41768 eV 1 --> A + e(113 -113) = 54.70673 eV 1 --> A + e(114 -114) = 54.86381 eV 1 --> A + e(115 -116) = 55.32506 eV 2 --> 2 A + e(117 -118) = 55.59582 eV 2 --> 2 A + e(119 -119) = 56.23931 eV 1 --> A + e(120 -120) = 57.57773 eV 1 --> A + e(121 -121) = 57.59990 eV 1 --> A + e(122 -122) = 57.64654 eV 1 --> A + e(123 -124) = 58.25976 eV 2 --> 2 A + e(125 -125) = 58.51188 eV 1 --> A + e(126 -126) = 58.53677 eV 1 --> A + e(127 -128) = 58.59940 eV 2 --> 2 A + e(129 -129) = 58.62578 eV 1 --> A + e(130 -131) = 60.37296 eV 2 --> 2 A + e(132 -132) = 62.10818 eV 1 --> A + e(133 -134) = 62.97413 eV 2 --> 2 A + e(135 -135) = 63.15678 eV 1 --> A + e(136 -136) = 63.98741 eV 1 --> A + e(137 -137) = 64.06588 eV 1 --> A + e(138 -139) = 64.66033 eV 2 --> 2 A + e(140 -141) = 65.14259 eV 2 --> 2 A + e(142 -142) = 67.08574 eV 1 --> A + e(143 -144) = 67.51473 eV 2 --> 2 A + e(145 -145) = 67.68355 eV 1 --> A + e(146 -146) = 67.74617 eV 1 --> A + e(147 -148) = 67.78822 eV 2 --> 2 A + e(149 -150) = 68.39227 eV 2 --> 2 A + e(151 -151) = 68.44777 eV 1 --> A + e(152 -152) = 69.01295 eV 1 --> A + e(153 -153) = 69.03536 eV 1 --> A + e(154 -154) = 70.80256 eV 1 --> A + e(155 -155) = 70.82631 eV 1 --> A + e(156 -156) = 70.83318 eV 1 --> A + e(157 -157) = 70.92813 eV 1 --> A + e(158 -158) = 71.45977 eV 1 --> A + e(159 -160) = 71.62245 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13750, 0.50000, 0.11250 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55231 eV 1 --> A + e( 2 - 3) = -5.54824 eV 2 --> 2 A + e( 4 - 4) = -3.57978 eV 1 --> A + e( 5 - 5) = -3.15736 eV 1 --> A + e( 6 - 6) = -1.41016 eV 1 --> A + e( 7 - 8) = -0.12322 eV 2 --> 2 A + e( 9 - 10) = 1.93725 eV 2 --> 2 A + e( 11 - 11) = 2.91358 eV 1 --> A + e( 12 - 12) = 4.28213 eV 1 --> A + e( 13 - 13) = 4.50568 eV 1 --> A + e( 14 - 14) = 4.89838 eV 1 --> A + e( 15 - 16) = 4.95982 eV 2 --> 2 A + e( 17 - 17) = 5.76690 eV 1 --> A + e( 18 - 18) = 6.11690 eV 1 --> A + e( 19 - 20) = 6.81971 eV 2 --> 2 A + e( 21 - 21) = 6.86974 eV 1 --> A + e( 22 - 23) = 7.05151 eV 2 --> 2 A + e( 24 - 24) = 7.81848 eV 1 --> A + e( 25 - 25) = 9.06978 eV 1 --> A + e( 26 - 26) = 9.10040 eV 1 --> A + e( 27 - 27) = 9.37058 eV 1 --> A + e( 28 - 29) = 9.37645 eV 2 --> 2 A + e( 30 - 31) = 9.86887 eV 2 --> 2 A + e( 32 - 32) = 11.63198 eV 1 --> A + e( 33 - 34) = 18.90955 eV 2 --> 2 A + e( 35 - 35) = 20.19390 eV 1 --> A + e( 36 - 36) = 21.55380 eV 1 --> A + e( 37 - 37) = 21.66287 eV 1 --> A + e( 38 - 38) = 22.09185 eV 1 --> A + e( 39 - 39) = 22.09411 eV 1 --> A + e( 40 - 41) = 22.61100 eV 2 --> 2 A + e( 42 - 42) = 22.74043 eV 1 --> A + e( 43 - 43) = 22.93476 eV 1 --> A + e( 44 - 44) = 23.52386 eV 1 --> A + e( 45 - 46) = 23.81787 eV 2 --> 2 A + e( 47 - 48) = 24.46159 eV 2 --> 2 A + e( 49 - 50) = 24.54410 eV 2 --> 2 A + e( 51 - 52) = 24.68614 eV 2 --> 2 A + e( 53 - 53) = 25.42526 eV 1 --> A + e( 54 - 54) = 25.57602 eV 1 --> A + e( 55 - 55) = 25.59016 eV 1 --> A + e( 56 - 57) = 26.72868 eV 2 --> 2 A + e( 58 - 58) = 26.86740 eV 1 --> A + e( 59 - 60) = 27.00995 eV 2 --> 2 A + e( 61 - 61) = 27.04414 eV 1 --> A + e( 62 - 62) = 27.26152 eV 1 --> A + e( 63 - 63) = 27.66347 eV 1 --> A + e( 64 - 64) = 28.08203 eV 1 --> A + e( 65 - 65) = 30.27158 eV 1 --> A + e( 66 - 67) = 32.29729 eV 2 --> 2 A + e( 68 - 68) = 33.44980 eV 1 --> A + e( 69 - 69) = 33.58222 eV 1 --> A + e( 70 - 70) = 33.91685 eV 1 --> A + e( 71 - 72) = 34.04680 eV 2 --> 2 A + e( 73 - 73) = 34.49876 eV 1 --> A + e( 74 - 74) = 35.13584 eV 1 --> A + e( 75 - 76) = 35.29031 eV 2 --> 2 A + e( 77 - 77) = 35.37513 eV 1 --> A + e( 78 - 78) = 36.36067 eV 1 --> A + e( 79 - 80) = 36.45877 eV 2 --> 2 A + e( 81 - 81) = 37.19536 eV 1 --> A + e( 82 - 82) = 38.38070 eV 1 --> A + e( 83 - 83) = 39.50783 eV 1 --> A + e( 84 - 84) = 39.58424 eV 1 --> A + e( 85 - 86) = 41.17369 eV 2 --> 2 A + e( 87 - 88) = 41.44751 eV 2 --> 2 A + e( 89 - 90) = 43.36601 eV 2 --> 2 A + e( 91 - 92) = 45.14299 eV 2 --> 2 A + e( 93 - 93) = 46.23393 eV 1 --> A + e( 94 - 94) = 46.35616 eV 1 --> A + e( 95 - 95) = 46.63857 eV 1 --> A + e( 96 - 96) = 46.78607 eV 1 --> A + e( 97 - 97) = 46.96187 eV 1 --> A + e( 98 - 99) = 49.39230 eV 2 --> 2 A + e(100 -100) = 49.47183 eV 1 --> A + e(101 -101) = 50.09885 eV 1 --> A + e(102 -102) = 52.41014 eV 1 --> A + e(103 -104) = 52.71867 eV 2 --> 2 A + e(105 -106) = 53.27054 eV 2 --> 2 A + e(107 -107) = 53.77086 eV 1 --> A + e(108 -109) = 53.95379 eV 2 --> 2 A + e(110 -110) = 54.07530 eV 1 --> A + e(111 -111) = 54.24460 eV 1 --> A + e(112 -112) = 54.48096 eV 1 --> A + e(113 -113) = 54.67621 eV 1 --> A + e(114 -114) = 54.91282 eV 1 --> A + e(115 -116) = 55.32317 eV 2 --> 2 A + e(117 -118) = 55.58911 eV 2 --> 2 A + e(119 -119) = 56.23100 eV 1 --> A + e(120 -120) = 57.58170 eV 1 --> A + e(121 -121) = 57.59583 eV 1 --> A + e(122 -122) = 57.66920 eV 1 --> A + e(123 -124) = 58.25388 eV 2 --> 2 A + e(125 -125) = 58.48916 eV 1 --> A + e(126 -126) = 58.54111 eV 1 --> A + e(127 -128) = 58.59721 eV 2 --> 2 A + e(129 -129) = 58.61582 eV 1 --> A + e(130 -131) = 60.35941 eV 2 --> 2 A + e(132 -132) = 62.13575 eV 1 --> A + e(133 -133) = 62.92482 eV 1 --> A + e(134 -135) = 63.00398 eV 2 --> 2 A + e(136 -136) = 64.00399 eV 1 --> A + e(137 -137) = 64.28523 eV 1 --> A + e(138 -139) = 64.66240 eV 2 --> 2 A + e(140 -141) = 65.15505 eV 2 --> 2 A + e(142 -142) = 67.07647 eV 1 --> A + e(143 -144) = 67.50522 eV 2 --> 2 A + e(145 -145) = 67.66748 eV 1 --> A + e(146 -146) = 67.76232 eV 1 --> A + e(147 -148) = 67.79334 eV 2 --> 2 A + e(149 -150) = 68.39513 eV 2 --> 2 A + e(151 -151) = 68.44080 eV 1 --> A + e(152 -152) = 68.98955 eV 1 --> A + e(153 -153) = 69.02960 eV 1 --> A + e(154 -154) = 70.78824 eV 1 --> A + e(155 -155) = 70.81468 eV 1 --> A + e(156 -156) = 70.82068 eV 1 --> A + e(157 -157) = 70.94863 eV 1 --> A + e(158 -158) = 71.26772 eV 1 --> A + e(159 -160) = 71.62088 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14167, 0.50000, 0.10833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55011 eV 1 --> A + e( 2 - 3) = -5.54600 eV 2 --> 2 A + e( 4 - 4) = -3.64880 eV 1 --> A + e( 5 - 5) = -3.08559 eV 1 --> A + e( 6 - 6) = -1.40809 eV 1 --> A + e( 7 - 8) = -0.13695 eV 2 --> 2 A + e( 9 - 10) = 1.95284 eV 2 --> 2 A + e( 11 - 11) = 2.91418 eV 1 --> A + e( 12 - 12) = 4.28392 eV 1 --> A + e( 13 - 13) = 4.44191 eV 1 --> A + e( 14 - 15) = 4.95011 eV 2 --> 2 A + e( 16 - 16) = 4.96553 eV 1 --> A + e( 17 - 17) = 5.71052 eV 1 --> A + e( 18 - 18) = 6.17707 eV 1 --> A + e( 19 - 20) = 6.83269 eV 2 --> 2 A + e( 21 - 21) = 6.86987 eV 1 --> A + e( 22 - 23) = 7.05191 eV 2 --> 2 A + e( 24 - 24) = 7.81905 eV 1 --> A + e( 25 - 25) = 9.05523 eV 1 --> A + e( 26 - 26) = 9.05874 eV 1 --> A + e( 27 - 28) = 9.34121 eV 2 --> 2 A + e( 29 - 29) = 9.41526 eV 1 --> A + e( 30 - 31) = 9.89395 eV 2 --> 2 A + e( 32 - 32) = 11.62155 eV 1 --> A + e( 33 - 34) = 18.92005 eV 2 --> 2 A + e( 35 - 35) = 20.20864 eV 1 --> A + e( 36 - 36) = 21.53120 eV 1 --> A + e( 37 - 37) = 21.59327 eV 1 --> A + e( 38 - 38) = 22.10671 eV 1 --> A + e( 39 - 39) = 22.16515 eV 1 --> A + e( 40 - 41) = 22.59813 eV 2 --> 2 A + e( 42 - 42) = 22.70698 eV 1 --> A + e( 43 - 43) = 22.96591 eV 1 --> A + e( 44 - 44) = 23.54584 eV 1 --> A + e( 45 - 46) = 23.82932 eV 2 --> 2 A + e( 47 - 48) = 24.44652 eV 2 --> 2 A + e( 49 - 50) = 24.53368 eV 2 --> 2 A + e( 51 - 52) = 24.71117 eV 2 --> 2 A + e( 53 - 53) = 25.40273 eV 1 --> A + e( 54 - 54) = 25.57491 eV 1 --> A + e( 55 - 55) = 25.60348 eV 1 --> A + e( 56 - 57) = 26.70043 eV 2 --> 2 A + e( 58 - 58) = 26.79987 eV 1 --> A + e( 59 - 59) = 27.02460 eV 1 --> A + e( 60 - 61) = 27.04360 eV 2 --> 2 A + e( 62 - 62) = 27.32499 eV 1 --> A + e( 63 - 63) = 27.66762 eV 1 --> A + e( 64 - 64) = 28.06646 eV 1 --> A + e( 65 - 65) = 30.28437 eV 1 --> A + e( 66 - 67) = 32.28949 eV 2 --> 2 A + e( 68 - 68) = 33.36566 eV 1 --> A + e( 69 - 69) = 33.59085 eV 1 --> A + e( 70 - 70) = 33.98791 eV 1 --> A + e( 71 - 72) = 34.04663 eV 2 --> 2 A + e( 73 - 73) = 34.50293 eV 1 --> A + e( 74 - 74) = 35.09660 eV 1 --> A + e( 75 - 76) = 35.28823 eV 2 --> 2 A + e( 77 - 77) = 35.41525 eV 1 --> A + e( 78 - 78) = 36.36276 eV 1 --> A + e( 79 - 80) = 36.45815 eV 2 --> 2 A + e( 81 - 81) = 37.21208 eV 1 --> A + e( 82 - 82) = 38.39438 eV 1 --> A + e( 83 - 83) = 39.49460 eV 1 --> A + e( 84 - 84) = 39.59637 eV 1 --> A + e( 85 - 86) = 41.13098 eV 2 --> 2 A + e( 87 - 88) = 41.42681 eV 2 --> 2 A + e( 89 - 90) = 43.42021 eV 2 --> 2 A + e( 91 - 92) = 45.16397 eV 2 --> 2 A + e( 93 - 93) = 46.23779 eV 1 --> A + e( 94 - 94) = 46.35902 eV 1 --> A + e( 95 - 95) = 46.61593 eV 1 --> A + e( 96 - 96) = 46.81142 eV 1 --> A + e( 97 - 97) = 46.95624 eV 1 --> A + e( 98 - 99) = 49.34942 eV 2 --> 2 A + e(100 -100) = 49.36607 eV 1 --> A + e(101 -101) = 50.20138 eV 1 --> A + e(102 -102) = 52.41102 eV 1 --> A + e(103 -104) = 52.76666 eV 2 --> 2 A + e(105 -106) = 53.27418 eV 2 --> 2 A + e(107 -107) = 53.76657 eV 1 --> A + e(108 -109) = 53.94155 eV 2 --> 2 A + e(110 -110) = 54.00439 eV 1 --> A + e(111 -111) = 54.25223 eV 1 --> A + e(112 -112) = 54.54151 eV 1 --> A + e(113 -113) = 54.64908 eV 1 --> A + e(114 -114) = 54.96477 eV 1 --> A + e(115 -116) = 55.32101 eV 2 --> 2 A + e(117 -118) = 55.57963 eV 2 --> 2 A + e(119 -119) = 56.21937 eV 1 --> A + e(120 -120) = 57.58724 eV 1 --> A + e(121 -121) = 57.59488 eV 1 --> A + e(122 -122) = 57.69532 eV 1 --> A + e(123 -124) = 58.24559 eV 2 --> 2 A + e(125 -125) = 58.45796 eV 1 --> A + e(126 -126) = 58.54718 eV 1 --> A + e(127 -128) = 58.59490 eV 2 --> 2 A + e(129 -129) = 58.60199 eV 1 --> A + e(130 -131) = 60.34065 eV 2 --> 2 A + e(132 -132) = 62.17374 eV 1 --> A + e(133 -133) = 62.68947 eV 1 --> A + e(134 -135) = 63.04380 eV 2 --> 2 A + e(136 -136) = 64.02708 eV 1 --> A + e(137 -137) = 64.49918 eV 1 --> A + e(138 -139) = 64.66493 eV 2 --> 2 A + e(140 -141) = 65.17118 eV 2 --> 2 A + e(142 -142) = 67.06351 eV 1 --> A + e(143 -144) = 67.49199 eV 2 --> 2 A + e(145 -145) = 67.65049 eV 1 --> A + e(146 -146) = 67.77880 eV 1 --> A + e(147 -148) = 67.80124 eV 2 --> 2 A + e(149 -150) = 68.39701 eV 2 --> 2 A + e(151 -151) = 68.43106 eV 1 --> A + e(152 -152) = 68.95581 eV 1 --> A + e(153 -153) = 69.02148 eV 1 --> A + e(154 -154) = 70.74328 eV 1 --> A + e(155 -155) = 70.80316 eV 1 --> A + e(156 -156) = 70.83160 eV 1 --> A + e(157 -157) = 70.96851 eV 1 --> A + e(158 -158) = 71.07836 eV 1 --> A + e(159 -160) = 71.61793 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14583, 0.50000, 0.10417 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.54742 eV 1 --> A + e( 2 - 3) = -5.54322 eV 2 --> 2 A + e( 4 - 4) = -3.71739 eV 1 --> A + e( 5 - 5) = -3.01346 eV 1 --> A + e( 6 - 6) = -1.40542 eV 1 --> A + e( 7 - 8) = -0.15428 eV 2 --> 2 A + e( 9 - 10) = 1.97254 eV 2 --> 2 A + e( 11 - 11) = 2.91505 eV 1 --> A + e( 12 - 12) = 4.28655 eV 1 --> A + e( 13 - 13) = 4.37864 eV 1 --> A + e( 14 - 15) = 4.93788 eV 2 --> 2 A + e( 16 - 16) = 5.03316 eV 1 --> A + e( 17 - 17) = 5.65474 eV 1 --> A + e( 18 - 18) = 6.23773 eV 1 --> A + e( 19 - 20) = 6.84915 eV 2 --> 2 A + e( 21 - 21) = 6.87004 eV 1 --> A + e( 22 - 23) = 7.05267 eV 2 --> 2 A + e( 24 - 24) = 7.81974 eV 1 --> A + e( 25 - 25) = 9.01004 eV 1 --> A + e( 26 - 26) = 9.04559 eV 1 --> A + e( 27 - 28) = 9.30033 eV 2 --> 2 A + e( 29 - 29) = 9.45982 eV 1 --> A + e( 30 - 31) = 9.92173 eV 2 --> 2 A + e( 32 - 32) = 11.60784 eV 1 --> A + e( 33 - 34) = 18.93316 eV 2 --> 2 A + e( 35 - 35) = 20.22757 eV 1 --> A + e( 36 - 36) = 21.50229 eV 1 --> A + e( 37 - 37) = 21.52423 eV 1 --> A + e( 38 - 38) = 22.12237 eV 1 --> A + e( 39 - 39) = 22.23895 eV 1 --> A + e( 40 - 41) = 22.58203 eV 2 --> 2 A + e( 42 - 42) = 22.67331 eV 1 --> A + e( 43 - 43) = 22.99661 eV 1 --> A + e( 44 - 44) = 23.57283 eV 1 --> A + e( 45 - 46) = 23.84354 eV 2 --> 2 A + e( 47 - 48) = 24.42420 eV 2 --> 2 A + e( 49 - 50) = 24.53121 eV 2 --> 2 A + e( 51 - 52) = 24.73596 eV 2 --> 2 A + e( 53 - 53) = 25.38098 eV 1 --> A + e( 54 - 54) = 25.55551 eV 1 --> A + e( 55 - 55) = 25.63158 eV 1 --> A + e( 56 - 57) = 26.67123 eV 2 --> 2 A + e( 58 - 58) = 26.73203 eV 1 --> A + e( 59 - 59) = 26.99919 eV 1 --> A + e( 60 - 61) = 27.07979 eV 2 --> 2 A + e( 62 - 62) = 27.38754 eV 1 --> A + e( 63 - 63) = 27.67431 eV 1 --> A + e( 64 - 64) = 28.04656 eV 1 --> A + e( 65 - 65) = 30.30101 eV 1 --> A + e( 66 - 67) = 32.27951 eV 2 --> 2 A + e( 68 - 68) = 33.28017 eV 1 --> A + e( 69 - 69) = 33.60165 eV 1 --> A + e( 70 - 71) = 34.04742 eV 2 --> 2 A + e( 72 - 72) = 34.05674 eV 1 --> A + e( 73 - 73) = 34.50707 eV 1 --> A + e( 74 - 74) = 35.05753 eV 1 --> A + e( 75 - 76) = 35.28498 eV 2 --> 2 A + e( 77 - 77) = 35.45542 eV 1 --> A + e( 78 - 78) = 36.36562 eV 1 --> A + e( 79 - 80) = 36.45734 eV 2 --> 2 A + e( 81 - 81) = 37.23217 eV 1 --> A + e( 82 - 82) = 38.41199 eV 1 --> A + e( 83 - 83) = 39.48125 eV 1 --> A + e( 84 - 84) = 39.60835 eV 1 --> A + e( 85 - 86) = 41.07860 eV 2 --> 2 A + e( 87 - 88) = 41.40066 eV 2 --> 2 A + e( 89 - 90) = 43.48691 eV 2 --> 2 A + e( 91 - 92) = 45.19042 eV 2 --> 2 A + e( 93 - 93) = 46.24271 eV 1 --> A + e( 94 - 94) = 46.36269 eV 1 --> A + e( 95 - 95) = 46.59409 eV 1 --> A + e( 96 - 96) = 46.83655 eV 1 --> A + e( 97 - 97) = 46.94944 eV 1 --> A + e( 98 - 98) = 49.26013 eV 1 --> A + e( 99 -100) = 49.29594 eV 2 --> 2 A + e(101 -101) = 50.30320 eV 1 --> A + e(102 -102) = 52.41217 eV 1 --> A + e(103 -104) = 52.82639 eV 2 --> 2 A + e(105 -106) = 53.27765 eV 2 --> 2 A + e(107 -107) = 53.76107 eV 1 --> A + e(108 -109) = 53.92565 eV 2 --> 2 A + e(110 -110) = 53.93361 eV 1 --> A + e(111 -111) = 54.26202 eV 1 --> A + e(112 -112) = 54.59924 eV 1 --> A + e(113 -113) = 54.62529 eV 1 --> A + e(114 -114) = 55.02041 eV 1 --> A + e(115 -116) = 55.31800 eV 2 --> 2 A + e(117 -118) = 55.56794 eV 2 --> 2 A + e(119 -119) = 56.20361 eV 1 --> A + e(120 -120) = 57.59336 eV 1 --> A + e(121 -121) = 57.59686 eV 1 --> A + e(122 -122) = 57.72552 eV 1 --> A + e(123 -124) = 58.23491 eV 2 --> 2 A + e(125 -125) = 58.41866 eV 1 --> A + e(126 -126) = 58.55499 eV 1 --> A + e(127 -127) = 58.58443 eV 1 --> A + e(128 -129) = 58.59122 eV 2 --> 2 A + e(130 -131) = 60.31740 eV 2 --> 2 A + e(132 -132) = 62.22138 eV 1 --> A + e(133 -133) = 62.45255 eV 1 --> A + e(134 -135) = 63.09380 eV 2 --> 2 A + e(136 -136) = 64.05661 eV 1 --> A + e(137 -138) = 64.66887 eV 2 --> 2 A + e(139 -139) = 64.70783 eV 1 --> A + e(140 -141) = 65.19190 eV 2 --> 2 A + e(142 -142) = 67.04807 eV 1 --> A + e(143 -144) = 67.47512 eV 2 --> 2 A + e(145 -145) = 67.63237 eV 1 --> A + e(146 -146) = 67.79586 eV 1 --> A + e(147 -148) = 67.81078 eV 2 --> 2 A + e(149 -150) = 68.39965 eV 2 --> 2 A + e(151 -151) = 68.42135 eV 1 --> A + e(152 -152) = 68.91125 eV 1 --> A + e(153 -153) = 69.01275 eV 1 --> A + e(154 -154) = 70.69096 eV 1 --> A + e(155 -155) = 70.78004 eV 1 --> A + e(156 -156) = 70.85331 eV 1 --> A + e(157 -157) = 70.89310 eV 1 --> A + e(158 -158) = 70.99019 eV 1 --> A + e(159 -160) = 71.61391 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.50000, 0.10000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.54397 eV 1 --> A + e( 2 - 3) = -5.53983 eV 2 --> 2 A + e( 4 - 4) = -3.78555 eV 1 --> A + e( 5 - 5) = -2.94121 eV 1 --> A + e( 6 - 6) = -1.40217 eV 1 --> A + e( 7 - 8) = -0.17500 eV 2 --> 2 A + e( 9 - 10) = 1.99611 eV 2 --> 2 A + e( 11 - 11) = 2.91598 eV 1 --> A + e( 12 - 12) = 4.28935 eV 1 --> A + e( 13 - 13) = 4.31616 eV 1 --> A + e( 14 - 15) = 4.92330 eV 2 --> 2 A + e( 16 - 16) = 5.10056 eV 1 --> A + e( 17 - 17) = 5.59965 eV 1 --> A + e( 18 - 18) = 6.29823 eV 1 --> A + e( 19 - 20) = 6.86894 eV 2 --> 2 A + e( 21 - 21) = 6.87024 eV 1 --> A + e( 22 - 23) = 7.05333 eV 2 --> 2 A + e( 24 - 24) = 7.82063 eV 1 --> A + e( 25 - 25) = 8.96489 eV 1 --> A + e( 26 - 26) = 9.02839 eV 1 --> A + e( 27 - 28) = 9.25504 eV 2 --> 2 A + e( 29 - 29) = 9.50425 eV 1 --> A + e( 30 - 31) = 9.95133 eV 2 --> 2 A + e( 32 - 32) = 11.59157 eV 1 --> A + e( 33 - 34) = 18.94952 eV 2 --> 2 A + e( 35 - 35) = 20.25057 eV 1 --> A + e( 36 - 36) = 21.45575 eV 1 --> A + e( 37 - 37) = 21.46869 eV 1 --> A + e( 38 - 38) = 22.14206 eV 1 --> A + e( 39 - 39) = 22.31308 eV 1 --> A + e( 40 - 41) = 22.56299 eV 2 --> 2 A + e( 42 - 42) = 22.64031 eV 1 --> A + e( 43 - 43) = 23.02664 eV 1 --> A + e( 44 - 44) = 23.60548 eV 1 --> A + e( 45 - 46) = 23.86022 eV 2 --> 2 A + e( 47 - 48) = 24.39675 eV 2 --> 2 A + e( 49 - 50) = 24.53436 eV 2 --> 2 A + e( 51 - 52) = 24.75947 eV 2 --> 2 A + e( 53 - 53) = 25.35967 eV 1 --> A + e( 54 - 54) = 25.53207 eV 1 --> A + e( 55 - 55) = 25.66044 eV 1 --> A + e( 56 - 57) = 26.64202 eV 2 --> 2 A + e( 58 - 58) = 26.66387 eV 1 --> A + e( 59 - 59) = 26.96898 eV 1 --> A + e( 60 - 61) = 27.11757 eV 2 --> 2 A + e( 62 - 62) = 27.44961 eV 1 --> A + e( 63 - 63) = 27.68052 eV 1 --> A + e( 64 - 64) = 28.02237 eV 1 --> A + e( 65 - 65) = 30.32085 eV 1 --> A + e( 66 - 67) = 32.26738 eV 2 --> 2 A + e( 68 - 68) = 33.19346 eV 1 --> A + e( 69 - 69) = 33.61467 eV 1 --> A + e( 70 - 71) = 34.04866 eV 2 --> 2 A + e( 72 - 72) = 34.12197 eV 1 --> A + e( 73 - 73) = 34.51359 eV 1 --> A + e( 74 - 74) = 35.01809 eV 1 --> A + e( 75 - 76) = 35.28132 eV 2 --> 2 A + e( 77 - 77) = 35.49636 eV 1 --> A + e( 78 - 78) = 36.36861 eV 1 --> A + e( 79 - 80) = 36.45635 eV 2 --> 2 A + e( 81 - 81) = 37.25847 eV 1 --> A + e( 82 - 82) = 38.43350 eV 1 --> A + e( 83 - 83) = 39.46779 eV 1 --> A + e( 84 - 84) = 39.62083 eV 1 --> A + e( 85 - 86) = 41.01842 eV 2 --> 2 A + e( 87 - 88) = 41.36939 eV 2 --> 2 A + e( 89 - 90) = 43.56448 eV 2 --> 2 A + e( 91 - 92) = 45.22199 eV 2 --> 2 A + e( 93 - 93) = 46.24877 eV 1 --> A + e( 94 - 94) = 46.36720 eV 1 --> A + e( 95 - 95) = 46.57318 eV 1 --> A + e( 96 - 96) = 46.86081 eV 1 --> A + e( 97 - 97) = 46.94065 eV 1 --> A + e( 98 - 98) = 49.15401 eV 1 --> A + e( 99 -100) = 49.23302 eV 2 --> 2 A + e(101 -101) = 50.40440 eV 1 --> A + e(102 -102) = 52.41360 eV 1 --> A + e(103 -104) = 52.89677 eV 2 --> 2 A + e(105 -106) = 53.28146 eV 2 --> 2 A + e(107 -107) = 53.75440 eV 1 --> A + e(108 -108) = 53.86300 eV 1 --> A + e(109 -110) = 53.90598 eV 2 --> 2 A + e(111 -111) = 54.27396 eV 1 --> A + e(112 -112) = 54.60417 eV 1 --> A + e(113 -113) = 54.65408 eV 1 --> A + e(114 -114) = 55.08000 eV 1 --> A + e(115 -116) = 55.31447 eV 2 --> 2 A + e(117 -118) = 55.55436 eV 2 --> 2 A + e(119 -119) = 56.18542 eV 1 --> A + e(120 -120) = 57.60157 eV 1 --> A + e(121 -121) = 57.60201 eV 1 --> A + e(122 -122) = 57.75942 eV 1 --> A + e(123 -124) = 58.22183 eV 2 --> 2 A + e(125 -125) = 58.37223 eV 1 --> A + e(126 -126) = 58.56323 eV 1 --> A + e(127 -127) = 58.56448 eV 1 --> A + e(128 -129) = 58.58747 eV 2 --> 2 A + e(130 -131) = 60.29018 eV 2 --> 2 A + e(132 -132) = 62.21416 eV 1 --> A + e(133 -133) = 62.27852 eV 1 --> A + e(134 -135) = 63.15321 eV 2 --> 2 A + e(136 -136) = 64.09232 eV 1 --> A + e(137 -138) = 64.67377 eV 2 --> 2 A + e(139 -139) = 64.91073 eV 1 --> A + e(140 -141) = 65.21718 eV 2 --> 2 A + e(142 -142) = 67.02778 eV 1 --> A + e(143 -144) = 67.45474 eV 2 --> 2 A + e(145 -145) = 67.61314 eV 1 --> A + e(146 -146) = 67.81329 eV 1 --> A + e(147 -148) = 67.82236 eV 2 --> 2 A + e(149 -150) = 68.40321 eV 2 --> 2 A + e(151 -151) = 68.40614 eV 1 --> A + e(152 -152) = 68.85454 eV 1 --> A + e(153 -153) = 69.00496 eV 1 --> A + e(154 -154) = 70.63119 eV 1 --> A + e(155 -155) = 70.71241 eV 1 --> A + e(156 -156) = 70.75250 eV 1 --> A + e(157 -157) = 70.87977 eV 1 --> A + e(158 -158) = 71.01408 eV 1 --> A + e(159 -160) = 71.60867 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15417, 0.50000, 0.09583 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.53989 eV 1 --> A + e( 2 - 3) = -5.53581 eV 2 --> 2 A + e( 4 - 4) = -3.85325 eV 1 --> A + e( 5 - 5) = -2.86842 eV 1 --> A + e( 6 - 6) = -1.39833 eV 1 --> A + e( 7 - 8) = -0.19888 eV 2 --> 2 A + e( 9 - 10) = 2.02314 eV 2 --> 2 A + e( 11 - 11) = 2.91708 eV 1 --> A + e( 12 - 12) = 4.25387 eV 1 --> A + e( 13 - 13) = 4.29266 eV 1 --> A + e( 14 - 15) = 4.90656 eV 2 --> 2 A + e( 16 - 16) = 5.16912 eV 1 --> A + e( 17 - 17) = 5.54510 eV 1 --> A + e( 18 - 18) = 6.35983 eV 1 --> A + e( 19 - 19) = 6.87047 eV 1 --> A + e( 20 - 21) = 6.89163 eV 2 --> 2 A + e( 22 - 23) = 7.05407 eV 2 --> 2 A + e( 24 - 24) = 7.82167 eV 1 --> A + e( 25 - 25) = 8.91969 eV 1 --> A + e( 26 - 26) = 9.00819 eV 1 --> A + e( 27 - 28) = 9.20626 eV 2 --> 2 A + e( 29 - 29) = 9.54855 eV 1 --> A + e( 30 - 31) = 9.98172 eV 2 --> 2 A + e( 32 - 32) = 11.57243 eV 1 --> A + e( 33 - 34) = 18.96875 eV 2 --> 2 A + e( 35 - 35) = 20.27763 eV 1 --> A + e( 36 - 36) = 21.38787 eV 1 --> A + e( 37 - 37) = 21.43034 eV 1 --> A + e( 38 - 38) = 22.16522 eV 1 --> A + e( 39 - 39) = 22.38785 eV 1 --> A + e( 40 - 41) = 22.54130 eV 2 --> 2 A + e( 42 - 42) = 22.60625 eV 1 --> A + e( 43 - 43) = 23.05634 eV 1 --> A + e( 44 - 44) = 23.64272 eV 1 --> A + e( 45 - 46) = 23.87839 eV 2 --> 2 A + e( 47 - 48) = 24.36654 eV 2 --> 2 A + e( 49 - 50) = 24.54094 eV 2 --> 2 A + e( 51 - 52) = 24.78219 eV 2 --> 2 A + e( 53 - 53) = 25.33957 eV 1 --> A + e( 54 - 54) = 25.50477 eV 1 --> A + e( 55 - 55) = 25.68978 eV 1 --> A + e( 56 - 56) = 26.59552 eV 1 --> A + e( 57 - 58) = 26.61335 eV 2 --> 2 A + e( 59 - 59) = 26.93365 eV 1 --> A + e( 60 - 61) = 27.15634 eV 2 --> 2 A + e( 62 - 62) = 27.50993 eV 1 --> A + e( 63 - 63) = 27.68766 eV 1 --> A + e( 64 - 64) = 27.99399 eV 1 --> A + e( 65 - 65) = 30.34411 eV 1 --> A + e( 66 - 67) = 32.25268 eV 2 --> 2 A + e( 68 - 68) = 33.10573 eV 1 --> A + e( 69 - 69) = 33.62967 eV 1 --> A + e( 70 - 71) = 34.05012 eV 2 --> 2 A + e( 72 - 72) = 34.18616 eV 1 --> A + e( 73 - 73) = 34.52129 eV 1 --> A + e( 74 - 74) = 34.97940 eV 1 --> A + e( 75 - 76) = 35.27700 eV 2 --> 2 A + e( 77 - 77) = 35.53656 eV 1 --> A + e( 78 - 78) = 36.37193 eV 1 --> A + e( 79 - 80) = 36.45455 eV 2 --> 2 A + e( 81 - 81) = 37.28954 eV 1 --> A + e( 82 - 82) = 38.45891 eV 1 --> A + e( 83 - 83) = 39.45425 eV 1 --> A + e( 84 - 84) = 39.63257 eV 1 --> A + e( 85 - 86) = 40.95195 eV 2 --> 2 A + e( 87 - 88) = 41.33279 eV 2 --> 2 A + e( 89 - 90) = 43.65150 eV 2 --> 2 A + e( 91 - 92) = 45.25814 eV 2 --> 2 A + e( 93 - 93) = 46.25592 eV 1 --> A + e( 94 - 94) = 46.37253 eV 1 --> A + e( 95 - 95) = 46.55312 eV 1 --> A + e( 96 - 96) = 46.88486 eV 1 --> A + e( 97 - 97) = 46.93032 eV 1 --> A + e( 98 - 98) = 49.04794 eV 1 --> A + e( 99 -100) = 49.16177 eV 2 --> 2 A + e(101 -101) = 50.50465 eV 1 --> A + e(102 -102) = 52.41531 eV 1 --> A + e(103 -104) = 52.97667 eV 2 --> 2 A + e(105 -106) = 53.28590 eV 2 --> 2 A + e(107 -107) = 53.74658 eV 1 --> A + e(108 -108) = 53.79382 eV 1 --> A + e(109 -110) = 53.88232 eV 2 --> 2 A + e(111 -111) = 54.28804 eV 1 --> A + e(112 -112) = 54.58688 eV 1 --> A + e(113 -113) = 54.70555 eV 1 --> A + e(114 -114) = 55.14304 eV 1 --> A + e(115 -116) = 55.31058 eV 2 --> 2 A + e(117 -118) = 55.53916 eV 2 --> 2 A + e(119 -119) = 56.16400 eV 1 --> A + e(120 -120) = 57.60888 eV 1 --> A + e(121 -121) = 57.61217 eV 1 --> A + e(122 -122) = 57.79782 eV 1 --> A + e(123 -124) = 58.20634 eV 2 --> 2 A + e(125 -125) = 58.31917 eV 1 --> A + e(126 -126) = 58.53858 eV 1 --> A + e(127 -127) = 58.57567 eV 1 --> A + e(128 -129) = 58.58299 eV 2 --> 2 A + e(130 -131) = 60.25950 eV 2 --> 2 A + e(132 -132) = 61.97479 eV 1 --> A + e(133 -133) = 62.34428 eV 1 --> A + e(134 -135) = 63.22111 eV 2 --> 2 A + e(136 -136) = 64.13409 eV 1 --> A + e(137 -138) = 64.67959 eV 2 --> 2 A + e(139 -139) = 65.10624 eV 1 --> A + e(140 -141) = 65.24678 eV 2 --> 2 A + e(142 -142) = 67.00386 eV 1 --> A + e(143 -144) = 67.43084 eV 2 --> 2 A + e(145 -145) = 67.59142 eV 1 --> A + e(146 -146) = 67.83180 eV 1 --> A + e(147 -148) = 67.83599 eV 2 --> 2 A + e(149 -149) = 68.38823 eV 1 --> A + e(150 -151) = 68.40723 eV 2 --> 2 A + e(152 -152) = 68.78650 eV 1 --> A + e(153 -153) = 68.99871 eV 1 --> A + e(154 -154) = 70.53687 eV 1 --> A + e(155 -155) = 70.56370 eV 1 --> A + e(156 -156) = 70.71992 eV 1 --> A + e(157 -157) = 70.91093 eV 1 --> A + e(158 -158) = 71.04264 eV 1 --> A + e(159 -160) = 71.60199 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15833, 0.50000, 0.09167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.53519 eV 1 --> A + e( 2 - 3) = -5.53117 eV 2 --> 2 A + e( 4 - 4) = -3.92050 eV 1 --> A + e( 5 - 5) = -2.79532 eV 1 --> A + e( 6 - 6) = -1.39390 eV 1 --> A + e( 7 - 8) = -0.22565 eV 2 --> 2 A + e( 9 - 10) = 2.05365 eV 2 --> 2 A + e( 11 - 11) = 2.91833 eV 1 --> A + e( 12 - 12) = 4.19208 eV 1 --> A + e( 13 - 13) = 4.29648 eV 1 --> A + e( 14 - 15) = 4.88790 eV 2 --> 2 A + e( 16 - 16) = 5.23814 eV 1 --> A + e( 17 - 17) = 5.49118 eV 1 --> A + e( 18 - 18) = 6.42188 eV 1 --> A + e( 19 - 19) = 6.87073 eV 1 --> A + e( 20 - 21) = 6.91752 eV 2 --> 2 A + e( 22 - 23) = 7.05485 eV 2 --> 2 A + e( 24 - 24) = 7.82287 eV 1 --> A + e( 25 - 25) = 8.87451 eV 1 --> A + e( 26 - 26) = 8.98503 eV 1 --> A + e( 27 - 28) = 9.15464 eV 2 --> 2 A + e( 29 - 29) = 9.59268 eV 1 --> A + e( 30 - 31) = 10.01231 eV 2 --> 2 A + e( 32 - 32) = 11.55048 eV 1 --> A + e( 33 - 34) = 18.99078 eV 2 --> 2 A + e( 35 - 35) = 20.30870 eV 1 --> A + e( 36 - 36) = 21.32058 eV 1 --> A + e( 37 - 37) = 21.38771 eV 1 --> A + e( 38 - 38) = 22.19182 eV 1 --> A + e( 39 - 39) = 22.46309 eV 1 --> A + e( 40 - 41) = 22.51729 eV 2 --> 2 A + e( 42 - 42) = 22.57203 eV 1 --> A + e( 43 - 43) = 23.08547 eV 1 --> A + e( 44 - 44) = 23.68406 eV 1 --> A + e( 45 - 46) = 23.89887 eV 2 --> 2 A + e( 47 - 48) = 24.33458 eV 2 --> 2 A + e( 49 - 50) = 24.55000 eV 2 --> 2 A + e( 51 - 52) = 24.80408 eV 2 --> 2 A + e( 53 - 53) = 25.32032 eV 1 --> A + e( 54 - 54) = 25.47377 eV 1 --> A + e( 55 - 55) = 25.71970 eV 1 --> A + e( 56 - 56) = 26.52698 eV 1 --> A + e( 57 - 58) = 26.58559 eV 2 --> 2 A + e( 59 - 59) = 26.89337 eV 1 --> A + e( 60 - 61) = 27.19594 eV 2 --> 2 A + e( 62 - 62) = 27.56893 eV 1 --> A + e( 63 - 63) = 27.69565 eV 1 --> A + e( 64 - 64) = 27.96151 eV 1 --> A + e( 65 - 65) = 30.37070 eV 1 --> A + e( 66 - 67) = 32.23634 eV 2 --> 2 A + e( 68 - 68) = 33.01718 eV 1 --> A + e( 69 - 69) = 33.64650 eV 1 --> A + e( 70 - 71) = 34.05182 eV 2 --> 2 A + e( 72 - 72) = 34.24798 eV 1 --> A + e( 73 - 73) = 34.53015 eV 1 --> A + e( 74 - 74) = 34.94090 eV 1 --> A + e( 75 - 76) = 35.27202 eV 2 --> 2 A + e( 77 - 77) = 35.57672 eV 1 --> A + e( 78 - 78) = 36.37548 eV 1 --> A + e( 79 - 80) = 36.45315 eV 2 --> 2 A + e( 81 - 81) = 37.32539 eV 1 --> A + e( 82 - 82) = 38.48823 eV 1 --> A + e( 83 - 83) = 39.44067 eV 1 --> A + e( 84 - 84) = 39.64422 eV 1 --> A + e( 85 - 86) = 40.88053 eV 2 --> 2 A + e( 87 - 88) = 41.29242 eV 2 --> 2 A + e( 89 - 90) = 43.74664 eV 2 --> 2 A + e( 91 - 92) = 45.29867 eV 2 --> 2 A + e( 93 - 93) = 46.26416 eV 1 --> A + e( 94 - 94) = 46.37869 eV 1 --> A + e( 95 - 95) = 46.53403 eV 1 --> A + e( 96 - 96) = 46.90804 eV 1 --> A + e( 97 - 97) = 46.91844 eV 1 --> A + e( 98 - 98) = 48.94191 eV 1 --> A + e( 99 -100) = 49.08327 eV 2 --> 2 A + e(101 -101) = 50.60408 eV 1 --> A + e(102 -102) = 52.41733 eV 1 --> A + e(103 -104) = 53.06490 eV 2 --> 2 A + e(105 -106) = 53.29095 eV 2 --> 2 A + e(107 -107) = 53.72610 eV 1 --> A + e(108 -108) = 53.73762 eV 1 --> A + e(109 -110) = 53.85483 eV 2 --> 2 A + e(111 -111) = 54.30425 eV 1 --> A + e(112 -112) = 54.57273 eV 1 --> A + e(113 -113) = 54.75367 eV 1 --> A + e(114 -114) = 55.20977 eV 1 --> A + e(115 -116) = 55.30648 eV 2 --> 2 A + e(117 -118) = 55.52293 eV 2 --> 2 A + e(119 -119) = 56.13937 eV 1 --> A + e(120 -120) = 57.61859 eV 1 --> A + e(121 -121) = 57.62384 eV 1 --> A + e(122 -122) = 57.84025 eV 1 --> A + e(123 -124) = 58.18846 eV 2 --> 2 A + e(125 -125) = 58.26019 eV 1 --> A + e(126 -126) = 58.51065 eV 1 --> A + e(127 -128) = 58.57778 eV 2 --> 2 A + e(129 -129) = 58.58853 eV 1 --> A + e(130 -131) = 60.22595 eV 2 --> 2 A + e(132 -132) = 61.73449 eV 1 --> A + e(133 -133) = 62.41794 eV 1 --> A + e(134 -135) = 63.29682 eV 2 --> 2 A + e(136 -136) = 64.18172 eV 1 --> A + e(137 -138) = 64.68631 eV 2 --> 2 A + e(139 -140) = 65.28107 eV 2 --> 2 A + e(141 -141) = 65.29366 eV 1 --> A + e(142 -142) = 66.97636 eV 1 --> A + e(143 -144) = 67.40401 eV 2 --> 2 A + e(145 -145) = 67.56709 eV 1 --> A + e(146 -146) = 67.85119 eV 1 --> A + e(147 -148) = 67.85165 eV 2 --> 2 A + e(149 -149) = 68.36767 eV 1 --> A + e(150 -151) = 68.41305 eV 2 --> 2 A + e(152 -152) = 68.70651 eV 1 --> A + e(153 -153) = 68.99544 eV 1 --> A + e(154 -154) = 70.36712 eV 1 --> A + e(155 -155) = 70.48891 eV 1 --> A + e(156 -156) = 70.68229 eV 1 --> A + e(157 -157) = 70.94674 eV 1 --> A + e(158 -158) = 71.07571 eV 1 --> A + e(159 -159) = 71.55259 eV 1 --> A + e(160 -160) = 71.59383 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16250, 0.50000, 0.08750 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.52986 eV 1 --> A + e( 2 - 3) = -5.52591 eV 2 --> 2 A + e( 4 - 4) = -3.98729 eV 1 --> A + e( 5 - 5) = -2.72192 eV 1 --> A + e( 6 - 6) = -1.38888 eV 1 --> A + e( 7 - 8) = -0.25509 eV 2 --> 2 A + e( 9 - 10) = 2.08710 eV 2 --> 2 A + e( 11 - 11) = 2.91973 eV 1 --> A + e( 12 - 12) = 4.13079 eV 1 --> A + e( 13 - 13) = 4.30080 eV 1 --> A + e( 14 - 15) = 4.86752 eV 2 --> 2 A + e( 16 - 16) = 5.30762 eV 1 --> A + e( 17 - 17) = 5.43751 eV 1 --> A + e( 18 - 18) = 6.48439 eV 1 --> A + e( 19 - 19) = 6.87084 eV 1 --> A + e( 20 - 21) = 6.94630 eV 2 --> 2 A + e( 22 - 23) = 7.05549 eV 2 --> 2 A + e( 24 - 24) = 7.82397 eV 1 --> A + e( 25 - 25) = 8.82906 eV 1 --> A + e( 26 - 26) = 8.95898 eV 1 --> A + e( 27 - 28) = 9.10017 eV 2 --> 2 A + e( 29 - 29) = 9.63666 eV 1 --> A + e( 30 - 31) = 10.04266 eV 2 --> 2 A + e( 32 - 32) = 11.52413 eV 1 --> A + e( 33 - 34) = 19.01550 eV 2 --> 2 A + e( 35 - 35) = 20.34371 eV 1 --> A + e( 36 - 36) = 21.25389 eV 1 --> A + e( 37 - 37) = 21.34126 eV 1 --> A + e( 38 - 38) = 22.22145 eV 1 --> A + e( 39 - 40) = 22.49115 eV 2 --> 2 A + e( 41 - 41) = 22.53730 eV 1 --> A + e( 42 - 42) = 22.53863 eV 1 --> A + e( 43 - 43) = 23.11400 eV 1 --> A + e( 44 - 44) = 23.72855 eV 1 --> A + e( 45 - 46) = 23.92125 eV 2 --> 2 A + e( 47 - 48) = 24.30136 eV 2 --> 2 A + e( 49 - 50) = 24.56094 eV 2 --> 2 A + e( 51 - 52) = 24.82418 eV 2 --> 2 A + e( 53 - 53) = 25.30196 eV 1 --> A + e( 54 - 54) = 25.43925 eV 1 --> A + e( 55 - 55) = 25.74943 eV 1 --> A + e( 56 - 56) = 26.45828 eV 1 --> A + e( 57 - 58) = 26.55878 eV 2 --> 2 A + e( 59 - 59) = 26.84832 eV 1 --> A + e( 60 - 61) = 27.23606 eV 2 --> 2 A + e( 62 - 62) = 27.62497 eV 1 --> A + e( 63 - 63) = 27.70439 eV 1 --> A + e( 64 - 64) = 27.92506 eV 1 --> A + e( 65 - 65) = 30.40052 eV 1 --> A + e( 66 - 67) = 32.21840 eV 2 --> 2 A + e( 68 - 68) = 32.92803 eV 1 --> A + e( 69 - 69) = 33.66491 eV 1 --> A + e( 70 - 71) = 34.05374 eV 2 --> 2 A + e( 72 - 72) = 34.30736 eV 1 --> A + e( 73 - 73) = 34.54014 eV 1 --> A + e( 74 - 74) = 34.90259 eV 1 --> A + e( 75 - 76) = 35.26635 eV 2 --> 2 A + e( 77 - 77) = 35.61599 eV 1 --> A + e( 78 - 78) = 36.37916 eV 1 --> A + e( 79 - 80) = 36.45077 eV 2 --> 2 A + e( 81 - 81) = 37.36600 eV 1 --> A + e( 82 - 82) = 38.52144 eV 1 --> A + e( 83 - 83) = 39.42705 eV 1 --> A + e( 84 - 84) = 39.65535 eV 1 --> A + e( 85 - 86) = 40.80530 eV 2 --> 2 A + e( 87 - 88) = 41.24759 eV 2 --> 2 A + e( 89 - 90) = 43.84871 eV 2 --> 2 A + e( 91 - 92) = 45.34307 eV 2 --> 2 A + e( 93 - 93) = 46.27343 eV 1 --> A + e( 94 - 94) = 46.38565 eV 1 --> A + e( 95 - 95) = 46.51568 eV 1 --> A + e( 96 - 96) = 46.90507 eV 1 --> A + e( 97 - 97) = 46.93012 eV 1 --> A + e( 98 - 98) = 48.83600 eV 1 --> A + e( 99 -100) = 48.99829 eV 2 --> 2 A + e(101 -101) = 50.70263 eV 1 --> A + e(102 -102) = 52.41968 eV 1 --> A + e(103 -104) = 53.16027 eV 2 --> 2 A + e(105 -106) = 53.29658 eV 2 --> 2 A + e(107 -107) = 53.66026 eV 1 --> A + e(108 -108) = 53.72756 eV 1 --> A + e(109 -110) = 53.82317 eV 2 --> 2 A + e(111 -111) = 54.32256 eV 1 --> A + e(112 -112) = 54.56165 eV 1 --> A + e(113 -113) = 54.79836 eV 1 --> A + e(114 -114) = 55.27983 eV 1 --> A + e(115 -116) = 55.30236 eV 2 --> 2 A + e(117 -118) = 55.50597 eV 2 --> 2 A + e(119 -119) = 56.11157 eV 1 --> A + e(120 -120) = 57.63054 eV 1 --> A + e(121 -121) = 57.63697 eV 1 --> A + e(122 -122) = 57.88659 eV 1 --> A + e(123 -124) = 58.16857 eV 2 --> 2 A + e(125 -125) = 58.19467 eV 1 --> A + e(126 -126) = 58.47965 eV 1 --> A + e(127 -128) = 58.57180 eV 2 --> 2 A + e(129 -129) = 58.60305 eV 1 --> A + e(130 -131) = 60.19003 eV 2 --> 2 A + e(132 -132) = 61.49343 eV 1 --> A + e(133 -133) = 62.49883 eV 1 --> A + e(134 -135) = 63.37942 eV 2 --> 2 A + e(136 -136) = 64.23499 eV 1 --> A + e(137 -138) = 64.69393 eV 2 --> 2 A + e(139 -140) = 65.31995 eV 2 --> 2 A + e(141 -141) = 65.47117 eV 1 --> A + e(142 -142) = 66.94532 eV 1 --> A + e(143 -144) = 67.37373 eV 2 --> 2 A + e(145 -145) = 67.53872 eV 1 --> A + e(146 -147) = 67.86923 eV 2 --> 2 A + e(148 -148) = 67.87151 eV 1 --> A + e(149 -149) = 68.34451 eV 1 --> A + e(150 -151) = 68.42116 eV 2 --> 2 A + e(152 -152) = 68.61477 eV 1 --> A + e(153 -153) = 68.99602 eV 1 --> A + e(154 -154) = 70.20326 eV 1 --> A + e(155 -155) = 70.40734 eV 1 --> A + e(156 -156) = 70.63954 eV 1 --> A + e(157 -157) = 70.98709 eV 1 --> A + e(158 -158) = 71.11366 eV 1 --> A + e(159 -159) = 71.46929 eV 1 --> A + e(160 -160) = 71.58449 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16667, 0.50000, 0.08333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.52390 eV 1 --> A + e( 2 - 3) = -5.52004 eV 2 --> 2 A + e( 4 - 4) = -4.05362 eV 1 --> A + e( 5 - 5) = -2.64823 eV 1 --> A + e( 6 - 6) = -1.38326 eV 1 --> A + e( 7 - 8) = -0.28689 eV 2 --> 2 A + e( 9 - 10) = 2.12336 eV 2 --> 2 A + e( 11 - 11) = 2.92127 eV 1 --> A + e( 12 - 12) = 4.07001 eV 1 --> A + e( 13 - 13) = 4.30564 eV 1 --> A + e( 14 - 15) = 4.84568 eV 2 --> 2 A + e( 16 - 16) = 5.37756 eV 1 --> A + e( 17 - 17) = 5.38492 eV 1 --> A + e( 18 - 18) = 6.54732 eV 1 --> A + e( 19 - 19) = 6.87114 eV 1 --> A + e( 20 - 21) = 6.97753 eV 2 --> 2 A + e( 22 - 23) = 7.05627 eV 2 --> 2 A + e( 24 - 24) = 7.82546 eV 1 --> A + e( 25 - 25) = 8.78394 eV 1 --> A + e( 26 - 26) = 8.93011 eV 1 --> A + e( 27 - 28) = 9.04413 eV 2 --> 2 A + e( 29 - 29) = 9.68045 eV 1 --> A + e( 30 - 31) = 10.07260 eV 2 --> 2 A + e( 32 - 32) = 11.49672 eV 1 --> A + e( 33 - 34) = 19.04295 eV 2 --> 2 A + e( 35 - 35) = 20.38259 eV 1 --> A + e( 36 - 36) = 21.18781 eV 1 --> A + e( 37 - 37) = 21.29151 eV 1 --> A + e( 38 - 38) = 22.25470 eV 1 --> A + e( 39 - 40) = 22.46337 eV 2 --> 2 A + e( 41 - 41) = 22.50283 eV 1 --> A + e( 42 - 42) = 22.61478 eV 1 --> A + e( 43 - 43) = 23.14188 eV 1 --> A + e( 44 - 44) = 23.77672 eV 1 --> A + e( 45 - 46) = 23.94407 eV 2 --> 2 A + e( 47 - 48) = 24.26717 eV 2 --> 2 A + e( 49 - 50) = 24.57381 eV 2 --> 2 A + e( 51 - 52) = 24.84431 eV 2 --> 2 A + e( 53 - 53) = 25.28451 eV 1 --> A + e( 54 - 54) = 25.40142 eV 1 --> A + e( 55 - 55) = 25.78048 eV 1 --> A + e( 56 - 56) = 26.38945 eV 1 --> A + e( 57 - 58) = 26.53353 eV 2 --> 2 A + e( 59 - 59) = 26.79872 eV 1 --> A + e( 60 - 61) = 27.27652 eV 2 --> 2 A + e( 62 - 62) = 27.68080 eV 1 --> A + e( 63 - 63) = 27.71381 eV 1 --> A + e( 64 - 64) = 27.88474 eV 1 --> A + e( 65 - 65) = 30.43346 eV 1 --> A + e( 66 - 67) = 32.19809 eV 2 --> 2 A + e( 68 - 68) = 32.83852 eV 1 --> A + e( 69 - 69) = 33.68482 eV 1 --> A + e( 70 - 71) = 34.05589 eV 2 --> 2 A + e( 72 - 72) = 34.36430 eV 1 --> A + e( 73 - 73) = 34.55132 eV 1 --> A + e( 74 - 74) = 34.86449 eV 1 --> A + e( 75 - 76) = 35.26005 eV 2 --> 2 A + e( 77 - 77) = 35.65598 eV 1 --> A + e( 78 - 78) = 36.38288 eV 1 --> A + e( 79 - 80) = 36.44892 eV 2 --> 2 A + e( 81 - 81) = 37.41137 eV 1 --> A + e( 82 - 82) = 38.55850 eV 1 --> A + e( 83 - 83) = 39.41345 eV 1 --> A + e( 84 - 84) = 39.66692 eV 1 --> A + e( 85 - 86) = 40.72724 eV 2 --> 2 A + e( 87 - 88) = 41.19962 eV 2 --> 2 A + e( 89 - 90) = 43.95681 eV 2 --> 2 A + e( 91 - 92) = 45.39073 eV 2 --> 2 A + e( 93 - 93) = 46.28384 eV 1 --> A + e( 94 - 94) = 46.39349 eV 1 --> A + e( 95 - 95) = 46.49858 eV 1 --> A + e( 96 - 96) = 46.89021 eV 1 --> A + e( 97 - 97) = 46.95084 eV 1 --> A + e( 98 - 98) = 48.73028 eV 1 --> A + e( 99 -100) = 48.90820 eV 2 --> 2 A + e(101 -101) = 50.80031 eV 1 --> A + e(102 -102) = 52.42237 eV 1 --> A + e(103 -104) = 53.26107 eV 2 --> 2 A + e(105 -106) = 53.30342 eV 2 --> 2 A + e(107 -107) = 53.59676 eV 1 --> A + e(108 -108) = 53.71645 eV 1 --> A + e(109 -110) = 53.78756 eV 2 --> 2 A + e(111 -111) = 54.34295 eV 1 --> A + e(112 -112) = 54.55356 eV 1 --> A + e(113 -113) = 54.83961 eV 1 --> A + e(114 -115) = 55.29847 eV 2 --> 2 A + e(116 -116) = 55.35385 eV 1 --> A + e(117 -118) = 55.48864 eV 2 --> 2 A + e(119 -119) = 56.08064 eV 1 --> A + e(120 -120) = 57.64456 eV 1 --> A + e(121 -121) = 57.65155 eV 1 --> A + e(122 -122) = 57.93669 eV 1 --> A + e(123 -123) = 58.12593 eV 1 --> A + e(124 -125) = 58.14603 eV 2 --> 2 A + e(126 -126) = 58.44577 eV 1 --> A + e(127 -128) = 58.56503 eV 2 --> 2 A + e(129 -129) = 58.61921 eV 1 --> A + e(130 -131) = 60.15205 eV 2 --> 2 A + e(132 -132) = 61.25177 eV 1 --> A + e(133 -133) = 62.58631 eV 1 --> A + e(134 -135) = 63.46803 eV 2 --> 2 A + e(136 -136) = 64.29368 eV 1 --> A + e(137 -138) = 64.70249 eV 2 --> 2 A + e(139 -140) = 65.36302 eV 2 --> 2 A + e(141 -141) = 65.63887 eV 1 --> A + e(142 -142) = 66.91079 eV 1 --> A + e(143 -144) = 67.34142 eV 2 --> 2 A + e(145 -145) = 67.50711 eV 1 --> A + e(146 -147) = 67.88881 eV 2 --> 2 A + e(148 -148) = 67.89283 eV 1 --> A + e(149 -149) = 68.31878 eV 1 --> A + e(150 -151) = 68.42990 eV 2 --> 2 A + e(152 -152) = 68.51172 eV 1 --> A + e(153 -153) = 69.00152 eV 1 --> A + e(154 -154) = 70.04744 eV 1 --> A + e(155 -155) = 70.31991 eV 1 --> A + e(156 -156) = 70.59178 eV 1 --> A + e(157 -157) = 71.03201 eV 1 --> A + e(158 -158) = 71.15664 eV 1 --> A + e(159 -159) = 71.38060 eV 1 --> A + e(160 -160) = 71.57287 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17083, 0.50000, 0.07917 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.51731 eV 1 --> A + e( 2 - 3) = -5.51355 eV 2 --> 2 A + e( 4 - 4) = -4.11947 eV 1 --> A + e( 5 - 5) = -2.57428 eV 1 --> A + e( 6 - 6) = -1.37706 eV 1 --> A + e( 7 - 8) = -0.32083 eV 2 --> 2 A + e( 9 - 10) = 2.16207 eV 2 --> 2 A + e( 11 - 11) = 2.92295 eV 1 --> A + e( 12 - 12) = 4.00973 eV 1 --> A + e( 13 - 13) = 4.31097 eV 1 --> A + e( 14 - 15) = 4.82262 eV 2 --> 2 A + e( 16 - 16) = 5.33301 eV 1 --> A + e( 17 - 17) = 5.44796 eV 1 --> A + e( 18 - 18) = 6.61068 eV 1 --> A + e( 19 - 19) = 6.87145 eV 1 --> A + e( 20 - 21) = 7.01114 eV 2 --> 2 A + e( 22 - 23) = 7.05698 eV 2 --> 2 A + e( 24 - 24) = 7.82710 eV 1 --> A + e( 25 - 25) = 8.73887 eV 1 --> A + e( 26 - 26) = 8.89849 eV 1 --> A + e( 27 - 28) = 8.98634 eV 2 --> 2 A + e( 29 - 29) = 9.72406 eV 1 --> A + e( 30 - 31) = 10.10193 eV 2 --> 2 A + e( 32 - 32) = 11.46666 eV 1 --> A + e( 33 - 34) = 19.07299 eV 2 --> 2 A + e( 35 - 35) = 20.42526 eV 1 --> A + e( 36 - 36) = 21.12233 eV 1 --> A + e( 37 - 37) = 21.23883 eV 1 --> A + e( 38 - 38) = 22.29119 eV 1 --> A + e( 39 - 40) = 22.43410 eV 2 --> 2 A + e( 41 - 41) = 22.46827 eV 1 --> A + e( 42 - 42) = 22.69137 eV 1 --> A + e( 43 - 43) = 23.16906 eV 1 --> A + e( 44 - 44) = 23.82767 eV 1 --> A + e( 45 - 46) = 23.96752 eV 2 --> 2 A + e( 47 - 48) = 24.23217 eV 2 --> 2 A + e( 49 - 50) = 24.58835 eV 2 --> 2 A + e( 51 - 52) = 24.86351 eV 2 --> 2 A + e( 53 - 53) = 25.26801 eV 1 --> A + e( 54 - 54) = 25.36046 eV 1 --> A + e( 55 - 55) = 25.81210 eV 1 --> A + e( 56 - 56) = 26.32053 eV 1 --> A + e( 57 - 58) = 26.50983 eV 2 --> 2 A + e( 59 - 59) = 26.74478 eV 1 --> A + e( 60 - 61) = 27.31718 eV 2 --> 2 A + e( 62 - 62) = 27.72382 eV 1 --> A + e( 63 - 63) = 27.73475 eV 1 --> A + e( 64 - 64) = 27.84070 eV 1 --> A + e( 65 - 65) = 30.46941 eV 1 --> A + e( 66 - 67) = 32.17590 eV 2 --> 2 A + e( 68 - 68) = 32.74892 eV 1 --> A + e( 69 - 69) = 33.70599 eV 1 --> A + e( 70 - 71) = 34.05827 eV 2 --> 2 A + e( 72 - 72) = 34.41876 eV 1 --> A + e( 73 - 73) = 34.56364 eV 1 --> A + e( 74 - 74) = 34.82660 eV 1 --> A + e( 75 - 76) = 35.25307 eV 2 --> 2 A + e( 77 - 77) = 35.69582 eV 1 --> A + e( 78 - 78) = 36.38652 eV 1 --> A + e( 79 - 80) = 36.44683 eV 2 --> 2 A + e( 81 - 81) = 37.46147 eV 1 --> A + e( 82 - 82) = 38.59938 eV 1 --> A + e( 83 - 83) = 39.39988 eV 1 --> A + e( 84 - 84) = 39.67851 eV 1 --> A + e( 85 - 86) = 40.64715 eV 2 --> 2 A + e( 87 - 88) = 41.14850 eV 2 --> 2 A + e( 89 - 90) = 44.07011 eV 2 --> 2 A + e( 91 - 92) = 45.44120 eV 2 --> 2 A + e( 93 - 93) = 46.29534 eV 1 --> A + e( 94 - 94) = 46.40218 eV 1 --> A + e( 95 - 95) = 46.48251 eV 1 --> A + e( 96 - 96) = 46.87390 eV 1 --> A + e( 97 - 97) = 46.96993 eV 1 --> A + e( 98 - 98) = 48.62482 eV 1 --> A + e( 99 -100) = 48.81360 eV 2 --> 2 A + e(101 -101) = 50.89711 eV 1 --> A + e(102 -102) = 52.42543 eV 1 --> A + e(103 -104) = 53.30772 eV 2 --> 2 A + e(105 -106) = 53.36996 eV 2 --> 2 A + e(107 -107) = 53.53604 eV 1 --> A + e(108 -108) = 53.70432 eV 1 --> A + e(109 -110) = 53.74790 eV 2 --> 2 A + e(111 -111) = 54.36541 eV 1 --> A + e(112 -112) = 54.54840 eV 1 --> A + e(113 -113) = 54.87742 eV 1 --> A + e(114 -115) = 55.29510 eV 2 --> 2 A + e(116 -116) = 55.43147 eV 1 --> A + e(117 -118) = 55.47129 eV 2 --> 2 A + e(119 -119) = 56.04662 eV 1 --> A + e(120 -120) = 57.66051 eV 1 --> A + e(121 -121) = 57.66753 eV 1 --> A + e(122 -122) = 57.99033 eV 1 --> A + e(123 -123) = 58.05328 eV 1 --> A + e(124 -125) = 58.12128 eV 2 --> 2 A + e(126 -126) = 58.40923 eV 1 --> A + e(127 -128) = 58.55744 eV 2 --> 2 A + e(129 -129) = 58.63697 eV 1 --> A + e(130 -131) = 60.11240 eV 2 --> 2 A + e(132 -132) = 61.00966 eV 1 --> A + e(133 -133) = 62.67975 eV 1 --> A + e(134 -135) = 63.56187 eV 2 --> 2 A + e(136 -136) = 64.35754 eV 1 --> A + e(137 -138) = 64.71197 eV 2 --> 2 A + e(139 -140) = 65.41035 eV 2 --> 2 A + e(141 -141) = 65.79481 eV 1 --> A + e(142 -142) = 66.87281 eV 1 --> A + e(143 -144) = 67.30692 eV 2 --> 2 A + e(145 -145) = 67.47070 eV 1 --> A + e(146 -147) = 67.91028 eV 2 --> 2 A + e(148 -148) = 67.91522 eV 1 --> A + e(149 -149) = 68.29055 eV 1 --> A + e(150 -150) = 68.39799 eV 1 --> A + e(151 -152) = 68.44025 eV 2 --> 2 A + e(153 -153) = 69.01231 eV 1 --> A + e(154 -154) = 69.89985 eV 1 --> A + e(155 -155) = 70.22783 eV 1 --> A + e(156 -156) = 70.53893 eV 1 --> A + e(157 -157) = 71.08138 eV 1 --> A + e(158 -158) = 71.20461 eV 1 --> A + e(159 -159) = 71.28722 eV 1 --> A + e(160 -160) = 71.55934 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 0.50000, 0.07500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.51010 eV 1 --> A + e( 2 - 3) = -5.50644 eV 2 --> 2 A + e( 4 - 4) = -4.18484 eV 1 --> A + e( 5 - 5) = -2.50007 eV 1 --> A + e( 6 - 6) = -1.37021 eV 1 --> A + e( 7 - 8) = -0.35667 eV 2 --> 2 A + e( 9 - 10) = 2.20292 eV 2 --> 2 A + e( 11 - 11) = 2.92482 eV 1 --> A + e( 12 - 12) = 3.94996 eV 1 --> A + e( 13 - 13) = 4.31707 eV 1 --> A + e( 14 - 15) = 4.79853 eV 2 --> 2 A + e( 16 - 16) = 5.28180 eV 1 --> A + e( 17 - 17) = 5.51882 eV 1 --> A + e( 18 - 18) = 6.67445 eV 1 --> A + e( 19 - 19) = 6.87184 eV 1 --> A + e( 20 - 21) = 7.04702 eV 2 --> 2 A + e( 22 - 23) = 7.05776 eV 2 --> 2 A + e( 24 - 24) = 7.82944 eV 1 --> A + e( 25 - 25) = 8.69386 eV 1 --> A + e( 26 - 26) = 8.86479 eV 1 --> A + e( 27 - 28) = 8.92774 eV 2 --> 2 A + e( 29 - 29) = 9.76746 eV 1 --> A + e( 30 - 31) = 10.13108 eV 2 --> 2 A + e( 32 - 32) = 11.43524 eV 1 --> A + e( 33 - 34) = 19.10562 eV 2 --> 2 A + e( 35 - 35) = 20.47166 eV 1 --> A + e( 36 - 36) = 21.05748 eV 1 --> A + e( 37 - 37) = 21.18368 eV 1 --> A + e( 38 - 38) = 22.33086 eV 1 --> A + e( 39 - 40) = 22.40310 eV 2 --> 2 A + e( 41 - 41) = 22.43362 eV 1 --> A + e( 42 - 42) = 22.76838 eV 1 --> A + e( 43 - 43) = 23.19550 eV 1 --> A + e( 44 - 44) = 23.88215 eV 1 --> A + e( 45 - 46) = 23.99130 eV 2 --> 2 A + e( 47 - 48) = 24.19740 eV 2 --> 2 A + e( 49 - 50) = 24.60453 eV 2 --> 2 A + e( 51 - 52) = 24.88268 eV 2 --> 2 A + e( 53 - 53) = 25.25250 eV 1 --> A + e( 54 - 54) = 25.31788 eV 1 --> A + e( 55 - 55) = 25.84425 eV 1 --> A + e( 56 - 56) = 26.25154 eV 1 --> A + e( 57 - 58) = 26.48874 eV 2 --> 2 A + e( 59 - 59) = 26.68676 eV 1 --> A + e( 60 - 61) = 27.35708 eV 2 --> 2 A + e( 62 - 62) = 27.73442 eV 1 --> A + e( 63 - 63) = 27.78659 eV 1 --> A + e( 64 - 64) = 27.79401 eV 1 --> A + e( 65 - 65) = 30.50841 eV 1 --> A + e( 66 - 67) = 32.15192 eV 2 --> 2 A + e( 68 - 68) = 32.65952 eV 1 --> A + e( 69 - 69) = 33.72823 eV 1 --> A + e( 70 - 71) = 34.06088 eV 2 --> 2 A + e( 72 - 72) = 34.47073 eV 1 --> A + e( 73 - 73) = 34.57717 eV 1 --> A + e( 74 - 74) = 34.78891 eV 1 --> A + e( 75 - 76) = 35.24546 eV 2 --> 2 A + e( 77 - 77) = 35.73549 eV 1 --> A + e( 78 - 78) = 36.39004 eV 1 --> A + e( 79 - 80) = 36.44515 eV 2 --> 2 A + e( 81 - 81) = 37.51629 eV 1 --> A + e( 82 - 82) = 38.64414 eV 1 --> A + e( 83 - 83) = 39.38640 eV 1 --> A + e( 84 - 84) = 39.69014 eV 1 --> A + e( 85 - 86) = 40.56569 eV 2 --> 2 A + e( 87 - 88) = 41.09454 eV 2 --> 2 A + e( 89 - 90) = 44.18799 eV 2 --> 2 A + e( 91 - 92) = 45.49407 eV 2 --> 2 A + e( 93 - 93) = 46.30807 eV 1 --> A + e( 94 - 94) = 46.41173 eV 1 --> A + e( 95 - 95) = 46.46747 eV 1 --> A + e( 96 - 96) = 46.85628 eV 1 --> A + e( 97 - 97) = 46.98712 eV 1 --> A + e( 98 - 98) = 48.51969 eV 1 --> A + e( 99 -100) = 48.71544 eV 2 --> 2 A + e(101 -101) = 50.99302 eV 1 --> A + e(102 -102) = 52.42907 eV 1 --> A + e(103 -104) = 53.31498 eV 2 --> 2 A + e(105 -105) = 53.47850 eV 1 --> A + e(106 -107) = 53.48066 eV 2 --> 2 A + e(108 -108) = 53.69121 eV 1 --> A + e(109 -110) = 53.70431 eV 2 --> 2 A + e(111 -111) = 54.39085 eV 1 --> A + e(112 -112) = 54.54608 eV 1 --> A + e(113 -113) = 54.91187 eV 1 --> A + e(114 -115) = 55.29275 eV 2 --> 2 A + e(116 -117) = 55.45412 eV 2 --> 2 A + e(118 -118) = 55.51262 eV 1 --> A + e(119 -119) = 56.00956 eV 1 --> A + e(120 -120) = 57.67826 eV 1 --> A + e(121 -121) = 57.68489 eV 1 --> A + e(122 -122) = 57.97803 eV 1 --> A + e(123 -123) = 58.04726 eV 1 --> A + e(124 -125) = 58.09455 eV 2 --> 2 A + e(126 -126) = 58.37085 eV 1 --> A + e(127 -128) = 58.54898 eV 2 --> 2 A + e(129 -129) = 58.65664 eV 1 --> A + e(130 -131) = 60.07054 eV 2 --> 2 A + e(132 -132) = 60.76722 eV 1 --> A + e(133 -133) = 62.77885 eV 1 --> A + e(134 -135) = 63.65986 eV 2 --> 2 A + e(136 -136) = 64.42661 eV 1 --> A + e(137 -138) = 64.72251 eV 2 --> 2 A + e(139 -140) = 65.46180 eV 2 --> 2 A + e(141 -141) = 65.93773 eV 1 --> A + e(142 -142) = 66.83202 eV 1 --> A + e(143 -144) = 67.27055 eV 2 --> 2 A + e(145 -145) = 67.42864 eV 1 --> A + e(146 -147) = 67.93366 eV 2 --> 2 A + e(148 -148) = 67.93872 eV 1 --> A + e(149 -149) = 68.26130 eV 1 --> A + e(150 -150) = 68.27428 eV 1 --> A + e(151 -152) = 68.45233 eV 2 --> 2 A + e(153 -153) = 69.02823 eV 1 --> A + e(154 -154) = 69.76145 eV 1 --> A + e(155 -155) = 70.13296 eV 1 --> A + e(156 -156) = 70.48113 eV 1 --> A + e(157 -157) = 71.13515 eV 1 --> A + e(158 -158) = 71.18977 eV 1 --> A + e(159 -159) = 71.25738 eV 1 --> A + e(160 -160) = 71.54380 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17917, 0.50000, 0.07083 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.50226 eV 1 --> A + e( 2 - 3) = -5.49871 eV 2 --> 2 A + e( 4 - 4) = -4.24958 eV 1 --> A + e( 5 - 5) = -2.42563 eV 1 --> A + e( 6 - 6) = -1.36283 eV 1 --> A + e( 7 - 8) = -0.39411 eV 2 --> 2 A + e( 9 - 10) = 2.24562 eV 2 --> 2 A + e( 11 - 11) = 2.92675 eV 1 --> A + e( 12 - 12) = 3.89070 eV 1 --> A + e( 13 - 13) = 4.32341 eV 1 --> A + e( 14 - 15) = 4.77380 eV 2 --> 2 A + e( 16 - 16) = 5.23132 eV 1 --> A + e( 17 - 17) = 5.59022 eV 1 --> A + e( 18 - 18) = 6.73884 eV 1 --> A + e( 19 - 19) = 6.87216 eV 1 --> A + e( 20 - 21) = 7.05817 eV 2 --> 2 A + e( 22 - 23) = 7.08482 eV 2 --> 2 A + e( 24 - 24) = 7.83135 eV 1 --> A + e( 25 - 25) = 8.64892 eV 1 --> A + e( 26 - 26) = 8.82794 eV 1 --> A + e( 27 - 28) = 8.86708 eV 2 --> 2 A + e( 29 - 29) = 9.81088 eV 1 --> A + e( 30 - 31) = 10.15886 eV 2 --> 2 A + e( 32 - 32) = 11.40009 eV 1 --> A + e( 33 - 34) = 19.14060 eV 2 --> 2 A + e( 35 - 35) = 20.52164 eV 1 --> A + e( 36 - 36) = 20.99363 eV 1 --> A + e( 37 - 37) = 21.12623 eV 1 --> A + e( 38 - 39) = 22.37161 eV 2 --> 2 A + e( 40 - 40) = 22.37362 eV 1 --> A + e( 41 - 41) = 22.39890 eV 1 --> A + e( 42 - 42) = 22.84581 eV 1 --> A + e( 43 - 43) = 23.22161 eV 1 --> A + e( 44 - 44) = 23.93761 eV 1 --> A + e( 45 - 46) = 24.01593 eV 2 --> 2 A + e( 47 - 48) = 24.16102 eV 2 --> 2 A + e( 49 - 50) = 24.62226 eV 2 --> 2 A + e( 51 - 52) = 24.89999 eV 2 --> 2 A + e( 53 - 53) = 25.23801 eV 1 --> A + e( 54 - 54) = 25.27126 eV 1 --> A + e( 55 - 55) = 25.87694 eV 1 --> A + e( 56 - 56) = 26.18321 eV 1 --> A + e( 57 - 58) = 26.46883 eV 2 --> 2 A + e( 59 - 59) = 26.62479 eV 1 --> A + e( 60 - 61) = 27.39793 eV 2 --> 2 A + e( 62 - 62) = 27.74291 eV 1 --> A + e( 63 - 63) = 27.74538 eV 1 --> A + e( 64 - 64) = 27.83609 eV 1 --> A + e( 65 - 65) = 30.55000 eV 1 --> A + e( 66 - 67) = 32.12692 eV 2 --> 2 A + e( 68 - 68) = 32.57062 eV 1 --> A + e( 69 - 69) = 33.75131 eV 1 --> A + e( 70 - 71) = 34.06370 eV 2 --> 2 A + e( 72 - 72) = 34.52114 eV 1 --> A + e( 73 - 73) = 34.59174 eV 1 --> A + e( 74 - 74) = 34.75247 eV 1 --> A + e( 75 - 76) = 35.23714 eV 2 --> 2 A + e( 77 - 77) = 35.77494 eV 1 --> A + e( 78 - 78) = 36.39324 eV 1 --> A + e( 79 - 80) = 36.44264 eV 2 --> 2 A + e( 81 - 81) = 37.57575 eV 1 --> A + e( 82 - 82) = 38.69252 eV 1 --> A + e( 83 - 83) = 39.37444 eV 1 --> A + e( 84 - 84) = 39.70187 eV 1 --> A + e( 85 - 86) = 40.48341 eV 2 --> 2 A + e( 87 - 88) = 41.03830 eV 2 --> 2 A + e( 89 - 90) = 44.30981 eV 2 --> 2 A + e( 91 - 92) = 45.54921 eV 2 --> 2 A + e( 93 - 93) = 46.32171 eV 1 --> A + e( 94 - 94) = 46.42215 eV 1 --> A + e( 95 - 95) = 46.45346 eV 1 --> A + e( 96 - 96) = 46.83718 eV 1 --> A + e( 97 - 97) = 47.00225 eV 1 --> A + e( 98 - 98) = 48.41498 eV 1 --> A + e( 99 -100) = 48.61385 eV 2 --> 2 A + e(101 -101) = 51.08804 eV 1 --> A + e(102 -102) = 52.43295 eV 1 --> A + e(103 -104) = 53.32206 eV 2 --> 2 A + e(105 -105) = 53.42470 eV 1 --> A + e(106 -107) = 53.59467 eV 2 --> 2 A + e(108 -109) = 53.65684 eV 2 --> 2 A + e(110 -110) = 53.67715 eV 1 --> A + e(111 -111) = 54.41733 eV 1 --> A + e(112 -112) = 54.54740 eV 1 --> A + e(113 -113) = 54.94304 eV 1 --> A + e(114 -115) = 55.29166 eV 2 --> 2 A + e(116 -117) = 55.43764 eV 2 --> 2 A + e(118 -118) = 55.59726 eV 1 --> A + e(119 -119) = 55.96949 eV 1 --> A + e(120 -120) = 57.69774 eV 1 --> A + e(121 -121) = 57.70358 eV 1 --> A + e(122 -122) = 57.89927 eV 1 --> A + e(123 -124) = 58.06633 eV 2 --> 2 A + e(125 -125) = 58.10719 eV 1 --> A + e(126 -126) = 58.32962 eV 1 --> A + e(127 -128) = 58.53962 eV 2 --> 2 A + e(129 -129) = 58.67755 eV 1 --> A + e(130 -131) = 60.02876 eV 2 --> 2 A + e(132 -132) = 60.52465 eV 1 --> A + e(133 -133) = 62.88262 eV 1 --> A + e(134 -135) = 63.76204 eV 2 --> 2 A + e(136 -136) = 64.50010 eV 1 --> A + e(137 -138) = 64.73386 eV 2 --> 2 A + e(139 -140) = 65.51725 eV 2 --> 2 A + e(141 -141) = 66.06649 eV 1 --> A + e(142 -142) = 66.78732 eV 1 --> A + e(143 -144) = 67.23323 eV 2 --> 2 A + e(145 -145) = 67.38007 eV 1 --> A + e(146 -147) = 67.95879 eV 2 --> 2 A + e(148 -148) = 67.96363 eV 1 --> A + e(149 -149) = 68.14173 eV 1 --> A + e(150 -150) = 68.22822 eV 1 --> A + e(151 -152) = 68.46654 eV 2 --> 2 A + e(153 -153) = 69.04800 eV 1 --> A + e(154 -154) = 69.63318 eV 1 --> A + e(155 -155) = 70.03814 eV 1 --> A + e(156 -156) = 70.41811 eV 1 --> A + e(157 -157) = 71.08874 eV 1 --> A + e(158 -158) = 71.19316 eV 1 --> A + e(159 -159) = 71.31484 eV 1 --> A + e(160 -160) = 71.52629 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18333, 0.50000, 0.06667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.49379 eV 1 --> A + e( 2 - 3) = -5.49037 eV 2 --> 2 A + e( 4 - 4) = -4.31398 eV 1 --> A + e( 5 - 5) = -2.35097 eV 1 --> A + e( 6 - 6) = -1.35489 eV 1 --> A + e( 7 - 8) = -0.43313 eV 2 --> 2 A + e( 9 - 10) = 2.28987 eV 2 --> 2 A + e( 11 - 11) = 2.92876 eV 1 --> A + e( 12 - 12) = 3.83260 eV 1 --> A + e( 13 - 13) = 4.32957 eV 1 --> A + e( 14 - 15) = 4.74853 eV 2 --> 2 A + e( 16 - 16) = 5.18225 eV 1 --> A + e( 17 - 17) = 5.66197 eV 1 --> A + e( 18 - 18) = 6.80339 eV 1 --> A + e( 19 - 19) = 6.87247 eV 1 --> A + e( 20 - 21) = 7.05832 eV 2 --> 2 A + e( 22 - 23) = 7.12443 eV 2 --> 2 A + e( 24 - 24) = 7.83341 eV 1 --> A + e( 25 - 25) = 8.60407 eV 1 --> A + e( 26 - 26) = 8.78861 eV 1 --> A + e( 27 - 28) = 8.80529 eV 2 --> 2 A + e( 29 - 29) = 9.85384 eV 1 --> A + e( 30 - 31) = 10.18578 eV 2 --> 2 A + e( 32 - 32) = 11.36251 eV 1 --> A + e( 33 - 34) = 19.17791 eV 2 --> 2 A + e( 35 - 35) = 20.57508 eV 1 --> A + e( 36 - 36) = 20.93004 eV 1 --> A + e( 37 - 37) = 21.06687 eV 1 --> A + e( 38 - 39) = 22.33927 eV 2 --> 2 A + e( 40 - 40) = 22.36414 eV 1 --> A + e( 41 - 41) = 22.41940 eV 1 --> A + e( 42 - 42) = 22.92366 eV 1 --> A + e( 43 - 43) = 23.24642 eV 1 --> A + e( 44 - 44) = 23.99487 eV 1 --> A + e( 45 - 46) = 24.03939 eV 2 --> 2 A + e( 47 - 48) = 24.12406 eV 2 --> 2 A + e( 49 - 50) = 24.64155 eV 2 --> 2 A + e( 51 - 52) = 24.91634 eV 2 --> 2 A + e( 53 - 53) = 25.22201 eV 1 --> A + e( 54 - 54) = 25.22456 eV 1 --> A + e( 55 - 55) = 25.91074 eV 1 --> A + e( 56 - 56) = 26.11415 eV 1 --> A + e( 57 - 58) = 26.45062 eV 2 --> 2 A + e( 59 - 59) = 26.55916 eV 1 --> A + e( 60 - 61) = 27.43846 eV 2 --> 2 A + e( 62 - 62) = 27.68848 eV 1 --> A + e( 63 - 63) = 27.75452 eV 1 --> A + e( 64 - 64) = 27.88300 eV 1 --> A + e( 65 - 65) = 30.59347 eV 1 --> A + e( 66 - 67) = 32.09955 eV 2 --> 2 A + e( 68 - 68) = 32.48367 eV 1 --> A + e( 69 - 69) = 33.77507 eV 1 --> A + e( 70 - 71) = 34.06675 eV 2 --> 2 A + e( 72 - 72) = 34.56810 eV 1 --> A + e( 73 - 73) = 34.60741 eV 1 --> A + e( 74 - 74) = 34.71517 eV 1 --> A + e( 75 - 76) = 35.22816 eV 2 --> 2 A + e( 77 - 77) = 35.81445 eV 1 --> A + e( 78 - 78) = 36.39606 eV 1 --> A + e( 79 - 80) = 36.43975 eV 2 --> 2 A + e( 81 - 81) = 37.63982 eV 1 --> A + e( 82 - 82) = 38.74434 eV 1 --> A + e( 83 - 83) = 39.36121 eV 1 --> A + e( 84 - 84) = 39.71388 eV 1 --> A + e( 85 - 86) = 40.40075 eV 2 --> 2 A + e( 87 - 88) = 40.97997 eV 2 --> 2 A + e( 89 - 90) = 44.43515 eV 2 --> 2 A + e( 91 - 92) = 45.60523 eV 2 --> 2 A + e( 93 - 93) = 46.33641 eV 1 --> A + e( 94 - 94) = 46.43343 eV 1 --> A + e( 95 - 95) = 46.44053 eV 1 --> A + e( 96 - 96) = 46.81665 eV 1 --> A + e( 97 - 97) = 47.01477 eV 1 --> A + e( 98 - 98) = 48.31069 eV 1 --> A + e( 99 -100) = 48.50962 eV 2 --> 2 A + e(101 -101) = 51.18220 eV 1 --> A + e(102 -102) = 52.43724 eV 1 --> A + e(103 -104) = 53.32921 eV 2 --> 2 A + e(105 -105) = 53.37478 eV 1 --> A + e(106 -107) = 53.60559 eV 2 --> 2 A + e(108 -108) = 53.66220 eV 1 --> A + e(109 -110) = 53.71092 eV 2 --> 2 A + e(111 -111) = 54.44579 eV 1 --> A + e(112 -112) = 54.55058 eV 1 --> A + e(113 -113) = 54.97166 eV 1 --> A + e(114 -115) = 55.29255 eV 2 --> 2 A + e(116 -117) = 55.42165 eV 2 --> 2 A + e(118 -118) = 55.68630 eV 1 --> A + e(119 -119) = 55.92647 eV 1 --> A + e(120 -120) = 57.71869 eV 1 --> A + e(121 -121) = 57.72357 eV 1 --> A + e(122 -122) = 57.81823 eV 1 --> A + e(123 -124) = 58.03567 eV 2 --> 2 A + e(125 -125) = 58.17003 eV 1 --> A + e(126 -126) = 58.28633 eV 1 --> A + e(127 -128) = 58.52933 eV 2 --> 2 A + e(129 -129) = 58.69645 eV 1 --> A + e(130 -131) = 59.98555 eV 2 --> 2 A + e(132 -132) = 60.28189 eV 1 --> A + e(133 -133) = 62.99080 eV 1 --> A + e(134 -135) = 63.86723 eV 2 --> 2 A + e(136 -136) = 64.57800 eV 1 --> A + e(137 -138) = 64.74617 eV 2 --> 2 A + e(139 -140) = 65.57638 eV 2 --> 2 A + e(141 -141) = 66.18025 eV 1 --> A + e(142 -142) = 66.73936 eV 1 --> A + e(143 -144) = 67.19485 eV 2 --> 2 A + e(145 -145) = 67.32428 eV 1 --> A + e(146 -147) = 67.98568 eV 2 --> 2 A + e(148 -148) = 67.98952 eV 1 --> A + e(149 -149) = 68.00040 eV 1 --> A + e(150 -150) = 68.19282 eV 1 --> A + e(151 -152) = 68.48232 eV 2 --> 2 A + e(153 -153) = 69.06841 eV 1 --> A + e(154 -154) = 69.51600 eV 1 --> A + e(155 -155) = 69.94889 eV 1 --> A + e(156 -156) = 70.35001 eV 1 --> A + e(157 -157) = 70.98457 eV 1 --> A + e(158 -158) = 71.25538 eV 1 --> A + e(159 -159) = 71.37645 eV 1 --> A + e(160 -160) = 71.50681 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18750, 0.50000, 0.06250 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.48472 eV 1 --> A + e( 2 - 3) = -5.48147 eV 2 --> 2 A + e( 4 - 4) = -4.37788 eV 1 --> A + e( 5 - 5) = -2.27612 eV 1 --> A + e( 6 - 6) = -1.34633 eV 1 --> A + e( 7 - 8) = -0.47344 eV 2 --> 2 A + e( 9 - 10) = 2.33541 eV 2 --> 2 A + e( 11 - 11) = 2.93081 eV 1 --> A + e( 12 - 12) = 3.77435 eV 1 --> A + e( 13 - 13) = 4.33682 eV 1 --> A + e( 14 - 15) = 4.72303 eV 2 --> 2 A + e( 16 - 16) = 5.13325 eV 1 --> A + e( 17 - 17) = 5.73417 eV 1 --> A + e( 18 - 18) = 6.86833 eV 1 --> A + e( 19 - 19) = 6.87272 eV 1 --> A + e( 20 - 21) = 7.05810 eV 2 --> 2 A + e( 22 - 23) = 7.16572 eV 2 --> 2 A + e( 24 - 24) = 7.83558 eV 1 --> A + e( 25 - 25) = 8.55931 eV 1 --> A + e( 26 - 27) = 8.74193 eV 2 --> 2 A + e( 28 - 28) = 8.74672 eV 1 --> A + e( 29 - 29) = 9.89656 eV 1 --> A + e( 30 - 31) = 10.21177 eV 2 --> 2 A + e( 32 - 32) = 11.32193 eV 1 --> A + e( 33 - 34) = 19.21746 eV 2 --> 2 A + e( 35 - 35) = 20.63123 eV 1 --> A + e( 36 - 36) = 20.86709 eV 1 --> A + e( 37 - 37) = 21.00543 eV 1 --> A + e( 38 - 39) = 22.30630 eV 2 --> 2 A + e( 40 - 40) = 22.32935 eV 1 --> A + e( 41 - 41) = 22.46722 eV 1 --> A + e( 42 - 42) = 23.00189 eV 1 --> A + e( 43 - 43) = 23.27031 eV 1 --> A + e( 44 - 44) = 24.05225 eV 1 --> A + e( 45 - 46) = 24.06226 eV 2 --> 2 A + e( 47 - 48) = 24.08655 eV 2 --> 2 A + e( 49 - 50) = 24.66210 eV 2 --> 2 A + e( 51 - 52) = 24.93170 eV 2 --> 2 A + e( 53 - 53) = 25.17018 eV 1 --> A + e( 54 - 54) = 25.21220 eV 1 --> A + e( 55 - 55) = 25.94446 eV 1 --> A + e( 56 - 56) = 26.04507 eV 1 --> A + e( 57 - 58) = 26.43453 eV 2 --> 2 A + e( 59 - 59) = 26.49009 eV 1 --> A + e( 60 - 61) = 27.47872 eV 2 --> 2 A + e( 62 - 62) = 27.63070 eV 1 --> A + e( 63 - 63) = 27.76412 eV 1 --> A + e( 64 - 64) = 27.92692 eV 1 --> A + e( 65 - 65) = 30.64021 eV 1 --> A + e( 66 - 67) = 32.07065 eV 2 --> 2 A + e( 68 - 68) = 32.39685 eV 1 --> A + e( 69 - 69) = 33.79934 eV 1 --> A + e( 70 - 71) = 34.06974 eV 2 --> 2 A + e( 72 - 72) = 34.61256 eV 1 --> A + e( 73 - 73) = 34.62407 eV 1 --> A + e( 74 - 74) = 34.67808 eV 1 --> A + e( 75 - 76) = 35.21818 eV 2 --> 2 A + e( 77 - 77) = 35.85329 eV 1 --> A + e( 78 - 78) = 36.39817 eV 1 --> A + e( 79 - 80) = 36.43658 eV 2 --> 2 A + e( 81 - 81) = 37.70823 eV 1 --> A + e( 82 - 82) = 38.79829 eV 1 --> A + e( 83 - 83) = 39.34818 eV 1 --> A + e( 84 - 84) = 39.72595 eV 1 --> A + e( 85 - 86) = 40.31809 eV 2 --> 2 A + e( 87 - 88) = 40.91996 eV 2 --> 2 A + e( 89 - 90) = 44.56353 eV 2 --> 2 A + e( 91 - 92) = 45.66215 eV 2 --> 2 A + e( 93 - 93) = 46.35201 eV 1 --> A + e( 94 - 94) = 46.42853 eV 1 --> A + e( 95 - 95) = 46.44554 eV 1 --> A + e( 96 - 96) = 46.79483 eV 1 --> A + e( 97 - 97) = 47.02455 eV 1 --> A + e( 98 - 98) = 48.20691 eV 1 --> A + e( 99 -100) = 48.40288 eV 2 --> 2 A + e(101 -101) = 51.27550 eV 1 --> A + e(102 -102) = 52.44196 eV 1 --> A + e(103 -103) = 53.32927 eV 1 --> A + e(104 -105) = 53.33618 eV 2 --> 2 A + e(106 -107) = 53.55089 eV 2 --> 2 A + e(108 -108) = 53.64595 eV 1 --> A + e(109 -110) = 53.82810 eV 2 --> 2 A + e(111 -111) = 54.47591 eV 1 --> A + e(112 -112) = 54.55636 eV 1 --> A + e(113 -113) = 54.99671 eV 1 --> A + e(114 -115) = 55.29603 eV 2 --> 2 A + e(116 -117) = 55.40633 eV 2 --> 2 A + e(118 -118) = 55.77765 eV 1 --> A + e(119 -119) = 55.88022 eV 1 --> A + e(120 -120) = 57.73469 eV 1 --> A + e(121 -121) = 57.74106 eV 1 --> A + e(122 -122) = 57.74278 eV 1 --> A + e(123 -124) = 58.00339 eV 2 --> 2 A + e(125 -125) = 58.23499 eV 1 --> A + e(126 -126) = 58.24092 eV 1 --> A + e(127 -128) = 58.51801 eV 2 --> 2 A + e(129 -129) = 58.71862 eV 1 --> A + e(130 -131) = 59.94145 eV 2 --> 2 A + e(132 -132) = 60.03912 eV 1 --> A + e(133 -133) = 63.10294 eV 1 --> A + e(134 -135) = 63.97487 eV 2 --> 2 A + e(136 -136) = 64.66008 eV 1 --> A + e(137 -138) = 64.75922 eV 2 --> 2 A + e(139 -140) = 65.63893 eV 2 --> 2 A + e(141 -141) = 66.27820 eV 1 --> A + e(142 -142) = 66.68818 eV 1 --> A + e(143 -144) = 67.15630 eV 2 --> 2 A + e(145 -145) = 67.26048 eV 1 --> A + e(146 -146) = 67.85143 eV 1 --> A + e(147 -148) = 68.01412 eV 2 --> 2 A + e(149 -149) = 68.01668 eV 1 --> A + e(150 -150) = 68.15459 eV 1 --> A + e(151 -152) = 68.50004 eV 2 --> 2 A + e(153 -153) = 69.08306 eV 1 --> A + e(154 -154) = 69.41050 eV 1 --> A + e(155 -155) = 69.87046 eV 1 --> A + e(156 -156) = 70.27569 eV 1 --> A + e(157 -157) = 70.87752 eV 1 --> A + e(158 -158) = 71.32169 eV 1 --> A + e(159 -159) = 71.44200 eV 1 --> A + e(160 -160) = 71.48538 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19167, 0.50000, 0.05833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.47486 eV 1 --> A + e( 2 - 3) = -5.47183 eV 2 --> 2 A + e( 4 - 4) = -4.44127 eV 1 --> A + e( 5 - 5) = -2.20108 eV 1 --> A + e( 6 - 6) = -1.33696 eV 1 --> A + e( 7 - 8) = -0.51487 eV 2 --> 2 A + e( 9 - 10) = 2.38195 eV 2 --> 2 A + e( 11 - 11) = 2.93312 eV 1 --> A + e( 12 - 12) = 3.71661 eV 1 --> A + e( 13 - 13) = 4.34506 eV 1 --> A + e( 14 - 15) = 4.69753 eV 2 --> 2 A + e( 16 - 16) = 5.08503 eV 1 --> A + e( 17 - 17) = 5.80681 eV 1 --> A + e( 18 - 18) = 6.87302 eV 1 --> A + e( 19 - 19) = 6.93363 eV 1 --> A + e( 20 - 21) = 7.05744 eV 2 --> 2 A + e( 22 - 23) = 7.20853 eV 2 --> 2 A + e( 24 - 24) = 7.83800 eV 1 --> A + e( 25 - 25) = 8.51465 eV 1 --> A + e( 26 - 27) = 8.67861 eV 2 --> 2 A + e( 28 - 28) = 8.70277 eV 1 --> A + e( 29 - 29) = 9.93904 eV 1 --> A + e( 30 - 31) = 10.23704 eV 2 --> 2 A + e( 32 - 32) = 11.27974 eV 1 --> A + e( 33 - 34) = 19.25923 eV 2 --> 2 A + e( 35 - 35) = 20.69142 eV 1 --> A + e( 36 - 36) = 20.80479 eV 1 --> A + e( 37 - 37) = 20.94473 eV 1 --> A + e( 38 - 39) = 22.27285 eV 2 --> 2 A + e( 40 - 40) = 22.29453 eV 1 --> A + e( 41 - 41) = 22.51884 eV 1 --> A + e( 42 - 42) = 23.08050 eV 1 --> A + e( 43 - 43) = 23.29325 eV 1 --> A + e( 44 - 45) = 24.04888 eV 2 --> 2 A + e( 46 - 47) = 24.08429 eV 2 --> 2 A + e( 48 - 48) = 24.11328 eV 1 --> A + e( 49 - 50) = 24.68446 eV 2 --> 2 A + e( 51 - 52) = 24.94646 eV 2 --> 2 A + e( 53 - 53) = 25.11662 eV 1 --> A + e( 54 - 54) = 25.20097 eV 1 --> A + e( 55 - 55) = 25.97602 eV 1 --> A + e( 56 - 56) = 25.97867 eV 1 --> A + e( 57 - 57) = 26.41781 eV 1 --> A + e( 58 - 59) = 26.42068 eV 2 --> 2 A + e( 60 - 61) = 27.51861 eV 2 --> 2 A + e( 62 - 62) = 27.57210 eV 1 --> A + e( 63 - 63) = 27.77614 eV 1 --> A + e( 64 - 64) = 27.96755 eV 1 --> A + e( 65 - 65) = 30.69009 eV 1 --> A + e( 66 - 67) = 32.04033 eV 2 --> 2 A + e( 68 - 68) = 32.31167 eV 1 --> A + e( 69 - 69) = 33.82395 eV 1 --> A + e( 70 - 71) = 34.07389 eV 2 --> 2 A + e( 72 - 72) = 34.64120 eV 1 --> A + e( 73 - 73) = 34.64227 eV 1 --> A + e( 74 - 74) = 34.65452 eV 1 --> A + e( 75 - 76) = 35.20836 eV 2 --> 2 A + e( 77 - 77) = 35.89177 eV 1 --> A + e( 78 - 78) = 36.40037 eV 1 --> A + e( 79 - 80) = 36.43311 eV 2 --> 2 A + e( 81 - 81) = 37.78142 eV 1 --> A + e( 82 - 82) = 38.85754 eV 1 --> A + e( 83 - 83) = 39.33541 eV 1 --> A + e( 84 - 84) = 39.73829 eV 1 --> A + e( 85 - 86) = 40.23608 eV 2 --> 2 A + e( 87 - 88) = 40.85858 eV 2 --> 2 A + e( 89 - 90) = 44.69485 eV 2 --> 2 A + e( 91 - 92) = 45.71952 eV 2 --> 2 A + e( 93 - 93) = 46.36923 eV 1 --> A + e( 94 - 94) = 46.41750 eV 1 --> A + e( 95 - 95) = 46.45859 eV 1 --> A + e( 96 - 96) = 46.77185 eV 1 --> A + e( 97 - 97) = 47.03130 eV 1 --> A + e( 98 - 98) = 48.10370 eV 1 --> A + e( 99 -100) = 48.29475 eV 2 --> 2 A + e(101 -101) = 51.36798 eV 1 --> A + e(102 -102) = 52.44739 eV 1 --> A + e(103 -103) = 53.28853 eV 1 --> A + e(104 -105) = 53.34339 eV 2 --> 2 A + e(106 -107) = 53.49305 eV 2 --> 2 A + e(108 -108) = 53.62963 eV 1 --> A + e(109 -110) = 53.94559 eV 2 --> 2 A + e(111 -111) = 54.50833 eV 1 --> A + e(112 -112) = 54.56467 eV 1 --> A + e(113 -113) = 55.01897 eV 1 --> A + e(114 -115) = 55.30363 eV 2 --> 2 A + e(116 -117) = 55.39169 eV 2 --> 2 A + e(118 -118) = 55.83175 eV 1 --> A + e(119 -119) = 55.87222 eV 1 --> A + e(120 -120) = 57.65041 eV 1 --> A + e(121 -121) = 57.76475 eV 1 --> A + e(122 -122) = 57.77052 eV 1 --> A + e(123 -124) = 57.96969 eV 2 --> 2 A + e(125 -125) = 58.19538 eV 1 --> A + e(126 -126) = 58.30190 eV 1 --> A + e(127 -128) = 58.50572 eV 2 --> 2 A + e(129 -129) = 58.74496 eV 1 --> A + e(130 -130) = 59.79645 eV 1 --> A + e(131 -132) = 59.89656 eV 2 --> 2 A + e(133 -133) = 63.21874 eV 1 --> A + e(134 -135) = 64.08438 eV 2 --> 2 A + e(136 -136) = 64.74623 eV 1 --> A + e(137 -138) = 64.77363 eV 2 --> 2 A + e(139 -140) = 65.70446 eV 2 --> 2 A + e(141 -141) = 66.36023 eV 1 --> A + e(142 -142) = 66.63433 eV 1 --> A + e(143 -144) = 67.11830 eV 2 --> 2 A + e(145 -145) = 67.18831 eV 1 --> A + e(146 -146) = 67.69555 eV 1 --> A + e(147 -148) = 68.04434 eV 2 --> 2 A + e(149 -149) = 68.04514 eV 1 --> A + e(150 -150) = 68.11491 eV 1 --> A + e(151 -152) = 68.51975 eV 2 --> 2 A + e(153 -153) = 69.08174 eV 1 --> A + e(154 -154) = 69.31730 eV 1 --> A + e(155 -155) = 69.81462 eV 1 --> A + e(156 -156) = 70.19844 eV 1 --> A + e(157 -157) = 70.76816 eV 1 --> A + e(158 -158) = 71.39205 eV 1 --> A + e(159 -160) = 71.46208 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19583, 0.50000, 0.05417 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.46452 eV 1 --> A + e( 2 - 3) = -5.46163 eV 2 --> 2 A + e( 4 - 4) = -4.50395 eV 1 --> A + e( 5 - 5) = -2.12590 eV 1 --> A + e( 6 - 6) = -1.32723 eV 1 --> A + e( 7 - 8) = -0.55721 eV 2 --> 2 A + e( 9 - 10) = 2.42922 eV 2 --> 2 A + e( 11 - 11) = 2.93541 eV 1 --> A + e( 12 - 12) = 3.65939 eV 1 --> A + e( 13 - 13) = 4.35340 eV 1 --> A + e( 14 - 15) = 4.67227 eV 2 --> 2 A + e( 16 - 16) = 5.03761 eV 1 --> A + e( 17 - 17) = 5.87946 eV 1 --> A + e( 18 - 18) = 6.87327 eV 1 --> A + e( 19 - 19) = 6.99924 eV 1 --> A + e( 20 - 21) = 7.05619 eV 2 --> 2 A + e( 22 - 23) = 7.25271 eV 2 --> 2 A + e( 24 - 24) = 7.84043 eV 1 --> A + e( 25 - 25) = 8.47010 eV 1 --> A + e( 26 - 27) = 8.61458 eV 2 --> 2 A + e( 28 - 28) = 8.65658 eV 1 --> A + e( 29 - 29) = 9.98104 eV 1 --> A + e( 30 - 31) = 10.26128 eV 2 --> 2 A + e( 32 - 32) = 11.23537 eV 1 --> A + e( 33 - 34) = 19.30293 eV 2 --> 2 A + e( 35 - 35) = 20.74278 eV 1 --> A + e( 36 - 36) = 20.75480 eV 1 --> A + e( 37 - 37) = 20.88103 eV 1 --> A + e( 38 - 39) = 22.23905 eV 2 --> 2 A + e( 40 - 40) = 22.25971 eV 1 --> A + e( 41 - 41) = 22.57311 eV 1 --> A + e( 42 - 42) = 23.15948 eV 1 --> A + e( 43 - 43) = 23.31478 eV 1 --> A + e( 44 - 45) = 24.01043 eV 2 --> 2 A + e( 46 - 47) = 24.10503 eV 2 --> 2 A + e( 48 - 48) = 24.17455 eV 1 --> A + e( 49 - 50) = 24.70832 eV 2 --> 2 A + e( 51 - 52) = 24.95985 eV 2 --> 2 A + e( 53 - 53) = 25.06084 eV 1 --> A + e( 54 - 54) = 25.19077 eV 1 --> A + e( 55 - 55) = 25.90681 eV 1 --> A + e( 56 - 56) = 26.01337 eV 1 --> A + e( 57 - 57) = 26.34253 eV 1 --> A + e( 58 - 59) = 26.40989 eV 2 --> 2 A + e( 60 - 60) = 27.50872 eV 1 --> A + e( 61 - 62) = 27.55730 eV 2 --> 2 A + e( 63 - 63) = 27.78829 eV 1 --> A + e( 64 - 64) = 28.00452 eV 1 --> A + e( 65 - 65) = 30.74147 eV 1 --> A + e( 66 - 67) = 32.00877 eV 2 --> 2 A + e( 68 - 68) = 32.22856 eV 1 --> A + e( 69 - 69) = 33.84875 eV 1 --> A + e( 70 - 71) = 34.07758 eV 2 --> 2 A + e( 72 - 72) = 34.60353 eV 1 --> A + e( 73 - 73) = 34.66115 eV 1 --> A + e( 74 - 74) = 34.69427 eV 1 --> A + e( 75 - 76) = 35.19733 eV 2 --> 2 A + e( 77 - 77) = 35.92981 eV 1 --> A + e( 78 - 78) = 36.40168 eV 1 --> A + e( 79 - 80) = 36.42952 eV 2 --> 2 A + e( 81 - 81) = 37.85893 eV 1 --> A + e( 82 - 82) = 38.92003 eV 1 --> A + e( 83 - 83) = 39.32265 eV 1 --> A + e( 84 - 84) = 39.75094 eV 1 --> A + e( 85 - 86) = 40.15437 eV 2 --> 2 A + e( 87 - 88) = 40.79602 eV 2 --> 2 A + e( 89 - 90) = 44.82871 eV 2 --> 2 A + e( 91 - 92) = 45.77664 eV 2 --> 2 A + e( 93 - 93) = 46.38708 eV 1 --> A + e( 94 - 94) = 46.40742 eV 1 --> A + e( 95 - 95) = 46.47255 eV 1 --> A + e( 96 - 96) = 46.74762 eV 1 --> A + e( 97 - 97) = 47.03464 eV 1 --> A + e( 98 - 98) = 48.00100 eV 1 --> A + e( 99 -100) = 48.18514 eV 2 --> 2 A + e(101 -101) = 51.45968 eV 1 --> A + e(102 -102) = 52.45330 eV 1 --> A + e(103 -103) = 53.25292 eV 1 --> A + e(104 -105) = 53.35026 eV 2 --> 2 A + e(106 -107) = 53.43246 eV 2 --> 2 A + e(108 -108) = 53.61229 eV 1 --> A + e(109 -110) = 54.06134 eV 2 --> 2 A + e(111 -111) = 54.54259 eV 1 --> A + e(112 -112) = 54.57543 eV 1 --> A + e(113 -113) = 55.03863 eV 1 --> A + e(114 -115) = 55.31587 eV 2 --> 2 A + e(116 -117) = 55.37762 eV 2 --> 2 A + e(118 -118) = 55.78018 eV 1 --> A + e(119 -119) = 55.96991 eV 1 --> A + e(120 -120) = 57.56508 eV 1 --> A + e(121 -121) = 57.78941 eV 1 --> A + e(122 -122) = 57.79410 eV 1 --> A + e(123 -124) = 57.93507 eV 2 --> 2 A + e(125 -125) = 58.14726 eV 1 --> A + e(126 -126) = 58.37036 eV 1 --> A + e(127 -128) = 58.49231 eV 2 --> 2 A + e(129 -129) = 58.77166 eV 1 --> A + e(130 -130) = 59.55395 eV 1 --> A + e(131 -132) = 59.85054 eV 2 --> 2 A + e(133 -133) = 63.33783 eV 1 --> A + e(134 -135) = 64.19522 eV 2 --> 2 A + e(136 -137) = 64.78884 eV 2 --> 2 A + e(138 -138) = 64.83594 eV 1 --> A + e(139 -140) = 65.77240 eV 2 --> 2 A + e(141 -141) = 66.42653 eV 1 --> A + e(142 -142) = 66.57717 eV 1 --> A + e(143 -144) = 67.08164 eV 2 --> 2 A + e(145 -145) = 67.10765 eV 1 --> A + e(146 -146) = 67.53192 eV 1 --> A + e(147 -147) = 68.07303 eV 1 --> A + e(148 -148) = 68.07472 eV 1 --> A + e(149 -150) = 68.07612 eV 2 --> 2 A + e(151 -152) = 68.54174 eV 2 --> 2 A + e(153 -153) = 69.05287 eV 1 --> A + e(154 -154) = 69.23662 eV 1 --> A + e(155 -155) = 69.79295 eV 1 --> A + e(156 -156) = 70.11517 eV 1 --> A + e(157 -157) = 70.65640 eV 1 --> A + e(158 -159) = 71.43695 eV 2 --> 2 A + e(160 -160) = 71.46627 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.50000, 0.05000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.45355 eV 1 --> A + e( 2 - 3) = -5.45083 eV 2 --> 2 A + e( 4 - 4) = -4.56633 eV 1 --> A + e( 5 - 5) = -2.05057 eV 1 --> A + e( 6 - 6) = -1.31690 eV 1 --> A + e( 7 - 8) = -0.60043 eV 2 --> 2 A + e( 9 - 10) = 2.47691 eV 2 --> 2 A + e( 11 - 11) = 2.93775 eV 1 --> A + e( 12 - 12) = 3.60269 eV 1 --> A + e( 13 - 13) = 4.36225 eV 1 --> A + e( 14 - 15) = 4.64756 eV 2 --> 2 A + e( 16 - 16) = 4.99101 eV 1 --> A + e( 17 - 17) = 5.95296 eV 1 --> A + e( 18 - 18) = 6.87347 eV 1 --> A + e( 19 - 20) = 7.05421 eV 2 --> 2 A + e( 21 - 21) = 7.06523 eV 1 --> A + e( 22 - 23) = 7.29815 eV 2 --> 2 A + e( 24 - 24) = 7.84298 eV 1 --> A + e( 25 - 25) = 8.42568 eV 1 --> A + e( 26 - 27) = 8.55022 eV 2 --> 2 A + e( 28 - 28) = 8.60831 eV 1 --> A + e( 29 - 29) = 10.02298 eV 1 --> A + e( 30 - 31) = 10.28463 eV 2 --> 2 A + e( 32 - 32) = 11.18889 eV 1 --> A + e( 33 - 34) = 19.34856 eV 2 --> 2 A + e( 35 - 35) = 20.68179 eV 1 --> A + e( 36 - 36) = 20.81631 eV 1 --> A + e( 37 - 37) = 20.82126 eV 1 --> A + e( 38 - 39) = 22.20504 eV 2 --> 2 A + e( 40 - 40) = 22.22489 eV 1 --> A + e( 41 - 41) = 22.63004 eV 1 --> A + e( 42 - 42) = 23.23880 eV 1 --> A + e( 43 - 43) = 23.33562 eV 1 --> A + e( 44 - 45) = 23.97154 eV 2 --> 2 A + e( 46 - 47) = 24.12465 eV 2 --> 2 A + e( 48 - 48) = 24.23679 eV 1 --> A + e( 49 - 50) = 24.73368 eV 2 --> 2 A + e( 51 - 52) = 24.97227 eV 2 --> 2 A + e( 53 - 53) = 25.00319 eV 1 --> A + e( 54 - 54) = 25.18191 eV 1 --> A + e( 55 - 55) = 25.83783 eV 1 --> A + e( 56 - 56) = 26.04854 eV 1 --> A + e( 57 - 57) = 26.26447 eV 1 --> A + e( 58 - 59) = 26.40085 eV 2 --> 2 A + e( 60 - 60) = 27.44267 eV 1 --> A + e( 61 - 62) = 27.59609 eV 2 --> 2 A + e( 63 - 63) = 27.80065 eV 1 --> A + e( 64 - 64) = 28.03745 eV 1 --> A + e( 65 - 65) = 30.79498 eV 1 --> A + e( 66 - 67) = 31.97600 eV 2 --> 2 A + e( 68 - 68) = 32.14800 eV 1 --> A + e( 69 - 69) = 33.87361 eV 1 --> A + e( 70 - 71) = 34.08150 eV 2 --> 2 A + e( 72 - 72) = 34.56705 eV 1 --> A + e( 73 - 73) = 34.68106 eV 1 --> A + e( 74 - 74) = 34.73124 eV 1 --> A + e( 75 - 76) = 35.18563 eV 2 --> 2 A + e( 77 - 77) = 35.96737 eV 1 --> A + e( 78 - 78) = 36.40236 eV 1 --> A + e( 79 - 80) = 36.42541 eV 2 --> 2 A + e( 81 - 81) = 37.94075 eV 1 --> A + e( 82 - 82) = 38.98577 eV 1 --> A + e( 83 - 83) = 39.31055 eV 1 --> A + e( 84 - 84) = 39.76398 eV 1 --> A + e( 85 - 86) = 40.07347 eV 2 --> 2 A + e( 87 - 88) = 40.73270 eV 2 --> 2 A + e( 89 - 90) = 44.96489 eV 2 --> 2 A + e( 91 - 92) = 45.83360 eV 2 --> 2 A + e( 93 - 93) = 46.39825 eV 1 --> A + e( 94 - 94) = 46.40596 eV 1 --> A + e( 95 - 95) = 46.48743 eV 1 --> A + e( 96 - 96) = 46.72220 eV 1 --> A + e( 97 - 97) = 47.03456 eV 1 --> A + e( 98 - 98) = 47.89909 eV 1 --> A + e( 99 -100) = 48.07440 eV 2 --> 2 A + e(101 -101) = 51.55063 eV 1 --> A + e(102 -102) = 52.45981 eV 1 --> A + e(103 -103) = 53.22271 eV 1 --> A + e(104 -105) = 53.35677 eV 2 --> 2 A + e(106 -107) = 53.36949 eV 2 --> 2 A + e(108 -108) = 53.59425 eV 1 --> A + e(109 -110) = 54.17391 eV 2 --> 2 A + e(111 -111) = 54.57872 eV 1 --> A + e(112 -112) = 54.58854 eV 1 --> A + e(113 -113) = 55.05589 eV 1 --> A + e(114 -115) = 55.33460 eV 2 --> 2 A + e(116 -117) = 55.36402 eV 2 --> 2 A + e(118 -118) = 55.72587 eV 1 --> A + e(119 -119) = 56.07060 eV 1 --> A + e(120 -120) = 57.47904 eV 1 --> A + e(121 -121) = 57.81542 eV 1 --> A + e(122 -122) = 57.81882 eV 1 --> A + e(123 -124) = 57.89922 eV 2 --> 2 A + e(125 -125) = 58.09790 eV 1 --> A + e(126 -126) = 58.43998 eV 1 --> A + e(127 -128) = 58.47775 eV 2 --> 2 A + e(129 -129) = 58.79971 eV 1 --> A + e(130 -130) = 59.31175 eV 1 --> A + e(131 -132) = 59.80418 eV 2 --> 2 A + e(133 -133) = 63.45990 eV 1 --> A + e(134 -135) = 64.30696 eV 2 --> 2 A + e(136 -137) = 64.80504 eV 2 --> 2 A + e(138 -138) = 64.92908 eV 1 --> A + e(139 -140) = 65.84192 eV 2 --> 2 A + e(141 -141) = 66.47769 eV 1 --> A + e(142 -142) = 66.51712 eV 1 --> A + e(143 -143) = 67.01868 eV 1 --> A + e(144 -145) = 67.04737 eV 2 --> 2 A + e(146 -146) = 67.36423 eV 1 --> A + e(147 -147) = 68.02915 eV 1 --> A + e(148 -148) = 68.10591 eV 1 --> A + e(149 -150) = 68.10942 eV 2 --> 2 A + e(151 -152) = 68.56563 eV 2 --> 2 A + e(153 -153) = 68.99078 eV 1 --> A + e(154 -154) = 69.16838 eV 1 --> A + e(155 -155) = 69.81066 eV 1 --> A + e(156 -156) = 70.02691 eV 1 --> A + e(157 -157) = 70.54254 eV 1 --> A + e(158 -159) = 71.41027 eV 2 --> 2 A + e(160 -160) = 71.54429 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20417, 0.50000, 0.04583 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.44197 eV 1 --> A + e( 2 - 3) = -5.43941 eV 2 --> 2 A + e( 4 - 4) = -4.62820 eV 1 --> A + e( 5 - 5) = -1.97514 eV 1 --> A + e( 6 - 6) = -1.30598 eV 1 --> A + e( 7 - 8) = -0.64436 eV 2 --> 2 A + e( 9 - 10) = 2.52475 eV 2 --> 2 A + e( 11 - 11) = 2.94014 eV 1 --> A + e( 12 - 12) = 3.54650 eV 1 --> A + e( 13 - 13) = 4.37158 eV 1 --> A + e( 14 - 15) = 4.62364 eV 2 --> 2 A + e( 16 - 16) = 4.94526 eV 1 --> A + e( 17 - 17) = 6.02689 eV 1 --> A + e( 18 - 18) = 6.87362 eV 1 --> A + e( 19 - 20) = 7.05132 eV 2 --> 2 A + e( 21 - 21) = 7.13156 eV 1 --> A + e( 22 - 23) = 7.34472 eV 2 --> 2 A + e( 24 - 24) = 7.84535 eV 1 --> A + e( 25 - 25) = 8.38139 eV 1 --> A + e( 26 - 27) = 8.48579 eV 2 --> 2 A + e( 28 - 28) = 8.55806 eV 1 --> A + e( 29 - 29) = 10.06463 eV 1 --> A + e( 30 - 31) = 10.30709 eV 2 --> 2 A + e( 32 - 32) = 11.14040 eV 1 --> A + e( 33 - 34) = 19.39599 eV 2 --> 2 A + e( 35 - 35) = 20.62147 eV 1 --> A + e( 36 - 36) = 20.75051 eV 1 --> A + e( 37 - 37) = 20.89068 eV 1 --> A + e( 38 - 39) = 22.17093 eV 2 --> 2 A + e( 40 - 40) = 22.19010 eV 1 --> A + e( 41 - 41) = 22.68954 eV 1 --> A + e( 42 - 42) = 23.31847 eV 1 --> A + e( 43 - 43) = 23.35531 eV 1 --> A + e( 44 - 45) = 23.93227 eV 2 --> 2 A + e( 46 - 47) = 24.14277 eV 2 --> 2 A + e( 48 - 48) = 24.29891 eV 1 --> A + e( 49 - 50) = 24.76053 eV 2 --> 2 A + e( 51 - 51) = 24.94381 eV 1 --> A + e( 52 - 53) = 24.98372 eV 2 --> 2 A + e( 54 - 54) = 25.17430 eV 1 --> A + e( 55 - 55) = 25.76891 eV 1 --> A + e( 56 - 56) = 26.08417 eV 1 --> A + e( 57 - 57) = 26.18386 eV 1 --> A + e( 58 - 59) = 26.39437 eV 2 --> 2 A + e( 60 - 60) = 27.37413 eV 1 --> A + e( 61 - 62) = 27.63415 eV 2 --> 2 A + e( 63 - 63) = 27.81319 eV 1 --> A + e( 64 - 64) = 28.06589 eV 1 --> A + e( 65 - 65) = 30.85050 eV 1 --> A + e( 66 - 67) = 31.94222 eV 2 --> 2 A + e( 68 - 68) = 32.07047 eV 1 --> A + e( 69 - 69) = 33.89841 eV 1 --> A + e( 70 - 71) = 34.08563 eV 2 --> 2 A + e( 72 - 72) = 34.53077 eV 1 --> A + e( 73 - 73) = 34.70160 eV 1 --> A + e( 74 - 74) = 34.76576 eV 1 --> A + e( 75 - 76) = 35.17324 eV 2 --> 2 A + e( 77 - 77) = 36.00439 eV 1 --> A + e( 78 - 78) = 36.40238 eV 1 --> A + e( 79 - 80) = 36.42097 eV 2 --> 2 A + e( 81 - 81) = 38.02678 eV 1 --> A + e( 82 - 82) = 39.05465 eV 1 --> A + e( 83 - 83) = 39.29885 eV 1 --> A + e( 84 - 84) = 39.77748 eV 1 --> A + e( 85 - 86) = 39.99357 eV 2 --> 2 A + e( 87 - 88) = 40.66879 eV 2 --> 2 A + e( 89 - 90) = 45.10320 eV 2 --> 2 A + e( 91 - 92) = 45.88971 eV 2 --> 2 A + e( 93 - 93) = 46.38996 eV 1 --> A + e( 94 - 94) = 46.42516 eV 1 --> A + e( 95 - 95) = 46.50323 eV 1 --> A + e( 96 - 96) = 46.69564 eV 1 --> A + e( 97 - 97) = 47.03071 eV 1 --> A + e( 98 - 98) = 47.79790 eV 1 --> A + e( 99 -100) = 47.96279 eV 2 --> 2 A + e(101 -101) = 51.64088 eV 1 --> A + e(102 -102) = 52.46696 eV 1 --> A + e(103 -103) = 53.19821 eV 1 --> A + e(104 -105) = 53.30459 eV 2 --> 2 A + e(106 -107) = 53.36276 eV 2 --> 2 A + e(108 -108) = 53.57510 eV 1 --> A + e(109 -110) = 54.28135 eV 2 --> 2 A + e(111 -111) = 54.60392 eV 1 --> A + e(112 -112) = 54.61668 eV 1 --> A + e(113 -113) = 55.07096 eV 1 --> A + e(114 -115) = 55.35069 eV 2 --> 2 A + e(116 -117) = 55.36174 eV 2 --> 2 A + e(118 -118) = 55.66887 eV 1 --> A + e(119 -119) = 56.17417 eV 1 --> A + e(120 -120) = 57.39257 eV 1 --> A + e(121 -121) = 57.84246 eV 1 --> A + e(122 -122) = 57.84366 eV 1 --> A + e(123 -124) = 57.86263 eV 2 --> 2 A + e(125 -125) = 58.04747 eV 1 --> A + e(126 -127) = 58.46199 eV 2 --> 2 A + e(128 -128) = 58.51035 eV 1 --> A + e(129 -129) = 58.82907 eV 1 --> A + e(130 -130) = 59.06993 eV 1 --> A + e(131 -132) = 59.75716 eV 2 --> 2 A + e(133 -133) = 63.58469 eV 1 --> A + e(134 -135) = 64.41913 eV 2 --> 2 A + e(136 -137) = 64.82225 eV 2 --> 2 A + e(138 -138) = 65.02542 eV 1 --> A + e(139 -140) = 65.91193 eV 2 --> 2 A + e(141 -141) = 66.45428 eV 1 --> A + e(142 -142) = 66.51461 eV 1 --> A + e(143 -143) = 66.92193 eV 1 --> A + e(144 -145) = 67.01673 eV 2 --> 2 A + e(146 -146) = 67.19153 eV 1 --> A + e(147 -147) = 67.98335 eV 1 --> A + e(148 -148) = 68.13854 eV 1 --> A + e(149 -150) = 68.14416 eV 2 --> 2 A + e(151 -152) = 68.59171 eV 2 --> 2 A + e(153 -153) = 68.89934 eV 1 --> A + e(154 -154) = 69.11215 eV 1 --> A + e(155 -155) = 69.86310 eV 1 --> A + e(156 -156) = 69.93215 eV 1 --> A + e(157 -157) = 70.42673 eV 1 --> A + e(158 -159) = 71.38211 eV 2 --> 2 A + e(160 -160) = 71.55420 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20833, 0.50000, 0.04167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.42975 eV 1 --> A + e( 2 - 3) = -5.42737 eV 2 --> 2 A + e( 4 - 4) = -4.68955 eV 1 --> A + e( 5 - 5) = -1.89963 eV 1 --> A + e( 6 - 6) = -1.29448 eV 1 --> A + e( 7 - 8) = -0.68888 eV 2 --> 2 A + e( 9 - 10) = 2.57242 eV 2 --> 2 A + e( 11 - 11) = 2.94255 eV 1 --> A + e( 12 - 12) = 3.49083 eV 1 --> A + e( 13 - 13) = 4.38142 eV 1 --> A + e( 14 - 15) = 4.60045 eV 2 --> 2 A + e( 16 - 16) = 4.90038 eV 1 --> A + e( 17 - 17) = 6.10124 eV 1 --> A + e( 18 - 18) = 6.87371 eV 1 --> A + e( 19 - 20) = 7.04729 eV 2 --> 2 A + e( 21 - 21) = 7.19788 eV 1 --> A + e( 22 - 23) = 7.39231 eV 2 --> 2 A + e( 24 - 24) = 7.84810 eV 1 --> A + e( 25 - 25) = 8.33724 eV 1 --> A + e( 26 - 27) = 8.42156 eV 2 --> 2 A + e( 28 - 28) = 8.50594 eV 1 --> A + e( 29 - 29) = 10.10599 eV 1 --> A + e( 30 - 31) = 10.32869 eV 2 --> 2 A + e( 32 - 32) = 11.08999 eV 1 --> A + e( 33 - 34) = 19.44511 eV 2 --> 2 A + e( 35 - 35) = 20.56168 eV 1 --> A + e( 36 - 36) = 20.68420 eV 1 --> A + e( 37 - 37) = 20.96295 eV 1 --> A + e( 38 - 39) = 22.13679 eV 2 --> 2 A + e( 40 - 40) = 22.15535 eV 1 --> A + e( 41 - 41) = 22.75149 eV 1 --> A + e( 42 - 42) = 23.37380 eV 1 --> A + e( 43 - 43) = 23.39845 eV 1 --> A + e( 44 - 45) = 23.89263 eV 2 --> 2 A + e( 46 - 47) = 24.15917 eV 2 --> 2 A + e( 48 - 48) = 24.36263 eV 1 --> A + e( 49 - 50) = 24.78884 eV 2 --> 2 A + e( 51 - 51) = 24.88284 eV 1 --> A + e( 52 - 53) = 24.99423 eV 2 --> 2 A + e( 54 - 54) = 25.16798 eV 1 --> A + e( 55 - 55) = 25.69902 eV 1 --> A + e( 56 - 56) = 26.10090 eV 1 --> A + e( 57 - 57) = 26.12025 eV 1 --> A + e( 58 - 59) = 26.39051 eV 2 --> 2 A + e( 60 - 60) = 27.30324 eV 1 --> A + e( 61 - 62) = 27.67007 eV 2 --> 2 A + e( 63 - 63) = 27.82590 eV 1 --> A + e( 64 - 64) = 28.08940 eV 1 --> A + e( 65 - 65) = 30.90790 eV 1 --> A + e( 66 - 67) = 31.90748 eV 2 --> 2 A + e( 68 - 68) = 31.99650 eV 1 --> A + e( 69 - 69) = 33.92304 eV 1 --> A + e( 70 - 71) = 34.08999 eV 2 --> 2 A + e( 72 - 72) = 34.49469 eV 1 --> A + e( 73 - 73) = 34.72355 eV 1 --> A + e( 74 - 74) = 34.79747 eV 1 --> A + e( 75 - 76) = 35.16017 eV 2 --> 2 A + e( 77 - 77) = 36.04079 eV 1 --> A + e( 78 - 78) = 36.40169 eV 1 --> A + e( 79 - 80) = 36.41616 eV 2 --> 2 A + e( 81 - 81) = 38.11691 eV 1 --> A + e( 82 - 82) = 39.12652 eV 1 --> A + e( 83 - 83) = 39.28762 eV 1 --> A + e( 84 - 84) = 39.79150 eV 1 --> A + e( 85 - 86) = 39.91484 eV 2 --> 2 A + e( 87 - 88) = 40.60446 eV 2 --> 2 A + e( 89 - 90) = 45.24345 eV 2 --> 2 A + e( 91 - 92) = 45.94449 eV 2 --> 2 A + e( 93 - 93) = 46.38250 eV 1 --> A + e( 94 - 94) = 46.44605 eV 1 --> A + e( 95 - 95) = 46.51998 eV 1 --> A + e( 96 - 96) = 46.66800 eV 1 --> A + e( 97 - 97) = 47.02199 eV 1 --> A + e( 98 - 98) = 47.69747 eV 1 --> A + e( 99 -100) = 47.85052 eV 2 --> 2 A + e(101 -101) = 51.73048 eV 1 --> A + e(102 -102) = 52.47481 eV 1 --> A + e(103 -103) = 53.17951 eV 1 --> A + e(104 -105) = 53.23817 eV 2 --> 2 A + e(106 -107) = 53.36805 eV 2 --> 2 A + e(108 -108) = 53.55582 eV 1 --> A + e(109 -110) = 54.38149 eV 2 --> 2 A + e(111 -111) = 54.62147 eV 1 --> A + e(112 -112) = 54.65643 eV 1 --> A + e(113 -113) = 55.08403 eV 1 --> A + e(114 -115) = 55.33739 eV 2 --> 2 A + e(116 -117) = 55.39946 eV 2 --> 2 A + e(118 -118) = 55.60924 eV 1 --> A + e(119 -119) = 56.28048 eV 1 --> A + e(120 -120) = 57.30597 eV 1 --> A + e(121 -122) = 57.82546 eV 2 --> 2 A + e(123 -123) = 57.86973 eV 1 --> A + e(124 -124) = 57.87056 eV 1 --> A + e(125 -125) = 57.99614 eV 1 --> A + e(126 -127) = 58.44495 eV 2 --> 2 A + e(128 -128) = 58.58105 eV 1 --> A + e(129 -129) = 58.82857 eV 1 --> A + e(130 -130) = 58.85968 eV 1 --> A + e(131 -132) = 59.70798 eV 2 --> 2 A + e(133 -133) = 63.71195 eV 1 --> A + e(134 -135) = 64.53123 eV 2 --> 2 A + e(136 -137) = 64.84048 eV 2 --> 2 A + e(138 -138) = 65.12470 eV 1 --> A + e(139 -140) = 65.98081 eV 2 --> 2 A + e(141 -141) = 66.38877 eV 1 --> A + e(142 -142) = 66.53834 eV 1 --> A + e(143 -143) = 66.81817 eV 1 --> A + e(144 -145) = 66.99129 eV 2 --> 2 A + e(146 -146) = 67.01435 eV 1 --> A + e(147 -147) = 67.93573 eV 1 --> A + e(148 -148) = 68.17123 eV 1 --> A + e(149 -150) = 68.18027 eV 2 --> 2 A + e(151 -152) = 68.61998 eV 2 --> 2 A + e(153 -153) = 68.78668 eV 1 --> A + e(154 -154) = 69.06727 eV 1 --> A + e(155 -155) = 69.83401 eV 1 --> A + e(156 -156) = 69.94108 eV 1 --> A + e(157 -157) = 70.30908 eV 1 --> A + e(158 -159) = 71.35266 eV 2 --> 2 A + e(160 -160) = 71.50860 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21250, 0.50000, 0.03750 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.41691 eV 1 --> A + e( 2 - 3) = -5.41472 eV 2 --> 2 A + e( 4 - 4) = -4.75023 eV 1 --> A + e( 5 - 5) = -1.82406 eV 1 --> A + e( 6 - 6) = -1.28238 eV 1 --> A + e( 7 - 8) = -0.73387 eV 2 --> 2 A + e( 9 - 10) = 2.61965 eV 2 --> 2 A + e( 11 - 11) = 2.94497 eV 1 --> A + e( 12 - 12) = 3.43568 eV 1 --> A + e( 13 - 13) = 4.39174 eV 1 --> A + e( 14 - 15) = 4.57908 eV 2 --> 2 A + e( 16 - 16) = 4.85639 eV 1 --> A + e( 17 - 17) = 6.17644 eV 1 --> A + e( 18 - 18) = 6.87373 eV 1 --> A + e( 19 - 20) = 7.04188 eV 2 --> 2 A + e( 21 - 21) = 7.26484 eV 1 --> A + e( 22 - 23) = 7.44108 eV 2 --> 2 A + e( 24 - 24) = 7.85095 eV 1 --> A + e( 25 - 25) = 8.29326 eV 1 --> A + e( 26 - 27) = 8.35783 eV 2 --> 2 A + e( 28 - 28) = 8.45206 eV 1 --> A + e( 29 - 29) = 10.14717 eV 1 --> A + e( 30 - 31) = 10.34943 eV 2 --> 2 A + e( 32 - 32) = 11.03774 eV 1 --> A + e( 33 - 34) = 19.49582 eV 2 --> 2 A + e( 35 - 35) = 20.50273 eV 1 --> A + e( 36 - 36) = 20.61730 eV 1 --> A + e( 37 - 37) = 21.03794 eV 1 --> A + e( 38 - 39) = 22.10287 eV 2 --> 2 A + e( 40 - 40) = 22.12065 eV 1 --> A + e( 41 - 41) = 22.81581 eV 1 --> A + e( 42 - 42) = 23.39238 eV 1 --> A + e( 43 - 43) = 23.47874 eV 1 --> A + e( 44 - 45) = 23.85266 eV 2 --> 2 A + e( 46 - 47) = 24.17414 eV 2 --> 2 A + e( 48 - 48) = 24.42691 eV 1 --> A + e( 49 - 50) = 24.81853 eV 2 --> 2 A + e( 51 - 51) = 24.82041 eV 1 --> A + e( 52 - 53) = 25.00388 eV 2 --> 2 A + e( 54 - 54) = 25.16329 eV 1 --> A + e( 55 - 55) = 25.63027 eV 1 --> A + e( 56 - 56) = 26.01578 eV 1 --> A + e( 57 - 57) = 26.15677 eV 1 --> A + e( 58 - 59) = 26.38964 eV 2 --> 2 A + e( 60 - 60) = 27.23018 eV 1 --> A + e( 61 - 62) = 27.70673 eV 2 --> 2 A + e( 63 - 63) = 27.83875 eV 1 --> A + e( 64 - 64) = 28.10750 eV 1 --> A + e( 65 - 65) = 30.96707 eV 1 --> A + e( 66 - 67) = 31.87219 eV 2 --> 2 A + e( 68 - 68) = 31.92663 eV 1 --> A + e( 69 - 69) = 33.94742 eV 1 --> A + e( 70 - 71) = 34.09457 eV 2 --> 2 A + e( 72 - 72) = 34.45901 eV 1 --> A + e( 73 - 73) = 34.74649 eV 1 --> A + e( 74 - 74) = 34.82749 eV 1 --> A + e( 75 - 76) = 35.14643 eV 2 --> 2 A + e( 77 - 77) = 36.07651 eV 1 --> A + e( 78 - 78) = 36.40027 eV 1 --> A + e( 79 - 80) = 36.41152 eV 2 --> 2 A + e( 81 - 81) = 38.21103 eV 1 --> A + e( 82 - 82) = 39.20125 eV 1 --> A + e( 83 - 83) = 39.27852 eV 1 --> A + e( 84 - 84) = 39.80612 eV 1 --> A + e( 85 - 86) = 39.83741 eV 2 --> 2 A + e( 87 - 88) = 40.54026 eV 2 --> 2 A + e( 89 - 90) = 45.38551 eV 2 --> 2 A + e( 91 - 92) = 45.99808 eV 2 --> 2 A + e( 93 - 93) = 46.37583 eV 1 --> A + e( 94 - 94) = 46.46793 eV 1 --> A + e( 95 - 95) = 46.53768 eV 1 --> A + e( 96 - 96) = 46.63930 eV 1 --> A + e( 97 - 97) = 47.01006 eV 1 --> A + e( 98 - 98) = 47.59786 eV 1 --> A + e( 99 -100) = 47.73778 eV 2 --> 2 A + e(101 -101) = 51.81949 eV 1 --> A + e(102 -102) = 52.48341 eV 1 --> A + e(103 -103) = 53.16710 eV 1 --> A + e(104 -105) = 53.17108 eV 2 --> 2 A + e(106 -107) = 53.37247 eV 2 --> 2 A + e(108 -108) = 53.53600 eV 1 --> A + e(109 -110) = 54.47220 eV 2 --> 2 A + e(111 -111) = 54.64478 eV 1 --> A + e(112 -112) = 54.69795 eV 1 --> A + e(113 -113) = 55.09532 eV 1 --> A + e(114 -115) = 55.32399 eV 2 --> 2 A + e(116 -117) = 55.44992 eV 2 --> 2 A + e(118 -118) = 55.54705 eV 1 --> A + e(119 -119) = 56.38940 eV 1 --> A + e(120 -120) = 57.21946 eV 1 --> A + e(121 -122) = 57.78819 eV 2 --> 2 A + e(123 -123) = 57.89848 eV 1 --> A + e(124 -124) = 57.89868 eV 1 --> A + e(125 -125) = 57.94406 eV 1 --> A + e(126 -127) = 58.42657 eV 2 --> 2 A + e(128 -128) = 58.58783 eV 1 --> A + e(129 -129) = 58.65168 eV 1 --> A + e(130 -130) = 58.89149 eV 1 --> A + e(131 -132) = 59.65969 eV 2 --> 2 A + e(133 -133) = 63.84149 eV 1 --> A + e(134 -135) = 64.64332 eV 2 --> 2 A + e(136 -137) = 64.85973 eV 2 --> 2 A + e(138 -138) = 65.22669 eV 1 --> A + e(139 -140) = 66.04682 eV 2 --> 2 A + e(141 -141) = 66.32069 eV 1 --> A + e(142 -142) = 66.55002 eV 1 --> A + e(143 -143) = 66.70837 eV 1 --> A + e(144 -144) = 66.83317 eV 1 --> A + e(145 -146) = 66.97391 eV 2 --> 2 A + e(147 -147) = 67.88640 eV 1 --> A + e(148 -148) = 68.20688 eV 1 --> A + e(149 -150) = 68.21768 eV 2 --> 2 A + e(151 -152) = 68.65067 eV 2 --> 2 A + e(153 -153) = 68.65994 eV 1 --> A + e(154 -154) = 69.03288 eV 1 --> A + e(155 -155) = 69.73103 eV 1 --> A + e(156 -156) = 70.03630 eV 1 --> A + e(157 -157) = 70.18969 eV 1 --> A + e(158 -159) = 71.32231 eV 2 --> 2 A + e(160 -160) = 71.46238 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21667, 0.50000, 0.03333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.40345 eV 1 --> A + e( 2 - 3) = -5.40146 eV 2 --> 2 A + e( 4 - 4) = -4.81052 eV 1 --> A + e( 5 - 5) = -1.74868 eV 1 --> A + e( 6 - 6) = -1.26970 eV 1 --> A + e( 7 - 8) = -0.77924 eV 2 --> 2 A + e( 9 - 10) = 2.66605 eV 2 --> 2 A + e( 11 - 11) = 2.94738 eV 1 --> A + e( 12 - 12) = 3.38095 eV 1 --> A + e( 13 - 13) = 4.40255 eV 1 --> A + e( 14 - 15) = 4.55948 eV 2 --> 2 A + e( 16 - 16) = 4.81358 eV 1 --> A + e( 17 - 17) = 6.25163 eV 1 --> A + e( 18 - 18) = 6.87365 eV 1 --> A + e( 19 - 20) = 7.03479 eV 2 --> 2 A + e( 21 - 21) = 7.33208 eV 1 --> A + e( 22 - 23) = 7.49074 eV 2 --> 2 A + e( 24 - 24) = 7.85389 eV 1 --> A + e( 25 - 25) = 8.24944 eV 1 --> A + e( 26 - 27) = 8.29497 eV 2 --> 2 A + e( 28 - 28) = 8.39654 eV 1 --> A + e( 29 - 29) = 10.18791 eV 1 --> A + e( 30 - 31) = 10.36936 eV 2 --> 2 A + e( 32 - 32) = 10.98375 eV 1 --> A + e( 33 - 34) = 19.54800 eV 2 --> 2 A + e( 35 - 35) = 20.44447 eV 1 --> A + e( 36 - 36) = 20.54992 eV 1 --> A + e( 37 - 37) = 21.11551 eV 1 --> A + e( 38 - 39) = 22.06917 eV 2 --> 2 A + e( 40 - 40) = 22.08604 eV 1 --> A + e( 41 - 41) = 22.88238 eV 1 --> A + e( 42 - 42) = 23.40831 eV 1 --> A + e( 43 - 43) = 23.55953 eV 1 --> A + e( 44 - 45) = 23.81238 eV 2 --> 2 A + e( 46 - 47) = 24.18682 eV 2 --> 2 A + e( 48 - 48) = 24.49167 eV 1 --> A + e( 49 - 49) = 24.75665 eV 1 --> A + e( 50 - 51) = 24.84950 eV 2 --> 2 A + e( 52 - 53) = 25.01277 eV 2 --> 2 A + e( 54 - 54) = 25.15964 eV 1 --> A + e( 55 - 55) = 25.56159 eV 1 --> A + e( 56 - 56) = 25.92872 eV 1 --> A + e( 57 - 57) = 26.19228 eV 1 --> A + e( 58 - 59) = 26.39145 eV 2 --> 2 A + e( 60 - 60) = 27.15511 eV 1 --> A + e( 61 - 62) = 27.74228 eV 2 --> 2 A + e( 63 - 63) = 27.85173 eV 1 --> A + e( 64 - 64) = 28.12101 eV 1 --> A + e( 65 - 65) = 31.02789 eV 1 --> A + e( 66 - 67) = 31.83664 eV 2 --> 2 A + e( 68 - 68) = 31.86229 eV 1 --> A + e( 69 - 69) = 33.97147 eV 1 --> A + e( 70 - 71) = 34.09938 eV 2 --> 2 A + e( 72 - 72) = 34.42334 eV 1 --> A + e( 73 - 73) = 34.77039 eV 1 --> A + e( 74 - 74) = 34.85482 eV 1 --> A + e( 75 - 76) = 35.13201 eV 2 --> 2 A + e( 77 - 77) = 36.11048 eV 1 --> A + e( 78 - 78) = 36.39810 eV 1 --> A + e( 79 - 80) = 36.40652 eV 2 --> 2 A + e( 81 - 81) = 38.30899 eV 1 --> A + e( 82 - 82) = 39.26832 eV 1 --> A + e( 83 - 83) = 39.27869 eV 1 --> A + e( 84 - 85) = 39.76141 eV 2 --> 2 A + e( 86 - 86) = 39.82161 eV 1 --> A + e( 87 - 88) = 40.47591 eV 2 --> 2 A + e( 89 - 90) = 45.52922 eV 2 --> 2 A + e( 91 - 92) = 46.04943 eV 2 --> 2 A + e( 93 - 93) = 46.37001 eV 1 --> A + e( 94 - 94) = 46.49080 eV 1 --> A + e( 95 - 95) = 46.55635 eV 1 --> A + e( 96 - 96) = 46.60960 eV 1 --> A + e( 97 - 97) = 46.99385 eV 1 --> A + e( 98 - 98) = 47.49908 eV 1 --> A + e( 99 -100) = 47.62475 eV 2 --> 2 A + e(101 -101) = 51.90793 eV 1 --> A + e(102 -102) = 52.49279 eV 1 --> A + e(103 -104) = 53.10333 eV 2 --> 2 A + e(105 -105) = 53.16097 eV 1 --> A + e(106 -107) = 53.37583 eV 2 --> 2 A + e(108 -108) = 53.51570 eV 1 --> A + e(109 -110) = 54.55184 eV 2 --> 2 A + e(111 -111) = 54.66639 eV 1 --> A + e(112 -112) = 54.74120 eV 1 --> A + e(113 -113) = 55.10571 eV 1 --> A + e(114 -115) = 55.30999 eV 2 --> 2 A + e(116 -116) = 55.48236 eV 1 --> A + e(117 -118) = 55.51485 eV 2 --> 2 A + e(119 -119) = 56.49983 eV 1 --> A + e(120 -120) = 57.13328 eV 1 --> A + e(121 -122) = 57.75078 eV 2 --> 2 A + e(123 -123) = 57.89137 eV 1 --> A + e(124 -124) = 57.92737 eV 1 --> A + e(125 -125) = 57.92837 eV 1 --> A + e(126 -126) = 58.34771 eV 1 --> A + e(127 -128) = 58.40678 eV 2 --> 2 A + e(129 -129) = 58.72297 eV 1 --> A + e(130 -130) = 58.92443 eV 1 --> A + e(131 -132) = 59.61094 eV 2 --> 2 A + e(133 -133) = 63.97308 eV 1 --> A + e(134 -135) = 64.75515 eV 2 --> 2 A + e(136 -137) = 64.88002 eV 2 --> 2 A + e(138 -138) = 65.33114 eV 1 --> A + e(139 -140) = 66.10719 eV 2 --> 2 A + e(141 -141) = 66.25017 eV 1 --> A + e(142 -142) = 66.55065 eV 1 --> A + e(143 -143) = 66.59342 eV 1 --> A + e(144 -144) = 66.64840 eV 1 --> A + e(145 -146) = 66.96571 eV 2 --> 2 A + e(147 -147) = 67.83546 eV 1 --> A + e(148 -148) = 68.24401 eV 1 --> A + e(149 -150) = 68.25633 eV 2 --> 2 A + e(151 -151) = 68.52398 eV 1 --> A + e(152 -153) = 68.68410 eV 2 --> 2 A + e(154 -154) = 69.00795 eV 1 --> A + e(155 -155) = 69.62327 eV 1 --> A + e(156 -156) = 70.06862 eV 1 --> A + e(157 -157) = 70.14257 eV 1 --> A + e(158 -159) = 71.29143 eV 2 --> 2 A + e(160 -160) = 71.41569 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22083, 0.50000, 0.02917 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.38936 eV 1 --> A + e( 2 - 3) = -5.38764 eV 2 --> 2 A + e( 4 - 4) = -4.87029 eV 1 --> A + e( 5 - 5) = -1.67308 eV 1 --> A + e( 6 - 6) = -1.25624 eV 1 --> A + e( 7 - 8) = -0.82493 eV 2 --> 2 A + e( 9 - 10) = 2.71130 eV 2 --> 2 A + e( 11 - 11) = 2.94991 eV 1 --> A + e( 12 - 12) = 3.32685 eV 1 --> A + e( 13 - 13) = 4.41392 eV 1 --> A + e( 14 - 15) = 4.54179 eV 2 --> 2 A + e( 16 - 16) = 4.77146 eV 1 --> A + e( 17 - 17) = 6.32723 eV 1 --> A + e( 18 - 18) = 6.87348 eV 1 --> A + e( 19 - 20) = 7.02579 eV 2 --> 2 A + e( 21 - 21) = 7.39961 eV 1 --> A + e( 22 - 23) = 7.54084 eV 2 --> 2 A + e( 24 - 24) = 7.85691 eV 1 --> A + e( 25 - 25) = 8.20579 eV 1 --> A + e( 26 - 27) = 8.23334 eV 2 --> 2 A + e( 28 - 28) = 8.33937 eV 1 --> A + e( 29 - 29) = 10.22831 eV 1 --> A + e( 30 - 31) = 10.38845 eV 2 --> 2 A + e( 32 - 32) = 10.92810 eV 1 --> A + e( 33 - 34) = 19.60148 eV 2 --> 2 A + e( 35 - 35) = 20.38691 eV 1 --> A + e( 36 - 36) = 20.48216 eV 1 --> A + e( 37 - 37) = 21.19601 eV 1 --> A + e( 38 - 39) = 22.03555 eV 2 --> 2 A + e( 40 - 40) = 22.05147 eV 1 --> A + e( 41 - 41) = 22.95111 eV 1 --> A + e( 42 - 42) = 23.42286 eV 1 --> A + e( 43 - 43) = 23.64037 eV 1 --> A + e( 44 - 45) = 23.77154 eV 2 --> 2 A + e( 46 - 47) = 24.19743 eV 2 --> 2 A + e( 48 - 48) = 24.55681 eV 1 --> A + e( 49 - 49) = 24.69173 eV 1 --> A + e( 50 - 51) = 24.88099 eV 2 --> 2 A + e( 52 - 53) = 25.02195 eV 2 --> 2 A + e( 54 - 54) = 25.15738 eV 1 --> A + e( 55 - 55) = 25.49302 eV 1 --> A + e( 56 - 56) = 25.83988 eV 1 --> A + e( 57 - 57) = 26.22962 eV 1 --> A + e( 58 - 59) = 26.39572 eV 2 --> 2 A + e( 60 - 60) = 27.07552 eV 1 --> A + e( 61 - 62) = 27.77605 eV 2 --> 2 A + e( 63 - 63) = 27.86642 eV 1 --> A + e( 64 - 64) = 28.12695 eV 1 --> A + e( 65 - 65) = 31.09040 eV 1 --> A + e( 66 - 67) = 31.80054 eV 2 --> 2 A + e( 68 - 68) = 31.80211 eV 1 --> A + e( 69 - 69) = 33.99514 eV 1 --> A + e( 70 - 71) = 34.10514 eV 2 --> 2 A + e( 72 - 72) = 34.38786 eV 1 --> A + e( 73 - 73) = 34.79523 eV 1 --> A + e( 74 - 74) = 34.87980 eV 1 --> A + e( 75 - 76) = 35.11660 eV 2 --> 2 A + e( 77 - 77) = 36.14465 eV 1 --> A + e( 78 - 78) = 36.39307 eV 1 --> A + e( 79 - 80) = 36.40067 eV 2 --> 2 A + e( 81 - 81) = 38.41068 eV 1 --> A + e( 82 - 82) = 39.25876 eV 1 --> A + e( 83 - 83) = 39.36034 eV 1 --> A + e( 84 - 85) = 39.68698 eV 2 --> 2 A + e( 86 - 86) = 39.83768 eV 1 --> A + e( 87 - 88) = 40.41166 eV 2 --> 2 A + e( 89 - 90) = 45.67449 eV 2 --> 2 A + e( 91 - 92) = 46.09815 eV 2 --> 2 A + e( 93 - 93) = 46.36477 eV 1 --> A + e( 94 - 94) = 46.51463 eV 1 --> A + e( 95 - 95) = 46.57600 eV 1 --> A + e( 96 - 96) = 46.57926 eV 1 --> A + e( 97 - 97) = 46.97327 eV 1 --> A + e( 98 - 98) = 47.40117 eV 1 --> A + e( 99 -100) = 47.51157 eV 2 --> 2 A + e(101 -101) = 51.99592 eV 1 --> A + e(102 -102) = 52.50314 eV 1 --> A + e(103 -104) = 53.03557 eV 2 --> 2 A + e(105 -105) = 53.16125 eV 1 --> A + e(106 -107) = 53.37791 eV 2 --> 2 A + e(108 -108) = 53.49499 eV 1 --> A + e(109 -110) = 54.61933 eV 2 --> 2 A + e(111 -111) = 54.68982 eV 1 --> A + e(112 -112) = 54.78649 eV 1 --> A + e(113 -113) = 55.11394 eV 1 --> A + e(114 -115) = 55.29515 eV 2 --> 2 A + e(116 -116) = 55.41524 eV 1 --> A + e(117 -118) = 55.59473 eV 2 --> 2 A + e(119 -119) = 56.61352 eV 1 --> A + e(120 -120) = 57.04761 eV 1 --> A + e(121 -122) = 57.71347 eV 2 --> 2 A + e(123 -123) = 57.83687 eV 1 --> A + e(124 -124) = 57.95719 eV 1 --> A + e(125 -125) = 57.95880 eV 1 --> A + e(126 -126) = 58.10838 eV 1 --> A + e(127 -128) = 58.38492 eV 2 --> 2 A + e(129 -129) = 58.79229 eV 1 --> A + e(130 -130) = 58.95919 eV 1 --> A + e(131 -132) = 59.56173 eV 2 --> 2 A + e(133 -133) = 64.10658 eV 1 --> A + e(134 -135) = 64.86595 eV 2 --> 2 A + e(136 -137) = 64.90151 eV 2 --> 2 A + e(138 -138) = 65.43797 eV 1 --> A + e(139 -140) = 66.15907 eV 2 --> 2 A + e(141 -141) = 66.17771 eV 1 --> A + e(142 -142) = 66.46044 eV 1 --> A + e(143 -143) = 66.47472 eV 1 --> A + e(144 -144) = 66.54128 eV 1 --> A + e(145 -146) = 66.96990 eV 2 --> 2 A + e(147 -147) = 67.78306 eV 1 --> A + e(148 -148) = 68.28272 eV 1 --> A + e(149 -150) = 68.29618 eV 2 --> 2 A + e(151 -151) = 68.38226 eV 1 --> A + e(152 -153) = 68.71963 eV 2 --> 2 A + e(154 -154) = 68.99163 eV 1 --> A + e(155 -155) = 69.51083 eV 1 --> A + e(156 -156) = 69.94599 eV 1 --> A + e(157 -157) = 70.25581 eV 1 --> A + e(158 -159) = 71.25936 eV 2 --> 2 A + e(160 -160) = 71.36868 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 0.50000, 0.02500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.37464 eV 1 --> A + e( 2 - 3) = -5.37315 eV 2 --> 2 A + e( 4 - 4) = -4.92951 eV 1 --> A + e( 5 - 5) = -1.59753 eV 1 --> A + e( 6 - 6) = -1.24239 eV 1 --> A + e( 7 - 8) = -0.87085 eV 2 --> 2 A + e( 9 - 10) = 2.75502 eV 2 --> 2 A + e( 11 - 11) = 2.95222 eV 1 --> A + e( 12 - 12) = 3.27327 eV 1 --> A + e( 13 - 13) = 4.42570 eV 1 --> A + e( 14 - 15) = 4.52650 eV 2 --> 2 A + e( 16 - 16) = 4.73031 eV 1 --> A + e( 17 - 17) = 6.40324 eV 1 --> A + e( 18 - 18) = 6.87318 eV 1 --> A + e( 19 - 20) = 7.01422 eV 2 --> 2 A + e( 21 - 21) = 7.46741 eV 1 --> A + e( 22 - 23) = 7.59161 eV 2 --> 2 A + e( 24 - 24) = 7.86001 eV 1 --> A + e( 25 - 25) = 8.16232 eV 1 --> A + e( 26 - 27) = 8.17349 eV 2 --> 2 A + e( 28 - 28) = 8.28089 eV 1 --> A + e( 29 - 29) = 10.26838 eV 1 --> A + e( 30 - 31) = 10.40678 eV 2 --> 2 A + e( 32 - 32) = 10.87089 eV 1 --> A + e( 33 - 34) = 19.65624 eV 2 --> 2 A + e( 35 - 35) = 20.33005 eV 1 --> A + e( 36 - 36) = 20.41413 eV 1 --> A + e( 37 - 37) = 21.27838 eV 1 --> A + e( 38 - 39) = 22.00224 eV 2 --> 2 A + e( 40 - 40) = 22.01698 eV 1 --> A + e( 41 - 41) = 23.02187 eV 1 --> A + e( 42 - 42) = 23.43598 eV 1 --> A + e( 43 - 43) = 23.72145 eV 1 --> A + e( 44 - 45) = 23.73074 eV 2 --> 2 A + e( 46 - 47) = 24.20591 eV 2 --> 2 A + e( 48 - 48) = 24.62226 eV 1 --> A + e( 49 - 49) = 24.62563 eV 1 --> A + e( 50 - 51) = 24.91351 eV 2 --> 2 A + e( 52 - 53) = 25.03034 eV 2 --> 2 A + e( 54 - 54) = 25.15655 eV 1 --> A + e( 55 - 55) = 25.42456 eV 1 --> A + e( 56 - 56) = 25.74948 eV 1 --> A + e( 57 - 57) = 26.26735 eV 1 --> A + e( 58 - 59) = 26.40272 eV 2 --> 2 A + e( 60 - 60) = 26.99695 eV 1 --> A + e( 61 - 62) = 27.80835 eV 2 --> 2 A + e( 63 - 63) = 27.87965 eV 1 --> A + e( 64 - 64) = 28.12612 eV 1 --> A + e( 65 - 65) = 31.15421 eV 1 --> A + e( 66 - 66) = 31.74761 eV 1 --> A + e( 67 - 68) = 31.76437 eV 2 --> 2 A + e( 69 - 69) = 34.01837 eV 1 --> A + e( 70 - 71) = 34.11039 eV 2 --> 2 A + e( 72 - 72) = 34.35259 eV 1 --> A + e( 73 - 73) = 34.82099 eV 1 --> A + e( 74 - 74) = 34.90249 eV 1 --> A + e( 75 - 76) = 35.10083 eV 2 --> 2 A + e( 77 - 77) = 36.17794 eV 1 --> A + e( 78 - 78) = 36.38930 eV 1 --> A + e( 79 - 80) = 36.39446 eV 2 --> 2 A + e( 81 - 81) = 38.51595 eV 1 --> A + e( 82 - 82) = 39.24988 eV 1 --> A + e( 83 - 83) = 39.44272 eV 1 --> A + e( 84 - 85) = 39.61413 eV 2 --> 2 A + e( 86 - 86) = 39.85460 eV 1 --> A + e( 87 - 88) = 40.34773 eV 2 --> 2 A + e( 89 - 90) = 45.82117 eV 2 --> 2 A + e( 91 - 92) = 46.14405 eV 2 --> 2 A + e( 93 - 93) = 46.36016 eV 1 --> A + e( 94 - 94) = 46.53941 eV 1 --> A + e( 95 - 95) = 46.54768 eV 1 --> A + e( 96 - 96) = 46.59666 eV 1 --> A + e( 97 - 97) = 46.94827 eV 1 --> A + e( 98 - 98) = 47.30418 eV 1 --> A + e( 99 -100) = 47.39836 eV 2 --> 2 A + e(101 -101) = 52.08348 eV 1 --> A + e(102 -102) = 52.51426 eV 1 --> A + e(103 -104) = 52.96835 eV 2 --> 2 A + e(105 -105) = 53.16802 eV 1 --> A + e(106 -107) = 53.37855 eV 2 --> 2 A + e(108 -108) = 53.47391 eV 1 --> A + e(109 -110) = 54.67595 eV 2 --> 2 A + e(111 -111) = 54.71490 eV 1 --> A + e(112 -112) = 54.83308 eV 1 --> A + e(113 -113) = 55.12094 eV 1 --> A + e(114 -115) = 55.27920 eV 2 --> 2 A + e(116 -116) = 55.34575 eV 1 --> A + e(117 -118) = 55.68981 eV 2 --> 2 A + e(119 -119) = 56.72937 eV 1 --> A + e(120 -120) = 56.96264 eV 1 --> A + e(121 -122) = 57.67639 eV 2 --> 2 A + e(123 -123) = 57.78335 eV 1 --> A + e(124 -124) = 57.87000 eV 1 --> A + e(125 -125) = 57.98790 eV 1 --> A + e(126 -126) = 57.98991 eV 1 --> A + e(127 -128) = 58.36209 eV 2 --> 2 A + e(129 -129) = 58.86032 eV 1 --> A + e(130 -130) = 58.99423 eV 1 --> A + e(131 -132) = 59.51223 eV 2 --> 2 A + e(133 -133) = 64.24180 eV 1 --> A + e(134 -135) = 64.92393 eV 2 --> 2 A + e(136 -137) = 64.97587 eV 2 --> 2 A + e(138 -138) = 65.54658 eV 1 --> A + e(139 -139) = 66.10265 eV 1 --> A + e(140 -141) = 66.19983 eV 2 --> 2 A + e(142 -142) = 66.26963 eV 1 --> A + e(143 -143) = 66.35318 eV 1 --> A + e(144 -144) = 66.52258 eV 1 --> A + e(145 -146) = 66.98906 eV 2 --> 2 A + e(147 -147) = 67.72928 eV 1 --> A + e(148 -148) = 68.23703 eV 1 --> A + e(149 -149) = 68.32304 eV 1 --> A + e(150 -151) = 68.33707 eV 2 --> 2 A + e(152 -153) = 68.75775 eV 2 --> 2 A + e(154 -154) = 68.98290 eV 1 --> A + e(155 -155) = 69.39379 eV 1 --> A + e(156 -156) = 69.82175 eV 1 --> A + e(157 -157) = 70.37267 eV 1 --> A + e(158 -159) = 71.22689 eV 2 --> 2 A + e(160 -160) = 71.32154 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22917, 0.50000, 0.02083 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.35931 eV 1 --> A + e( 2 - 3) = -5.35805 eV 2 --> 2 A + e( 4 - 4) = -4.98806 eV 1 --> A + e( 5 - 5) = -1.52204 eV 1 --> A + e( 6 - 6) = -1.22794 eV 1 --> A + e( 7 - 8) = -0.91693 eV 2 --> 2 A + e( 9 - 10) = 2.79683 eV 2 --> 2 A + e( 11 - 11) = 2.95446 eV 1 --> A + e( 12 - 12) = 3.22022 eV 1 --> A + e( 13 - 13) = 4.43798 eV 1 --> A + e( 14 - 15) = 4.51399 eV 2 --> 2 A + e( 16 - 16) = 4.69017 eV 1 --> A + e( 17 - 17) = 6.47989 eV 1 --> A + e( 18 - 18) = 6.87275 eV 1 --> A + e( 19 - 20) = 6.99979 eV 2 --> 2 A + e( 21 - 21) = 7.53558 eV 1 --> A + e( 22 - 23) = 7.64298 eV 2 --> 2 A + e( 24 - 24) = 7.86318 eV 1 --> A + e( 25 - 26) = 8.11585 eV 2 --> 2 A + e( 27 - 27) = 8.11905 eV 1 --> A + e( 28 - 28) = 8.22109 eV 1 --> A + e( 29 - 29) = 10.30817 eV 1 --> A + e( 30 - 31) = 10.42435 eV 2 --> 2 A + e( 32 - 32) = 10.81220 eV 1 --> A + e( 33 - 34) = 19.71213 eV 2 --> 2 A + e( 35 - 35) = 20.27444 eV 1 --> A + e( 36 - 36) = 20.34590 eV 1 --> A + e( 37 - 37) = 21.36294 eV 1 --> A + e( 38 - 39) = 21.96929 eV 2 --> 2 A + e( 40 - 40) = 21.98259 eV 1 --> A + e( 41 - 41) = 23.09456 eV 1 --> A + e( 42 - 42) = 23.44843 eV 1 --> A + e( 43 - 44) = 23.68971 eV 2 --> 2 A + e( 45 - 45) = 23.80276 eV 1 --> A + e( 46 - 47) = 24.21220 eV 2 --> 2 A + e( 48 - 48) = 24.55852 eV 1 --> A + e( 49 - 49) = 24.68794 eV 1 --> A + e( 50 - 51) = 24.94549 eV 2 --> 2 A + e( 52 - 53) = 25.03980 eV 2 --> 2 A + e( 54 - 54) = 25.15732 eV 1 --> A + e( 55 - 55) = 25.35692 eV 1 --> A + e( 56 - 56) = 25.65767 eV 1 --> A + e( 57 - 57) = 26.30549 eV 1 --> A + e( 58 - 59) = 26.41241 eV 2 --> 2 A + e( 60 - 60) = 26.91686 eV 1 --> A + e( 61 - 62) = 27.83903 eV 2 --> 2 A + e( 63 - 63) = 27.89299 eV 1 --> A + e( 64 - 64) = 28.11811 eV 1 --> A + e( 65 - 65) = 31.21936 eV 1 --> A + e( 66 - 66) = 31.69927 eV 1 --> A + e( 67 - 68) = 31.72835 eV 2 --> 2 A + e( 69 - 69) = 34.04114 eV 1 --> A + e( 70 - 71) = 34.11587 eV 2 --> 2 A + e( 72 - 72) = 34.31763 eV 1 --> A + e( 73 - 73) = 34.84764 eV 1 --> A + e( 74 - 74) = 34.92322 eV 1 --> A + e( 75 - 76) = 35.08440 eV 2 --> 2 A + e( 77 - 77) = 36.21028 eV 1 --> A + e( 78 - 78) = 36.38476 eV 1 --> A + e( 79 - 80) = 36.38789 eV 2 --> 2 A + e( 81 - 81) = 38.62465 eV 1 --> A + e( 82 - 82) = 39.24254 eV 1 --> A + e( 83 - 83) = 39.52735 eV 1 --> A + e( 84 - 85) = 39.54297 eV 2 --> 2 A + e( 86 - 86) = 39.87246 eV 1 --> A + e( 87 - 88) = 40.28425 eV 2 --> 2 A + e( 89 - 90) = 45.96916 eV 2 --> 2 A + e( 91 - 92) = 46.18677 eV 2 --> 2 A + e( 93 - 93) = 46.35612 eV 1 --> A + e( 94 - 94) = 46.51525 eV 1 --> A + e( 95 - 95) = 46.56513 eV 1 --> A + e( 96 - 96) = 46.61834 eV 1 --> A + e( 97 - 97) = 46.91928 eV 1 --> A + e( 98 - 98) = 47.20812 eV 1 --> A + e( 99 -100) = 47.28525 eV 2 --> 2 A + e(101 -101) = 52.17069 eV 1 --> A + e(102 -102) = 52.52635 eV 1 --> A + e(103 -104) = 52.90217 eV 2 --> 2 A + e(105 -105) = 53.18145 eV 1 --> A + e(106 -107) = 53.37755 eV 2 --> 2 A + e(108 -108) = 53.45252 eV 1 --> A + e(109 -110) = 54.72293 eV 2 --> 2 A + e(111 -111) = 54.74357 eV 1 --> A + e(112 -112) = 54.88129 eV 1 --> A + e(113 -113) = 55.12687 eV 1 --> A + e(114 -115) = 55.26182 eV 2 --> 2 A + e(116 -116) = 55.27398 eV 1 --> A + e(117 -118) = 55.79830 eV 2 --> 2 A + e(119 -119) = 56.84722 eV 1 --> A + e(120 -120) = 56.87853 eV 1 --> A + e(121 -121) = 57.63275 eV 1 --> A + e(122 -123) = 57.63965 eV 2 --> 2 A + e(124 -124) = 57.72959 eV 1 --> A + e(125 -125) = 58.01947 eV 1 --> A + e(126 -126) = 58.02347 eV 1 --> A + e(127 -128) = 58.33763 eV 2 --> 2 A + e(129 -129) = 58.92667 eV 1 --> A + e(130 -130) = 59.03021 eV 1 --> A + e(131 -132) = 59.46261 eV 2 --> 2 A + e(133 -133) = 64.37861 eV 1 --> A + e(134 -135) = 64.94744 eV 2 --> 2 A + e(136 -137) = 65.08480 eV 2 --> 2 A + e(138 -138) = 65.65685 eV 1 --> A + e(139 -139) = 66.02552 eV 1 --> A + e(140 -140) = 66.07630 eV 1 --> A + e(141 -142) = 66.22786 eV 2 --> 2 A + e(143 -143) = 66.22978 eV 1 --> A + e(144 -144) = 66.49503 eV 1 --> A + e(145 -146) = 67.02453 eV 2 --> 2 A + e(147 -147) = 67.67430 eV 1 --> A + e(148 -148) = 68.09017 eV 1 --> A + e(149 -149) = 68.36580 eV 1 --> A + e(150 -151) = 68.37899 eV 2 --> 2 A + e(152 -153) = 68.79852 eV 2 --> 2 A + e(154 -154) = 68.98089 eV 1 --> A + e(155 -155) = 69.27224 eV 1 --> A + e(156 -156) = 69.69598 eV 1 --> A + e(157 -157) = 70.49068 eV 1 --> A + e(158 -159) = 71.19431 eV 2 --> 2 A + e(160 -160) = 71.27438 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23333, 0.50000, 0.01667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.34321 eV 1 --> A + e( 2 - 3) = -5.34219 eV 2 --> 2 A + e( 4 - 4) = -5.04620 eV 1 --> A + e( 5 - 5) = -1.44709 eV 1 --> A + e( 6 - 6) = -1.21291 eV 1 --> A + e( 7 - 8) = -0.96280 eV 2 --> 2 A + e( 9 - 10) = 2.83647 eV 2 --> 2 A + e( 11 - 11) = 2.95661 eV 1 --> A + e( 12 - 12) = 3.16799 eV 1 --> A + e( 13 - 13) = 4.45088 eV 1 --> A + e( 14 - 15) = 4.50464 eV 2 --> 2 A + e( 16 - 16) = 4.65132 eV 1 --> A + e( 17 - 17) = 6.55682 eV 1 --> A + e( 18 - 18) = 6.87241 eV 1 --> A + e( 19 - 20) = 6.98221 eV 2 --> 2 A + e( 21 - 21) = 7.60441 eV 1 --> A + e( 22 - 23) = 7.69506 eV 2 --> 2 A + e( 24 - 24) = 7.86651 eV 1 --> A + e( 25 - 26) = 8.06103 eV 2 --> 2 A + e( 27 - 27) = 8.07632 eV 1 --> A + e( 28 - 28) = 8.16059 eV 1 --> A + e( 29 - 29) = 10.34767 eV 1 --> A + e( 30 - 31) = 10.44126 eV 2 --> 2 A + e( 32 - 32) = 10.75219 eV 1 --> A + e( 33 - 34) = 19.76964 eV 2 --> 2 A + e( 35 - 35) = 20.21914 eV 1 --> A + e( 36 - 36) = 20.27808 eV 1 --> A + e( 37 - 37) = 21.44975 eV 1 --> A + e( 38 - 39) = 21.93709 eV 2 --> 2 A + e( 40 - 40) = 21.94816 eV 1 --> A + e( 41 - 41) = 23.16995 eV 1 --> A + e( 42 - 42) = 23.45857 eV 1 --> A + e( 43 - 44) = 23.64928 eV 2 --> 2 A + e( 45 - 45) = 23.88404 eV 1 --> A + e( 46 - 47) = 24.21652 eV 2 --> 2 A + e( 48 - 48) = 24.49153 eV 1 --> A + e( 49 - 49) = 24.75445 eV 1 --> A + e( 50 - 51) = 24.97497 eV 2 --> 2 A + e( 52 - 53) = 25.05313 eV 2 --> 2 A + e( 54 - 54) = 25.16030 eV 1 --> A + e( 55 - 55) = 25.28981 eV 1 --> A + e( 56 - 56) = 25.56472 eV 1 --> A + e( 57 - 57) = 26.34423 eV 1 --> A + e( 58 - 59) = 26.42612 eV 2 --> 2 A + e( 60 - 60) = 26.83571 eV 1 --> A + e( 61 - 62) = 27.86759 eV 2 --> 2 A + e( 63 - 63) = 27.90738 eV 1 --> A + e( 64 - 64) = 28.10259 eV 1 --> A + e( 65 - 65) = 31.28575 eV 1 --> A + e( 66 - 66) = 31.65704 eV 1 --> A + e( 67 - 68) = 31.69360 eV 2 --> 2 A + e( 69 - 69) = 34.06349 eV 1 --> A + e( 70 - 71) = 34.12170 eV 2 --> 2 A + e( 72 - 72) = 34.28430 eV 1 --> A + e( 73 - 73) = 34.87552 eV 1 --> A + e( 74 - 74) = 34.94149 eV 1 --> A + e( 75 - 76) = 35.06780 eV 2 --> 2 A + e( 77 - 77) = 36.24192 eV 1 --> A + e( 78 - 78) = 36.38021 eV 1 --> A + e( 79 - 80) = 36.38264 eV 2 --> 2 A + e( 81 - 81) = 38.73735 eV 1 --> A + e( 82 - 82) = 39.23543 eV 1 --> A + e( 83 - 84) = 39.47415 eV 2 --> 2 A + e( 85 - 85) = 39.61491 eV 1 --> A + e( 86 - 86) = 39.89079 eV 1 --> A + e( 87 - 88) = 40.22202 eV 2 --> 2 A + e( 89 - 90) = 46.11849 eV 2 --> 2 A + e( 91 - 92) = 46.22636 eV 2 --> 2 A + e( 93 - 93) = 46.35160 eV 1 --> A + e( 94 - 94) = 46.48264 eV 1 --> A + e( 95 - 95) = 46.59217 eV 1 --> A + e( 96 - 96) = 46.64106 eV 1 --> A + e( 97 - 97) = 46.88556 eV 1 --> A + e( 98 - 98) = 47.11304 eV 1 --> A + e( 99 -100) = 47.17245 eV 2 --> 2 A + e(101 -101) = 52.25747 eV 1 --> A + e(102 -102) = 52.53965 eV 1 --> A + e(103 -104) = 52.83764 eV 2 --> 2 A + e(105 -105) = 53.20123 eV 1 --> A + e(106 -107) = 53.37552 eV 2 --> 2 A + e(108 -108) = 53.43113 eV 1 --> A + e(109 -110) = 54.76435 eV 2 --> 2 A + e(111 -111) = 54.77138 eV 1 --> A + e(112 -112) = 54.93149 eV 1 --> A + e(113 -113) = 55.13173 eV 1 --> A + e(114 -114) = 55.20244 eV 1 --> A + e(115 -116) = 55.24306 eV 2 --> 2 A + e(117 -118) = 55.91832 eV 2 --> 2 A + e(119 -119) = 56.79540 eV 1 --> A + e(120 -120) = 56.96728 eV 1 --> A + e(121 -121) = 57.39684 eV 1 --> A + e(122 -123) = 57.60415 eV 2 --> 2 A + e(124 -124) = 57.67582 eV 1 --> A + e(125 -125) = 58.05371 eV 1 --> A + e(126 -126) = 58.05574 eV 1 --> A + e(127 -128) = 58.31349 eV 2 --> 2 A + e(129 -129) = 58.99094 eV 1 --> A + e(130 -130) = 59.06705 eV 1 --> A + e(131 -132) = 59.41239 eV 2 --> 2 A + e(133 -133) = 64.51687 eV 1 --> A + e(134 -135) = 64.97206 eV 2 --> 2 A + e(136 -137) = 65.19282 eV 2 --> 2 A + e(138 -138) = 65.76902 eV 1 --> A + e(139 -139) = 65.88187 eV 1 --> A + e(140 -140) = 65.94704 eV 1 --> A + e(141 -141) = 66.10552 eV 1 --> A + e(142 -143) = 66.24362 eV 2 --> 2 A + e(144 -144) = 66.45859 eV 1 --> A + e(145 -146) = 67.07650 eV 2 --> 2 A + e(147 -147) = 67.61909 eV 1 --> A + e(148 -148) = 67.94464 eV 1 --> A + e(149 -149) = 68.40962 eV 1 --> A + e(150 -151) = 68.42252 eV 2 --> 2 A + e(152 -153) = 68.84238 eV 2 --> 2 A + e(154 -154) = 68.98410 eV 1 --> A + e(155 -155) = 69.14711 eV 1 --> A + e(156 -156) = 69.56871 eV 1 --> A + e(157 -157) = 70.60787 eV 1 --> A + e(158 -159) = 71.16233 eV 2 --> 2 A + e(160 -160) = 71.22762 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23750, 0.50000, 0.01250 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.32674 eV 1 --> A + e( 2 - 3) = -5.32587 eV 2 --> 2 A + e( 4 - 4) = -5.10380 eV 1 --> A + e( 5 - 5) = -1.37185 eV 1 --> A + e( 6 - 6) = -1.19773 eV 1 --> A + e( 7 - 8) = -1.00890 eV 2 --> 2 A + e( 9 - 10) = 2.87323 eV 2 --> 2 A + e( 11 - 11) = 2.95887 eV 1 --> A + e( 12 - 12) = 3.11654 eV 1 --> A + e( 13 - 13) = 4.46436 eV 1 --> A + e( 14 - 15) = 4.49884 eV 2 --> 2 A + e( 16 - 16) = 4.61401 eV 1 --> A + e( 17 - 17) = 6.63403 eV 1 --> A + e( 18 - 18) = 6.87147 eV 1 --> A + e( 19 - 20) = 6.96060 eV 2 --> 2 A + e( 21 - 21) = 7.67294 eV 1 --> A + e( 22 - 23) = 7.74686 eV 2 --> 2 A + e( 24 - 24) = 7.86978 eV 1 --> A + e( 25 - 26) = 8.00999 eV 2 --> 2 A + e( 27 - 27) = 8.03351 eV 1 --> A + e( 28 - 28) = 8.09888 eV 1 --> A + e( 29 - 29) = 10.38667 eV 1 --> A + e( 30 - 31) = 10.45739 eV 2 --> 2 A + e( 32 - 32) = 10.69238 eV 1 --> A + e( 33 - 34) = 19.82755 eV 2 --> 2 A + e( 35 - 35) = 20.16444 eV 1 --> A + e( 36 - 36) = 20.20953 eV 1 --> A + e( 37 - 37) = 21.53808 eV 1 --> A + e( 38 - 39) = 21.90487 eV 2 --> 2 A + e( 40 - 40) = 21.91406 eV 1 --> A + e( 41 - 41) = 23.24586 eV 1 --> A + e( 42 - 42) = 23.46710 eV 1 --> A + e( 43 - 44) = 23.60800 eV 2 --> 2 A + e( 45 - 45) = 23.96582 eV 1 --> A + e( 46 - 47) = 24.21862 eV 2 --> 2 A + e( 48 - 48) = 24.42237 eV 1 --> A + e( 49 - 49) = 24.82011 eV 1 --> A + e( 50 - 51) = 24.99754 eV 2 --> 2 A + e( 52 - 53) = 25.07405 eV 2 --> 2 A + e( 54 - 54) = 25.16389 eV 1 --> A + e( 55 - 55) = 25.22173 eV 1 --> A + e( 56 - 56) = 25.47016 eV 1 --> A + e( 57 - 57) = 26.38386 eV 1 --> A + e( 58 - 59) = 26.44137 eV 2 --> 2 A + e( 60 - 60) = 26.75337 eV 1 --> A + e( 61 - 62) = 27.89427 eV 2 --> 2 A + e( 63 - 63) = 27.92088 eV 1 --> A + e( 64 - 64) = 28.07934 eV 1 --> A + e( 65 - 65) = 31.35294 eV 1 --> A + e( 66 - 66) = 31.62283 eV 1 --> A + e( 67 - 68) = 31.65913 eV 2 --> 2 A + e( 69 - 69) = 34.08492 eV 1 --> A + e( 70 - 71) = 34.12768 eV 2 --> 2 A + e( 72 - 72) = 34.24966 eV 1 --> A + e( 73 - 73) = 34.90325 eV 1 --> A + e( 74 - 74) = 34.95752 eV 1 --> A + e( 75 - 76) = 35.05010 eV 2 --> 2 A + e( 77 - 77) = 36.27226 eV 1 --> A + e( 78 - 78) = 36.37444 eV 1 --> A + e( 79 - 80) = 36.37600 eV 2 --> 2 A + e( 81 - 81) = 38.85246 eV 1 --> A + e( 82 - 82) = 39.22891 eV 1 --> A + e( 83 - 84) = 39.40658 eV 2 --> 2 A + e( 85 - 85) = 39.70295 eV 1 --> A + e( 86 - 86) = 39.91090 eV 1 --> A + e( 87 - 88) = 40.15968 eV 2 --> 2 A + e( 89 - 90) = 46.26188 eV 2 --> 2 A + e( 91 - 92) = 46.26885 eV 2 --> 2 A + e( 93 - 93) = 46.34857 eV 1 --> A + e( 94 - 94) = 46.44760 eV 1 --> A + e( 95 - 95) = 46.61966 eV 1 --> A + e( 96 - 96) = 46.66483 eV 1 --> A + e( 97 - 97) = 46.84732 eV 1 --> A + e( 98 - 98) = 47.01893 eV 1 --> A + e( 99 -100) = 47.05997 eV 2 --> 2 A + e(101 -101) = 52.34420 eV 1 --> A + e(102 -102) = 52.55370 eV 1 --> A + e(103 -104) = 52.77497 eV 2 --> 2 A + e(105 -105) = 53.22739 eV 1 --> A + e(106 -107) = 53.37071 eV 2 --> 2 A + e(108 -108) = 53.40903 eV 1 --> A + e(109 -110) = 54.79848 eV 2 --> 2 A + e(111 -111) = 54.80004 eV 1 --> A + e(112 -112) = 54.98261 eV 1 --> A + e(113 -113) = 55.12530 eV 1 --> A + e(114 -114) = 55.13604 eV 1 --> A + e(115 -116) = 55.22229 eV 2 --> 2 A + e(117 -118) = 56.04764 eV 2 --> 2 A + e(119 -119) = 56.71412 eV 1 --> A + e(120 -120) = 57.08974 eV 1 --> A + e(121 -121) = 57.16258 eV 1 --> A + e(122 -123) = 57.56828 eV 2 --> 2 A + e(124 -124) = 57.62230 eV 1 --> A + e(125 -125) = 58.08568 eV 1 --> A + e(126 -126) = 58.08853 eV 1 --> A + e(127 -128) = 58.28552 eV 2 --> 2 A + e(129 -129) = 59.05375 eV 1 --> A + e(130 -130) = 59.10464 eV 1 --> A + e(131 -132) = 59.36323 eV 2 --> 2 A + e(133 -133) = 64.65618 eV 1 --> A + e(134 -135) = 64.99779 eV 2 --> 2 A + e(136 -137) = 65.29948 eV 2 --> 2 A + e(138 -138) = 65.68428 eV 1 --> A + e(139 -139) = 65.86627 eV 1 --> A + e(140 -140) = 65.88151 eV 1 --> A + e(141 -141) = 65.98132 eV 1 --> A + e(142 -143) = 66.24804 eV 2 --> 2 A + e(144 -144) = 66.41400 eV 1 --> A + e(145 -146) = 67.14033 eV 2 --> 2 A + e(147 -147) = 67.56346 eV 1 --> A + e(148 -148) = 67.79933 eV 1 --> A + e(149 -149) = 68.45501 eV 1 --> A + e(150 -151) = 68.46632 eV 2 --> 2 A + e(152 -153) = 68.88902 eV 2 --> 2 A + e(154 -154) = 68.99311 eV 1 --> A + e(155 -155) = 69.01689 eV 1 --> A + e(156 -156) = 69.43930 eV 1 --> A + e(157 -157) = 70.72329 eV 1 --> A + e(158 -159) = 71.12988 eV 2 --> 2 A + e(160 -160) = 71.18092 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24167, 0.50000, 0.00833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.30954 eV 1 --> A + e( 2 - 3) = -5.30895 eV 2 --> 2 A + e( 4 - 4) = -5.16084 eV 1 --> A + e( 5 - 5) = -1.29679 eV 1 --> A + e( 6 - 6) = -1.18154 eV 1 --> A + e( 7 - 8) = -1.05511 eV 2 --> 2 A + e( 9 - 10) = 2.90699 eV 2 --> 2 A + e( 11 - 11) = 2.96058 eV 1 --> A + e( 12 - 12) = 3.06500 eV 1 --> A + e( 13 - 13) = 4.47791 eV 1 --> A + e( 14 - 15) = 4.49711 eV 2 --> 2 A + e( 16 - 16) = 4.57706 eV 1 --> A + e( 17 - 17) = 6.71163 eV 1 --> A + e( 18 - 18) = 6.87052 eV 1 --> A + e( 19 - 20) = 6.93460 eV 2 --> 2 A + e( 21 - 21) = 7.74170 eV 1 --> A + e( 22 - 23) = 7.79963 eV 2 --> 2 A + e( 24 - 24) = 7.87309 eV 1 --> A + e( 25 - 26) = 7.96202 eV 2 --> 2 A + e( 27 - 27) = 7.99074 eV 1 --> A + e( 28 - 28) = 8.03476 eV 1 --> A + e( 29 - 29) = 10.42528 eV 1 --> A + e( 30 - 31) = 10.47247 eV 2 --> 2 A + e( 32 - 32) = 10.62979 eV 1 --> A + e( 33 - 34) = 19.88572 eV 2 --> 2 A + e( 35 - 35) = 20.11047 eV 1 --> A + e( 36 - 36) = 20.14117 eV 1 --> A + e( 37 - 37) = 21.62740 eV 1 --> A + e( 38 - 39) = 21.87364 eV 2 --> 2 A + e( 40 - 40) = 21.87995 eV 1 --> A + e( 41 - 41) = 23.32357 eV 1 --> A + e( 42 - 42) = 23.47402 eV 1 --> A + e( 43 - 44) = 23.56626 eV 2 --> 2 A + e( 45 - 45) = 24.04762 eV 1 --> A + e( 46 - 47) = 24.21838 eV 2 --> 2 A + e( 48 - 48) = 24.35270 eV 1 --> A + e( 49 - 49) = 24.88617 eV 1 --> A + e( 50 - 51) = 25.01013 eV 2 --> 2 A + e( 52 - 53) = 25.10428 eV 2 --> 2 A + e( 54 - 54) = 25.15378 eV 1 --> A + e( 55 - 55) = 25.16899 eV 1 --> A + e( 56 - 56) = 25.37525 eV 1 --> A + e( 57 - 57) = 26.42077 eV 1 --> A + e( 58 - 59) = 26.45904 eV 2 --> 2 A + e( 60 - 60) = 26.66974 eV 1 --> A + e( 61 - 62) = 27.91947 eV 2 --> 2 A + e( 63 - 63) = 27.93400 eV 1 --> A + e( 64 - 64) = 28.04798 eV 1 --> A + e( 65 - 65) = 31.42133 eV 1 --> A + e( 66 - 66) = 31.59504 eV 1 --> A + e( 67 - 68) = 31.62568 eV 2 --> 2 A + e( 69 - 69) = 34.10617 eV 1 --> A + e( 70 - 71) = 34.13387 eV 2 --> 2 A + e( 72 - 72) = 34.21524 eV 1 --> A + e( 73 - 73) = 34.93238 eV 1 --> A + e( 74 - 74) = 34.97141 eV 1 --> A + e( 75 - 76) = 35.03159 eV 2 --> 2 A + e( 77 - 77) = 36.29765 eV 1 --> A + e( 78 - 78) = 36.36762 eV 1 --> A + e( 79 - 80) = 36.36829 eV 2 --> 2 A + e( 81 - 81) = 38.97055 eV 1 --> A + e( 82 - 82) = 39.22330 eV 1 --> A + e( 83 - 84) = 39.34069 eV 2 --> 2 A + e( 85 - 85) = 39.79293 eV 1 --> A + e( 86 - 86) = 39.93194 eV 1 --> A + e( 87 - 88) = 40.09882 eV 2 --> 2 A + e( 89 - 90) = 46.29295 eV 2 --> 2 A + e( 91 - 91) = 46.34578 eV 1 --> A + e( 92 - 92) = 46.41268 eV 1 --> A + e( 93 - 94) = 46.42009 eV 2 --> 2 A + e( 95 - 95) = 46.64808 eV 1 --> A + e( 96 - 96) = 46.68969 eV 1 --> A + e( 97 - 97) = 46.80479 eV 1 --> A + e( 98 - 98) = 46.92583 eV 1 --> A + e( 99 -100) = 46.94774 eV 2 --> 2 A + e(101 -101) = 52.43068 eV 1 --> A + e(102 -102) = 52.56900 eV 1 --> A + e(103 -104) = 52.71487 eV 2 --> 2 A + e(105 -105) = 53.25984 eV 1 --> A + e(106 -107) = 53.36371 eV 2 --> 2 A + e(108 -108) = 53.38707 eV 1 --> A + e(109 -110) = 54.82823 eV 2 --> 2 A + e(111 -111) = 54.82910 eV 1 --> A + e(112 -112) = 55.03543 eV 1 --> A + e(113 -113) = 55.04717 eV 1 --> A + e(114 -114) = 55.13965 eV 1 --> A + e(115 -116) = 55.19923 eV 2 --> 2 A + e(117 -118) = 56.18456 eV 2 --> 2 A + e(119 -119) = 56.63329 eV 1 --> A + e(120 -120) = 56.93045 eV 1 --> A + e(121 -121) = 57.21132 eV 1 --> A + e(122 -123) = 57.53259 eV 2 --> 2 A + e(124 -124) = 57.56820 eV 1 --> A + e(125 -125) = 58.11958 eV 1 --> A + e(126 -126) = 58.12178 eV 1 --> A + e(127 -128) = 58.25517 eV 2 --> 2 A + e(129 -129) = 59.11283 eV 1 --> A + e(130 -130) = 59.14293 eV 1 --> A + e(131 -132) = 59.31477 eV 2 --> 2 A + e(133 -133) = 64.79698 eV 1 --> A + e(134 -135) = 65.02457 eV 2 --> 2 A + e(136 -137) = 65.40556 eV 2 --> 2 A + e(138 -138) = 65.48493 eV 1 --> A + e(139 -139) = 65.78334 eV 1 --> A + e(140 -140) = 65.85729 eV 1 --> A + e(141 -141) = 65.99453 eV 1 --> A + e(142 -143) = 66.24408 eV 2 --> 2 A + e(144 -144) = 66.35964 eV 1 --> A + e(145 -146) = 67.21639 eV 2 --> 2 A + e(147 -147) = 67.50399 eV 1 --> A + e(148 -148) = 67.65697 eV 1 --> A + e(149 -149) = 68.50218 eV 1 --> A + e(150 -151) = 68.51084 eV 2 --> 2 A + e(152 -152) = 68.88254 eV 1 --> A + e(153 -154) = 68.93845 eV 2 --> 2 A + e(155 -155) = 69.00659 eV 1 --> A + e(156 -156) = 69.30909 eV 1 --> A + e(157 -157) = 70.83437 eV 1 --> A + e(158 -159) = 71.09898 eV 2 --> 2 A + e(160 -160) = 71.13211 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24583, 0.50000, 0.00417 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.29171 eV 1 --> A + e( 2 - 3) = -5.29141 eV 2 --> 2 A + e( 4 - 4) = -5.21733 eV 1 --> A + e( 5 - 5) = -1.22196 eV 1 --> A + e( 6 - 6) = -1.16476 eV 1 --> A + e( 7 - 8) = -1.10129 eV 2 --> 2 A + e( 9 - 10) = 2.93721 eV 2 --> 2 A + e( 11 - 11) = 2.96222 eV 1 --> A + e( 12 - 12) = 3.01405 eV 1 --> A + e( 13 - 13) = 4.49208 eV 1 --> A + e( 14 - 15) = 4.49960 eV 2 --> 2 A + e( 16 - 16) = 4.54130 eV 1 --> A + e( 17 - 17) = 6.78961 eV 1 --> A + e( 18 - 18) = 6.86936 eV 1 --> A + e( 19 - 20) = 6.90384 eV 2 --> 2 A + e( 21 - 21) = 7.81066 eV 1 --> A + e( 22 - 23) = 7.85274 eV 2 --> 2 A + e( 24 - 24) = 7.87644 eV 1 --> A + e( 25 - 26) = 7.91857 eV 2 --> 2 A + e( 27 - 27) = 7.94832 eV 1 --> A + e( 28 - 28) = 7.97083 eV 1 --> A + e( 29 - 29) = 10.46351 eV 1 --> A + e( 30 - 31) = 10.48723 eV 2 --> 2 A + e( 32 - 32) = 10.56608 eV 1 --> A + e( 33 - 34) = 19.94496 eV 2 --> 2 A + e( 35 - 35) = 20.05725 eV 1 --> A + e( 36 - 36) = 20.07290 eV 1 --> A + e( 37 - 37) = 21.71916 eV 1 --> A + e( 38 - 39) = 21.84267 eV 2 --> 2 A + e( 40 - 40) = 21.84606 eV 1 --> A + e( 41 - 41) = 23.40264 eV 1 --> A + e( 42 - 42) = 23.47929 eV 1 --> A + e( 43 - 44) = 23.52461 eV 2 --> 2 A + e( 45 - 45) = 24.12955 eV 1 --> A + e( 46 - 47) = 24.21599 eV 2 --> 2 A + e( 48 - 48) = 24.28242 eV 1 --> A + e( 49 - 49) = 24.95225 eV 1 --> A + e( 50 - 51) = 25.01618 eV 2 --> 2 A + e( 52 - 52) = 25.08598 eV 1 --> A + e( 53 - 54) = 25.14178 eV 2 --> 2 A + e( 55 - 55) = 25.17560 eV 1 --> A + e( 56 - 56) = 25.27970 eV 1 --> A + e( 57 - 57) = 26.46032 eV 1 --> A + e( 58 - 59) = 26.47857 eV 2 --> 2 A + e( 60 - 60) = 26.58529 eV 1 --> A + e( 61 - 62) = 27.94185 eV 2 --> 2 A + e( 63 - 63) = 27.94779 eV 1 --> A + e( 64 - 64) = 28.00880 eV 1 --> A + e( 65 - 65) = 31.49087 eV 1 --> A + e( 66 - 66) = 31.57453 eV 1 --> A + e( 67 - 68) = 31.59275 eV 2 --> 2 A + e( 69 - 69) = 34.12690 eV 1 --> A + e( 70 - 71) = 34.14037 eV 2 --> 2 A + e( 72 - 72) = 34.18106 eV 1 --> A + e( 73 - 73) = 34.96230 eV 1 --> A + e( 74 - 74) = 34.98322 eV 1 --> A + e( 75 - 76) = 35.01259 eV 2 --> 2 A + e( 77 - 77) = 36.32539 eV 1 --> A + e( 78 - 78) = 36.36009 eV 1 --> A + e( 79 - 80) = 36.36023 eV 2 --> 2 A + e( 81 - 81) = 39.09146 eV 1 --> A + e( 82 - 82) = 39.21865 eV 1 --> A + e( 83 - 84) = 39.27689 eV 2 --> 2 A + e( 85 - 85) = 39.88491 eV 1 --> A + e( 86 - 86) = 39.95445 eV 1 --> A + e( 87 - 88) = 40.03813 eV 2 --> 2 A + e( 89 - 90) = 46.31949 eV 2 --> 2 A + e( 91 - 91) = 46.34337 eV 1 --> A + e( 92 - 92) = 46.37725 eV 1 --> A + e( 93 - 94) = 46.57193 eV 2 --> 2 A + e( 95 - 95) = 46.67734 eV 1 --> A + e( 96 - 96) = 46.71564 eV 1 --> A + e( 97 - 97) = 46.75811 eV 1 --> A + e( 98 - 98) = 46.83375 eV 1 --> A + e( 99 -100) = 46.83637 eV 2 --> 2 A + e(101 -101) = 52.51705 eV 1 --> A + e(102 -102) = 52.58554 eV 1 --> A + e(103 -104) = 52.65749 eV 2 --> 2 A + e(105 -105) = 53.29843 eV 1 --> A + e(106 -107) = 53.35451 eV 2 --> 2 A + e(108 -108) = 53.36503 eV 1 --> A + e(109 -110) = 54.85705 eV 2 --> 2 A + e(111 -111) = 54.85789 eV 1 --> A + e(112 -112) = 54.96712 eV 1 --> A + e(113 -113) = 55.08973 eV 1 --> A + e(114 -114) = 55.14274 eV 1 --> A + e(115 -116) = 55.17361 eV 2 --> 2 A + e(117 -118) = 56.32762 eV 2 --> 2 A + e(119 -119) = 56.55378 eV 1 --> A + e(120 -120) = 56.70111 eV 1 --> A + e(121 -121) = 57.33550 eV 1 --> A + e(122 -123) = 57.49683 eV 2 --> 2 A + e(124 -124) = 57.51442 eV 1 --> A + e(125 -125) = 58.15419 eV 1 --> A + e(126 -126) = 58.15544 eV 1 --> A + e(127 -128) = 58.22335 eV 2 --> 2 A + e(129 -129) = 59.16878 eV 1 --> A + e(130 -130) = 59.18184 eV 1 --> A + e(131 -132) = 59.26729 eV 2 --> 2 A + e(133 -133) = 64.93887 eV 1 --> A + e(134 -135) = 65.05258 eV 2 --> 2 A + e(136 -136) = 65.28402 eV 1 --> A + e(137 -138) = 65.51022 eV 2 --> 2 A + e(139 -139) = 65.69925 eV 1 --> A + e(140 -140) = 65.73462 eV 1 --> A + e(141 -141) = 66.10765 eV 1 --> A + e(142 -143) = 66.23396 eV 2 --> 2 A + e(144 -144) = 66.29529 eV 1 --> A + e(145 -146) = 67.30039 eV 2 --> 2 A + e(147 -147) = 67.44661 eV 1 --> A + e(148 -148) = 67.51997 eV 1 --> A + e(149 -149) = 68.55115 eV 1 --> A + e(150 -151) = 68.55608 eV 2 --> 2 A + e(152 -152) = 68.74418 eV 1 --> A + e(153 -154) = 68.99024 eV 2 --> 2 A + e(155 -155) = 69.02396 eV 1 --> A + e(156 -156) = 69.17754 eV 1 --> A + e(157 -157) = 70.94074 eV 1 --> A + e(158 -159) = 71.06935 eV 2 --> 2 A + e(160 -160) = 71.08644 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.50000, 0.00000 ) + + point group S_4 (-4) + there are 4 classes + the character table: + + E S4^3 C2 S4 +A 1.00 1.00 1.00 1.00 +B 1.00 -1.00 1.00 -1.00 +E 1.00 0.00 -1.00 0.00 +E* 1.00 0.00 -1.00 0.00 + imaginary part +A 0.00 0.00 0.00 0.00 +B 0.00 0.00 0.00 0.00 +E 0.00 1.00 0.00 -1.00 +E* 0.00 -1.00 0.00 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + S4^3 4 + + C2 2 + + S4 3 + + + Band symmetry, S_4 (-4) point group: + + e( 1 - 4) = -5.27327 eV 4 --> A W_1 + e( 1 - 4) = -5.27327 eV 4 --> B W_3 + e( 1 - 4) = -5.27327 eV 4 --> E W_4 + e( 1 - 4) = -5.27327 eV 4 --> E* W_2 + e( 5 - 8) = -1.14739 eV 4 --> A W_1 + e( 5 - 8) = -1.14739 eV 4 --> B W_3 + e( 5 - 8) = -1.14739 eV 4 --> E W_4 + e( 5 - 8) = -1.14739 eV 4 --> E* W_2 + e( 9 - 12) = 2.96363 eV 4 --> A W_1 + e( 9 - 12) = 2.96363 eV 4 --> B W_3 + e( 9 - 12) = 2.96363 eV 4 --> E W_4 + e( 9 - 12) = 2.96363 eV 4 --> E* W_2 + e( 13 - 16) = 4.50673 eV 4 --> A W_1 + e( 13 - 16) = 4.50673 eV 4 --> B W_3 + e( 13 - 16) = 4.50673 eV 4 --> E W_4 + e( 13 - 16) = 4.50673 eV 4 --> E* W_2 + e( 17 - 20) = 6.86796 eV 4 --> A W_1 + e( 17 - 20) = 6.86796 eV 4 --> B W_3 + e( 17 - 20) = 6.86796 eV 4 --> E W_4 + e( 17 - 20) = 6.86796 eV 4 --> E* W_2 + e( 21 - 24) = 7.87981 eV 4 --> A W_1 + e( 21 - 24) = 7.87981 eV 4 --> B W_3 + e( 21 - 24) = 7.87981 eV 4 --> E W_4 + e( 21 - 24) = 7.87981 eV 4 --> E* W_2 + e( 25 - 28) = 7.90615 eV 4 --> A W_1 + e( 25 - 28) = 7.90615 eV 4 --> B W_3 + e( 25 - 28) = 7.90615 eV 4 --> E W_4 + e( 25 - 28) = 7.90615 eV 4 --> E* W_2 + e( 29 - 32) = 10.50134 eV 4 --> A W_1 + e( 29 - 32) = 10.50134 eV 4 --> B W_3 + e( 29 - 32) = 10.50134 eV 4 --> E W_4 + e( 29 - 32) = 10.50134 eV 4 --> E* W_2 + e( 33 - 36) = 20.00477 eV 4 --> A W_1 + e( 33 - 36) = 20.00477 eV 4 --> B W_3 + e( 33 - 36) = 20.00477 eV 4 --> E W_4 + e( 33 - 36) = 20.00477 eV 4 --> E* W_2 + e( 37 - 40) = 21.81230 eV 4 --> A W_1 + e( 37 - 40) = 21.81230 eV 4 --> B W_3 + e( 37 - 40) = 21.81230 eV 4 --> E W_4 + e( 37 - 40) = 21.81230 eV 4 --> E* W_2 + e( 41 - 44) = 23.48289 eV 4 --> A W_1 + e( 41 - 44) = 23.48289 eV 4 --> B W_3 + e( 41 - 44) = 23.48289 eV 4 --> E W_4 + e( 41 - 44) = 23.48289 eV 4 --> E* W_2 + e( 45 - 48) = 24.21155 eV 4 --> A W_1 + e( 45 - 48) = 24.21155 eV 4 --> B W_3 + e( 45 - 48) = 24.21155 eV 4 --> E W_4 + e( 45 - 48) = 24.21155 eV 4 --> E* W_2 + e( 49 - 52) = 25.01833 eV 4 --> A W_1 + e( 49 - 52) = 25.01833 eV 4 --> B W_3 + e( 49 - 52) = 25.01833 eV 4 --> E W_4 + e( 49 - 52) = 25.01833 eV 4 --> E* W_2 + e( 53 - 56) = 25.18373 eV 4 --> A W_1 + e( 53 - 56) = 25.18373 eV 4 --> B W_3 + e( 53 - 56) = 25.18373 eV 4 --> E W_4 + e( 53 - 56) = 25.18373 eV 4 --> E* W_2 + e( 57 - 60) = 26.50021 eV 4 --> A W_1 + e( 57 - 60) = 26.50021 eV 4 --> B W_3 + e( 57 - 60) = 26.50021 eV 4 --> E W_4 + e( 57 - 60) = 26.50021 eV 4 --> E* W_2 + e( 61 - 64) = 27.96170 eV 4 --> A W_1 + e( 61 - 64) = 27.96170 eV 4 --> B W_3 + e( 61 - 64) = 27.96170 eV 4 --> E W_4 + e( 61 - 64) = 27.96170 eV 4 --> E* W_2 + e( 65 - 68) = 31.56130 eV 4 --> A W_1 + e( 65 - 68) = 31.56130 eV 4 --> B W_3 + e( 65 - 68) = 31.56130 eV 4 --> E W_4 + e( 65 - 68) = 31.56130 eV 4 --> E* W_2 + e( 69 - 72) = 34.14713 eV 4 --> A W_1 + e( 69 - 72) = 34.14713 eV 4 --> B W_3 + e( 69 - 72) = 34.14713 eV 4 --> E W_4 + e( 69 - 72) = 34.14713 eV 4 --> E* W_2 + e( 73 - 76) = 34.99298 eV 4 --> A W_1 + e( 73 - 76) = 34.99298 eV 4 --> B W_3 + e( 73 - 76) = 34.99298 eV 4 --> E W_4 + e( 73 - 76) = 34.99298 eV 4 --> E* W_2 + e( 77 - 80) = 36.35183 eV 4 --> A W_1 + e( 77 - 80) = 36.35183 eV 4 --> B W_3 + e( 77 - 80) = 36.35183 eV 4 --> E W_4 + e( 77 - 80) = 36.35183 eV 4 --> E* W_2 + e( 81 - 84) = 39.21503 eV 4 --> A W_1 + e( 81 - 84) = 39.21503 eV 4 --> B W_3 + e( 81 - 84) = 39.21503 eV 4 --> E W_4 + e( 81 - 84) = 39.21503 eV 4 --> E* W_2 + e( 85 - 88) = 39.97832 eV 4 --> A W_1 + e( 85 - 88) = 39.97832 eV 4 --> B W_3 + e( 85 - 88) = 39.97832 eV 4 --> E W_4 + e( 85 - 88) = 39.97832 eV 4 --> E* W_2 + e( 89 - 92) = 46.34120 eV 4 --> A W_1 + e( 89 - 92) = 46.34120 eV 4 --> B W_3 + e( 89 - 92) = 46.34120 eV 4 --> E W_4 + e( 89 - 92) = 46.34120 eV 4 --> E* W_2 + e( 93 - 96) = 46.70743 eV 4 --> A W_1 + e( 93 - 96) = 46.70743 eV 4 --> B W_3 + e( 93 - 96) = 46.70743 eV 4 --> E W_4 + e( 93 - 96) = 46.70743 eV 4 --> E* W_2 + e( 97 -100) = 46.74271 eV 4 --> A W_1 + e( 97 -100) = 46.74271 eV 4 --> B W_3 + e( 97 -100) = 46.74271 eV 4 --> E W_4 + e( 97 -100) = 46.74271 eV 4 --> E* W_2 + e(101 -104) = 52.60336 eV 4 --> A W_1 + e(101 -104) = 52.60336 eV 4 --> B W_3 + e(101 -104) = 52.60336 eV 4 --> E W_4 + e(101 -104) = 52.60336 eV 4 --> E* W_2 + e(105 -108) = 53.34298 eV 4 --> A W_1 + e(105 -108) = 53.34298 eV 4 --> B W_3 + e(105 -108) = 53.34298 eV 4 --> E W_4 + e(105 -108) = 53.34298 eV 4 --> E* W_2 + e(109 -112) = 54.88528 eV 4 --> A W_1 + e(109 -112) = 54.88528 eV 4 --> B W_3 + e(109 -112) = 54.88528 eV 4 --> E W_4 + e(109 -112) = 54.88528 eV 4 --> E* W_2 + e(113 -116) = 55.14544 eV 4 --> A W_1 + e(113 -116) = 55.14544 eV 4 --> B W_3 + e(113 -116) = 55.14544 eV 4 --> E W_4 + e(113 -116) = 55.14544 eV 4 --> E* W_2 + e(117 -120) = 56.47566 eV 4 --> A W_1 + e(117 -120) = 56.47566 eV 4 --> B W_3 + e(117 -120) = 56.47566 eV 4 --> E W_4 + e(117 -120) = 56.47566 eV 4 --> E* W_2 + e(121 -124) = 57.46085 eV 4 --> A W_1 + e(121 -124) = 57.46085 eV 4 --> B W_3 + e(121 -124) = 57.46085 eV 4 --> E W_4 + e(121 -124) = 57.46085 eV 4 --> E* W_2 + e(125 -128) = 58.18948 eV 4 --> A W_1 + e(125 -128) = 58.18948 eV 4 --> B W_3 + e(125 -128) = 58.18948 eV 4 --> E W_4 + e(125 -128) = 58.18948 eV 4 --> E* W_2 + e(129 -132) = 59.22126 eV 4 --> A W_1 + e(129 -132) = 59.22126 eV 4 --> B W_3 + e(129 -132) = 59.22126 eV 4 --> E W_4 + e(129 -132) = 59.22126 eV 4 --> E* W_2 + e(133 -136) = 65.08176 eV 4 --> A W_1 + e(133 -136) = 65.08176 eV 4 --> B W_3 + e(133 -136) = 65.08176 eV 4 --> E W_4 + e(133 -136) = 65.08176 eV 4 --> E* W_2 + e(137 -140) = 65.61375 eV 4 --> A W_1 + e(137 -140) = 65.61375 eV 4 --> B W_3 + e(137 -140) = 65.61375 eV 4 --> E W_4 + e(137 -140) = 65.61375 eV 4 --> E* W_2 + e(141 -144) = 66.22000 eV 4 --> A W_1 + e(141 -144) = 66.22000 eV 4 --> B W_3 + e(141 -144) = 66.22000 eV 4 --> E W_4 + e(141 -144) = 66.22000 eV 4 --> E* W_2 + e(145 -148) = 67.38975 eV 4 --> A W_1 + e(145 -148) = 67.38975 eV 4 --> B W_3 + e(145 -148) = 67.38975 eV 4 --> E W_4 + e(145 -148) = 67.38975 eV 4 --> E* W_2 + e(149 -152) = 68.60196 eV 4 --> A W_1 + e(149 -152) = 68.60196 eV 4 --> B W_3 + e(149 -152) = 68.60196 eV 4 --> E W_4 + e(149 -152) = 68.60196 eV 4 --> E* W_2 + e(153 -156) = 69.04465 eV 4 --> A W_1 + e(153 -156) = 69.04465 eV 4 --> B W_3 + e(153 -156) = 69.04465 eV 4 --> E W_4 + e(153 -156) = 69.04465 eV 4 --> E* W_2 + e(157 -160) = 71.04156 eV 4 --> A W_1 + e(157 -160) = 71.04156 eV 4 --> B W_3 + e(157 -160) = 71.04156 eV 4 --> E W_4 + e(157 -160) = 71.04156 eV 4 --> E* W_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.49167, 0.00833 ) + + point group C_1 (1) + there are 1 classes + the character table: + + E +A 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.34649 eV 2 --> 2 A + e( 3 - 4) = -5.19767 eV 2 --> 2 A + e( 5 - 6) = -1.20379 eV 2 --> 2 A + e( 7 - 8) = -1.09037 eV 2 --> 2 A + e( 9 - 10) = 2.90406 eV 2 --> 2 A + e( 11 - 12) = 3.00691 eV 2 --> 2 A + e( 13 - 14) = 4.46752 eV 2 --> 2 A + e( 15 - 16) = 4.56504 eV 2 --> 2 A + e( 17 - 18) = 6.77764 eV 2 --> 2 A + e( 19 - 20) = 6.93745 eV 2 --> 2 A + e( 21 - 22) = 7.82431 eV 2 --> 2 A + e( 23 - 24) = 7.88384 eV 2 --> 2 A + e( 25 - 26) = 7.92971 eV 2 --> 2 A + e( 27 - 28) = 7.95635 eV 2 --> 2 A + e( 29 - 30) = 10.39750 eV 2 --> 2 A + e( 31 - 32) = 10.60313 eV 2 --> 2 A + e( 33 - 34) = 19.98901 eV 2 --> 2 A + e( 35 - 36) = 20.02096 eV 2 --> 2 A + e( 37 - 38) = 21.68528 eV 2 --> 2 A + e( 39 - 40) = 21.93991 eV 2 --> 2 A + e( 41 - 42) = 23.40474 eV 2 --> 2 A + e( 43 - 44) = 23.56065 eV 2 --> 2 A + e( 45 - 46) = 24.05426 eV 2 --> 2 A + e( 47 - 48) = 24.36027 eV 2 --> 2 A + e( 49 - 50) = 24.88130 eV 2 --> 2 A + e( 51 - 52) = 25.07575 eV 2 --> 2 A + e( 53 - 54) = 25.15588 eV 2 --> 2 A + e( 55 - 56) = 25.29284 eV 2 --> 2 A + e( 57 - 58) = 26.37848 eV 2 --> 2 A + e( 59 - 60) = 26.62887 eV 2 --> 2 A + e( 61 - 62) = 27.89356 eV 2 --> 2 A + e( 63 - 64) = 28.02334 eV 2 --> 2 A + e( 65 - 66) = 31.48307 eV 2 --> 2 A + e( 67 - 68) = 31.64371 eV 2 --> 2 A + e( 69 - 70) = 34.09595 eV 2 --> 2 A + e( 71 - 72) = 34.20336 eV 2 --> 2 A + e( 73 - 74) = 34.96970 eV 2 --> 2 A + e( 75 - 76) = 35.01430 eV 2 --> 2 A + e( 77 - 78) = 36.32084 eV 2 --> 2 A + e( 79 - 80) = 36.38955 eV 2 --> 2 A + e( 81 - 82) = 39.08871 eV 2 --> 2 A + e( 83 - 84) = 39.34456 eV 2 --> 2 A + e( 85 - 86) = 39.90975 eV 2 --> 2 A + e( 87 - 88) = 40.04871 eV 2 --> 2 A + e( 89 - 90) = 46.29928 eV 2 --> 2 A + e( 91 - 92) = 46.36000 eV 2 --> 2 A + e( 93 - 94) = 46.36790 eV 2 --> 2 A + e( 95 - 96) = 46.56069 eV 2 --> 2 A + e( 97 - 98) = 46.89021 eV 2 --> 2 A + e( 99 -100) = 47.09176 eV 2 --> 2 A + e(101 -102) = 52.54351 eV 2 --> 2 A + e(103 -104) = 52.67889 eV 2 --> 2 A + e(105 -106) = 53.26926 eV 2 --> 2 A + e(107 -108) = 53.40908 eV 2 --> 2 A + e(109 -110) = 54.78093 eV 2 --> 2 A + e(111 -112) = 54.99681 eV 2 --> 2 A + e(113 -114) = 55.08190 eV 2 --> 2 A + e(115 -116) = 55.18788 eV 2 --> 2 A + e(117 -118) = 56.33556 eV 2 --> 2 A + e(119 -120) = 56.62617 eV 2 --> 2 A + e(121 -122) = 57.28136 eV 2 --> 2 A + e(123 -124) = 57.63547 eV 2 --> 2 A + e(125 -126) = 58.18637 eV 2 --> 2 A + e(127 -128) = 58.18925 eV 2 --> 2 A + e(129 -130) = 59.21809 eV 2 --> 2 A + e(131 -132) = 59.24244 eV 2 --> 2 A + e(133 -134) = 64.73546 eV 2 --> 2 A + e(135 -136) = 65.42766 eV 2 --> 2 A + e(137 -138) = 65.57804 eV 2 --> 2 A + e(139 -140) = 65.64664 eV 2 --> 2 A + e(141 -142) = 66.03221 eV 2 --> 2 A + e(143 -144) = 66.41423 eV 2 --> 2 A + e(145 -146) = 67.31613 eV 2 --> 2 A + e(147 -148) = 67.45615 eV 2 --> 2 A + e(149 -150) = 68.40728 eV 2 --> 2 A + e(151 -152) = 68.79881 eV 2 --> 2 A + e(153 -154) = 68.88808 eV 2 --> 2 A + e(155 -156) = 69.19839 eV 2 --> 2 A + e(157 -158) = 70.90268 eV 2 --> 2 A + e(159 -160) = 71.18599 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.48333, 0.01667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.41725 eV 2 --> 2 A + e( 3 - 4) = -5.11976 eV 2 --> 2 A + e( 5 - 6) = -1.25936 eV 2 --> 2 A + e( 7 - 8) = -1.03321 eV 2 --> 2 A + e( 9 - 10) = 2.82887 eV 2 --> 2 A + e( 11 - 12) = 3.03427 eV 2 --> 2 A + e( 13 - 14) = 4.44729 eV 2 --> 2 A + e( 15 - 16) = 4.64080 eV 2 --> 2 A + e( 17 - 18) = 6.66823 eV 2 --> 2 A + e( 19 - 20) = 6.98652 eV 2 --> 2 A + e( 21 - 22) = 7.78774 eV 2 --> 2 A + e( 23 - 24) = 7.86365 eV 2 --> 2 A + e( 25 - 26) = 7.95452 eV 2 --> 2 A + e( 27 - 28) = 8.05298 eV 2 --> 2 A + e( 29 - 30) = 10.29208 eV 2 --> 2 A + e( 31 - 32) = 10.70183 eV 2 --> 2 A + e( 33 - 34) = 19.97376 eV 2 --> 2 A + e( 35 - 36) = 20.03774 eV 2 --> 2 A + e( 37 - 38) = 21.55962 eV 2 --> 2 A + e( 39 - 40) = 22.06685 eV 2 --> 2 A + e( 41 - 42) = 23.32650 eV 2 --> 2 A + e( 43 - 44) = 23.63707 eV 2 --> 2 A + e( 45 - 46) = 23.88972 eV 2 --> 2 A + e( 47 - 48) = 24.49920 eV 2 --> 2 A + e( 49 - 50) = 24.73879 eV 2 --> 2 A + e( 51 - 52) = 24.98093 eV 2 --> 2 A + e( 53 - 54) = 25.28156 eV 2 --> 2 A + e( 55 - 56) = 25.40807 eV 2 --> 2 A + e( 57 - 58) = 26.26383 eV 2 --> 2 A + e( 59 - 60) = 26.76191 eV 2 --> 2 A + e( 61 - 62) = 27.81963 eV 2 --> 2 A + e( 63 - 64) = 28.07761 eV 2 --> 2 A + e( 65 - 66) = 31.40987 eV 2 --> 2 A + e( 67 - 68) = 31.72873 eV 2 --> 2 A + e( 69 - 70) = 34.05035 eV 2 --> 2 A + e( 71 - 72) = 34.26322 eV 2 --> 2 A + e( 73 - 74) = 34.94462 eV 2 --> 2 A + e( 75 - 76) = 35.03367 eV 2 --> 2 A + e( 77 - 78) = 36.29662 eV 2 --> 2 A + e( 79 - 80) = 36.43247 eV 2 --> 2 A + e( 81 - 82) = 38.96572 eV 2 --> 2 A + e( 83 - 84) = 39.47657 eV 2 --> 2 A + e( 85 - 86) = 39.84217 eV 2 --> 2 A + e( 87 - 88) = 40.12017 eV 2 --> 2 A + e( 89 - 90) = 45.99476 eV 2 --> 2 A + e( 91 - 92) = 46.24228 eV 2 --> 2 A + e( 93 - 94) = 46.37936 eV 2 --> 2 A + e( 95 - 96) = 46.40140 eV 2 --> 2 A + e( 97 - 98) = 47.05858 eV 2 --> 2 A + e( 99 -100) = 47.45464 eV 2 --> 2 A + e(101 -102) = 52.49956 eV 2 --> 2 A + e(103 -104) = 52.76880 eV 2 --> 2 A + e(105 -106) = 53.18564 eV 2 --> 2 A + e(107 -108) = 53.47008 eV 2 --> 2 A + e(109 -110) = 54.68767 eV 2 --> 2 A + e(111 -112) = 55.00147 eV 2 --> 2 A + e(113 -114) = 55.10972 eV 2 --> 2 A + e(115 -116) = 55.20294 eV 2 --> 2 A + e(117 -118) = 56.20800 eV 2 --> 2 A + e(119 -120) = 56.78599 eV 2 --> 2 A + e(121 -122) = 57.11000 eV 2 --> 2 A + e(123 -124) = 57.79126 eV 2 --> 2 A + e(125 -126) = 58.18031 eV 2 --> 2 A + e(127 -128) = 58.18631 eV 2 --> 2 A + e(129 -130) = 59.22615 eV 2 --> 2 A + e(131 -132) = 59.29020 eV 2 --> 2 A + e(133 -134) = 64.38964 eV 2 --> 2 A + e(135 -136) = 65.53075 eV 2 --> 2 A + e(137 -138) = 65.67854 eV 2 --> 2 A + e(139 -140) = 65.77181 eV 2 --> 2 A + e(141 -142) = 65.86438 eV 2 --> 2 A + e(143 -144) = 66.60528 eV 2 --> 2 A + e(145 -146) = 67.23496 eV 2 --> 2 A + e(147 -148) = 67.51675 eV 2 --> 2 A + e(149 -150) = 68.21519 eV 2 --> 2 A + e(151 -152) = 68.73295 eV 2 --> 2 A + e(153 -154) = 68.99720 eV 2 --> 2 A + e(155 -156) = 69.34642 eV 2 --> 2 A + e(157 -158) = 70.77332 eV 2 --> 2 A + e(159 -160) = 71.33340 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.47500, 0.02500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.48582 eV 2 --> 2 A + e( 3 - 4) = -5.03957 eV 2 --> 2 A + e( 5 - 6) = -1.31385 eV 2 --> 2 A + e( 7 - 8) = -0.97593 eV 2 --> 2 A + e( 9 - 10) = 2.74011 eV 2 --> 2 A + e( 11 - 12) = 3.04788 eV 2 --> 2 A + e( 13 - 14) = 4.44442 eV 2 --> 2 A + e( 15 - 16) = 4.73273 eV 2 --> 2 A + e( 17 - 18) = 6.54374 eV 2 --> 2 A + e( 19 - 20) = 7.01737 eV 2 --> 2 A + e( 21 - 22) = 7.76591 eV 2 --> 2 A + e( 23 - 24) = 7.84457 eV 2 --> 2 A + e( 25 - 26) = 7.97995 eV 2 --> 2 A + e( 27 - 28) = 8.16803 eV 2 --> 2 A + e( 29 - 30) = 10.18486 eV 2 --> 2 A + e( 31 - 32) = 10.79870 eV 2 --> 2 A + e( 33 - 34) = 19.95711 eV 2 --> 2 A + e( 35 - 36) = 20.05515 eV 2 --> 2 A + e( 37 - 38) = 21.43539 eV 2 --> 2 A + e( 39 - 40) = 22.19160 eV 2 --> 2 A + e( 41 - 42) = 23.24708 eV 2 --> 2 A + e( 43 - 44) = 23.71218 eV 2 --> 2 A + e( 45 - 46) = 23.72058 eV 2 --> 2 A + e( 47 - 48) = 24.59284 eV 2 --> 2 A + e( 49 - 50) = 24.62924 eV 2 --> 2 A + e( 51 - 52) = 24.89267 eV 2 --> 2 A + e( 53 - 54) = 25.40222 eV 2 --> 2 A + e( 55 - 56) = 25.52777 eV 2 --> 2 A + e( 57 - 58) = 26.15924 eV 2 --> 2 A + e( 59 - 60) = 26.89894 eV 2 --> 2 A + e( 61 - 62) = 27.73994 eV 2 --> 2 A + e( 63 - 64) = 28.12475 eV 2 --> 2 A + e( 65 - 66) = 31.34232 eV 2 --> 2 A + e( 67 - 68) = 31.81735 eV 2 --> 2 A + e( 69 - 70) = 34.01022 eV 2 --> 2 A + e( 71 - 72) = 34.32782 eV 2 --> 2 A + e( 73 - 74) = 34.91688 eV 2 --> 2 A + e( 75 - 76) = 35.05102 eV 2 --> 2 A + e( 77 - 78) = 36.28107 eV 2 --> 2 A + e( 79 - 80) = 36.48313 eV 2 --> 2 A + e( 81 - 82) = 38.84530 eV 2 --> 2 A + e( 83 - 84) = 39.61162 eV 2 --> 2 A + e( 85 - 86) = 39.77695 eV 2 --> 2 A + e( 87 - 88) = 40.19380 eV 2 --> 2 A + e( 89 - 90) = 45.63010 eV 2 --> 2 A + e( 91 - 92) = 46.17062 eV 2 --> 2 A + e( 93 - 94) = 46.24467 eV 2 --> 2 A + e( 95 - 96) = 46.37698 eV 2 --> 2 A + e( 97 - 98) = 47.23025 eV 2 --> 2 A + e( 99 -100) = 47.81417 eV 2 --> 2 A + e(101 -102) = 52.47150 eV 2 --> 2 A + e(103 -104) = 52.87160 eV 2 --> 2 A + e(105 -106) = 53.09004 eV 2 --> 2 A + e(107 -108) = 53.52803 eV 2 --> 2 A + e(109 -110) = 54.61063 eV 2 --> 2 A + e(111 -112) = 54.90808 eV 2 --> 2 A + e(113 -114) = 55.18405 eV 2 --> 2 A + e(115 -116) = 55.21129 eV 2 --> 2 A + e(117 -118) = 56.09827 eV 2 --> 2 A + e(119 -120) = 56.95437 eV 2 --> 2 A + e(121 -122) = 56.96156 eV 2 --> 2 A + e(123 -124) = 57.91788 eV 2 --> 2 A + e(125 -126) = 58.16880 eV 2 --> 2 A + e(127 -128) = 58.17717 eV 2 --> 2 A + e(129 -130) = 59.24228 eV 2 --> 2 A + e(131 -132) = 59.37004 eV 2 --> 2 A + e(133 -134) = 64.04471 eV 2 --> 2 A + e(135 -136) = 65.45070 eV 2 --> 2 A + e(137 -138) = 65.71020 eV 2 --> 2 A + e(139 -140) = 65.74278 eV 2 --> 2 A + e(141 -142) = 66.11423 eV 2 --> 2 A + e(143 -144) = 66.78407 eV 2 --> 2 A + e(145 -146) = 67.14499 eV 2 --> 2 A + e(147 -148) = 67.56697 eV 2 --> 2 A + e(149 -150) = 68.02523 eV 2 --> 2 A + e(151 -152) = 68.58805 eV 2 --> 2 A + e(153 -154) = 69.19639 eV 2 --> 2 A + e(155 -156) = 69.48644 eV 2 --> 2 A + e(157 -158) = 70.65711 eV 2 --> 2 A + e(159 -160) = 71.47859 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.46667, 0.03333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.55182 eV 2 --> 2 A + e( 3 - 4) = -4.95697 eV 2 --> 2 A + e( 5 - 6) = -1.36711 eV 2 --> 2 A + e( 7 - 8) = -0.91887 eV 2 --> 2 A + e( 9 - 10) = 2.64058 eV 2 --> 2 A + e( 11 - 12) = 3.04973 eV 2 --> 2 A + e( 13 - 14) = 4.45754 eV 2 --> 2 A + e( 15 - 16) = 4.83738 eV 2 --> 2 A + e( 17 - 18) = 6.40798 eV 2 --> 2 A + e( 19 - 20) = 7.03445 eV 2 --> 2 A + e( 21 - 22) = 7.75614 eV 2 --> 2 A + e( 23 - 24) = 7.82718 eV 2 --> 2 A + e( 25 - 26) = 8.00609 eV 2 --> 2 A + e( 27 - 28) = 8.29728 eV 2 --> 2 A + e( 29 - 30) = 10.07631 eV 2 --> 2 A + e( 31 - 32) = 10.89289 eV 2 --> 2 A + e( 33 - 34) = 19.94109 eV 2 --> 2 A + e( 35 - 36) = 20.07390 eV 2 --> 2 A + e( 37 - 38) = 21.31379 eV 2 --> 2 A + e( 39 - 40) = 22.31026 eV 2 --> 2 A + e( 41 - 42) = 23.16914 eV 2 --> 2 A + e( 43 - 44) = 23.55072 eV 2 --> 2 A + e( 45 - 46) = 23.78525 eV 2 --> 2 A + e( 47 - 48) = 24.44399 eV 2 --> 2 A + e( 49 - 50) = 24.75062 eV 2 --> 2 A + e( 51 - 52) = 24.81393 eV 2 --> 2 A + e( 53 - 54) = 25.51923 eV 2 --> 2 A + e( 55 - 56) = 25.65145 eV 2 --> 2 A + e( 57 - 58) = 26.06157 eV 2 --> 2 A + e( 59 - 60) = 27.03697 eV 2 --> 2 A + e( 61 - 62) = 27.65792 eV 2 --> 2 A + e( 63 - 64) = 28.16345 eV 2 --> 2 A + e( 65 - 66) = 31.28391 eV 2 --> 2 A + e( 67 - 68) = 31.90823 eV 2 --> 2 A + e( 69 - 70) = 33.97636 eV 2 --> 2 A + e( 71 - 72) = 34.39503 eV 2 --> 2 A + e( 73 - 74) = 34.88756 eV 2 --> 2 A + e( 75 - 76) = 35.06708 eV 2 --> 2 A + e( 77 - 78) = 36.26997 eV 2 --> 2 A + e( 79 - 80) = 36.54018 eV 2 --> 2 A + e( 81 - 82) = 38.72934 eV 2 --> 2 A + e( 83 - 84) = 39.71497 eV 2 --> 2 A + e( 85 - 86) = 39.74916 eV 2 --> 2 A + e( 87 - 88) = 40.26843 eV 2 --> 2 A + e( 89 - 90) = 45.26706 eV 2 --> 2 A + e( 91 - 92) = 46.08489 eV 2 --> 2 A + e( 93 - 94) = 46.09129 eV 2 --> 2 A + e( 95 - 96) = 46.36197 eV 2 --> 2 A + e( 97 - 98) = 47.40512 eV 2 --> 2 A + e( 99 -100) = 48.16916 eV 2 --> 2 A + e(101 -102) = 52.45783 eV 2 --> 2 A + e(103 -104) = 52.98388 eV 2 --> 2 A + e(105 -106) = 52.98519 eV 2 --> 2 A + e(107 -108) = 53.58516 eV 2 --> 2 A + e(109 -110) = 54.55309 eV 2 --> 2 A + e(111 -112) = 54.80489 eV 2 --> 2 A + e(113 -114) = 55.12507 eV 2 --> 2 A + e(115 -116) = 55.29605 eV 2 --> 2 A + e(117 -118) = 56.01591 eV 2 --> 2 A + e(119 -120) = 56.84470 eV 2 --> 2 A + e(121 -122) = 57.13111 eV 2 --> 2 A + e(123 -124) = 58.00874 eV 2 --> 2 A + e(125 -126) = 58.15438 eV 2 --> 2 A + e(127 -128) = 58.16832 eV 2 --> 2 A + e(129 -130) = 59.26300 eV 2 --> 2 A + e(131 -132) = 59.48828 eV 2 --> 2 A + e(133 -134) = 63.70148 eV 2 --> 2 A + e(135 -136) = 65.32534 eV 2 --> 2 A + e(137 -138) = 65.68353 eV 2 --> 2 A + e(139 -140) = 65.74027 eV 2 --> 2 A + e(141 -142) = 66.45315 eV 2 --> 2 A + e(143 -144) = 66.93783 eV 2 --> 2 A + e(145 -146) = 67.04607 eV 2 --> 2 A + e(147 -148) = 67.60019 eV 2 --> 2 A + e(149 -150) = 67.83988 eV 2 --> 2 A + e(151 -152) = 68.46949 eV 2 --> 2 A + e(153 -154) = 69.39628 eV 2 --> 2 A + e(155 -156) = 69.61790 eV 2 --> 2 A + e(157 -158) = 70.55846 eV 2 --> 2 A + e(159 -160) = 71.61964 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.45833, 0.04167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.61539 eV 2 --> 2 A + e( 3 - 4) = -4.87197 eV 2 --> 2 A + e( 5 - 6) = -1.41878 eV 2 --> 2 A + e( 7 - 8) = -0.86313 eV 2 --> 2 A + e( 9 - 10) = 2.53308 eV 2 --> 2 A + e( 11 - 12) = 3.04235 eV 2 --> 2 A + e( 13 - 14) = 4.48297 eV 2 --> 2 A + e( 15 - 16) = 4.95192 eV 2 --> 2 A + e( 17 - 18) = 6.26402 eV 2 --> 2 A + e( 19 - 20) = 7.04101 eV 2 --> 2 A + e( 21 - 22) = 7.75473 eV 2 --> 2 A + e( 23 - 24) = 7.81235 eV 2 --> 2 A + e( 25 - 26) = 8.03255 eV 2 --> 2 A + e( 27 - 28) = 8.43722 eV 2 --> 2 A + e( 29 - 30) = 9.96693 eV 2 --> 2 A + e( 31 - 32) = 10.98443 eV 2 --> 2 A + e( 33 - 34) = 19.92476 eV 2 --> 2 A + e( 35 - 36) = 20.09428 eV 2 --> 2 A + e( 37 - 38) = 21.19497 eV 2 --> 2 A + e( 39 - 40) = 22.41573 eV 2 --> 2 A + e( 41 - 42) = 23.09178 eV 2 --> 2 A + e( 43 - 44) = 23.38974 eV 2 --> 2 A + e( 45 - 46) = 23.85504 eV 2 --> 2 A + e( 47 - 48) = 24.29258 eV 2 --> 2 A + e( 49 - 50) = 24.74650 eV 2 --> 2 A + e( 51 - 52) = 24.86258 eV 2 --> 2 A + e( 53 - 54) = 25.63079 eV 2 --> 2 A + e( 55 - 56) = 25.77831 eV 2 --> 2 A + e( 57 - 58) = 25.97246 eV 2 --> 2 A + e( 59 - 60) = 27.16975 eV 2 --> 2 A + e( 61 - 62) = 27.57341 eV 2 --> 2 A + e( 63 - 64) = 28.19434 eV 2 --> 2 A + e( 65 - 66) = 31.23315 eV 2 --> 2 A + e( 67 - 68) = 32.00187 eV 2 --> 2 A + e( 69 - 70) = 33.94896 eV 2 --> 2 A + e( 71 - 72) = 34.46512 eV 2 --> 2 A + e( 73 - 74) = 34.85645 eV 2 --> 2 A + e( 75 - 76) = 35.08290 eV 2 --> 2 A + e( 77 - 78) = 36.26606 eV 2 --> 2 A + e( 79 - 80) = 36.60287 eV 2 --> 2 A + e( 81 - 82) = 38.61719 eV 2 --> 2 A + e( 83 - 84) = 39.65547 eV 2 --> 2 A + e( 85 - 86) = 39.88956 eV 2 --> 2 A + e( 87 - 88) = 40.34483 eV 2 --> 2 A + e( 89 - 90) = 44.90612 eV 2 --> 2 A + e( 91 - 92) = 45.94094 eV 2 --> 2 A + e( 93 - 94) = 45.98756 eV 2 --> 2 A + e( 95 - 96) = 46.33417 eV 2 --> 2 A + e( 97 - 98) = 47.58311 eV 2 --> 2 A + e( 99 -100) = 48.51686 eV 2 --> 2 A + e(101 -102) = 52.45731 eV 2 --> 2 A + e(103 -104) = 52.86865 eV 2 --> 2 A + e(105 -106) = 53.10527 eV 2 --> 2 A + e(107 -108) = 53.64297 eV 2 --> 2 A + e(109 -110) = 54.51601 eV 2 --> 2 A + e(111 -112) = 54.69334 eV 2 --> 2 A + e(113 -114) = 55.02506 eV 2 --> 2 A + e(115 -116) = 55.34356 eV 2 --> 2 A + e(117 -118) = 55.97643 eV 2 --> 2 A + e(119 -120) = 56.76636 eV 2 --> 2 A + e(121 -122) = 57.31605 eV 2 --> 2 A + e(123 -124) = 58.06354 eV 2 --> 2 A + e(125 -126) = 58.13626 eV 2 --> 2 A + e(127 -128) = 58.15731 eV 2 --> 2 A + e(129 -130) = 59.28651 eV 2 --> 2 A + e(131 -132) = 59.63886 eV 2 --> 2 A + e(133 -134) = 63.36058 eV 2 --> 2 A + e(135 -136) = 65.17669 eV 2 --> 2 A + e(137 -138) = 65.66524 eV 2 --> 2 A + e(139 -140) = 65.76837 eV 2 --> 2 A + e(141 -142) = 66.78746 eV 2 --> 2 A + e(143 -144) = 66.93766 eV 2 --> 2 A + e(145 -146) = 67.05470 eV 2 --> 2 A + e(147 -148) = 67.59852 eV 2 --> 2 A + e(149 -150) = 67.65863 eV 2 --> 2 A + e(151 -152) = 68.40636 eV 2 --> 2 A + e(153 -154) = 69.59586 eV 2 --> 2 A + e(155 -156) = 69.73739 eV 2 --> 2 A + e(157 -158) = 70.48175 eV 2 --> 2 A + e(159 -160) = 71.75407 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.45000, 0.05000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.67654 eV 2 --> 2 A + e( 3 - 4) = -4.78467 eV 2 --> 2 A + e( 5 - 6) = -1.46906 eV 2 --> 2 A + e( 7 - 8) = -0.80895 eV 2 --> 2 A + e( 9 - 10) = 2.42080 eV 2 --> 2 A + e( 11 - 12) = 3.02790 eV 2 --> 2 A + e( 13 - 14) = 4.51998 eV 2 --> 2 A + e( 15 - 16) = 5.07345 eV 2 --> 2 A + e( 17 - 18) = 6.11434 eV 2 --> 2 A + e( 19 - 20) = 7.04000 eV 2 --> 2 A + e( 21 - 22) = 7.75892 eV 2 --> 2 A + e( 23 - 24) = 7.79982 eV 2 --> 2 A + e( 25 - 26) = 8.06009 eV 2 --> 2 A + e( 27 - 28) = 8.58434 eV 2 --> 2 A + e( 29 - 30) = 9.85693 eV 2 --> 2 A + e( 31 - 32) = 11.07241 eV 2 --> 2 A + e( 33 - 34) = 19.90781 eV 2 --> 2 A + e( 35 - 36) = 20.11575 eV 2 --> 2 A + e( 37 - 38) = 21.07895 eV 2 --> 2 A + e( 39 - 40) = 22.49043 eV 2 --> 2 A + e( 41 - 42) = 23.01454 eV 2 --> 2 A + e( 43 - 44) = 23.25491 eV 2 --> 2 A + e( 45 - 46) = 23.91932 eV 2 --> 2 A + e( 47 - 48) = 24.13880 eV 2 --> 2 A + e( 49 - 50) = 24.69270 eV 2 --> 2 A + e( 51 - 52) = 24.96699 eV 2 --> 2 A + e( 53 - 54) = 25.73633 eV 2 --> 2 A + e( 55 - 56) = 25.89124 eV 2 --> 2 A + e( 57 - 58) = 25.90762 eV 2 --> 2 A + e( 59 - 60) = 27.28796 eV 2 --> 2 A + e( 61 - 62) = 27.49523 eV 2 --> 2 A + e( 63 - 64) = 28.21608 eV 2 --> 2 A + e( 65 - 66) = 31.19453 eV 2 --> 2 A + e( 67 - 68) = 32.09665 eV 2 --> 2 A + e( 69 - 70) = 33.92824 eV 2 --> 2 A + e( 71 - 72) = 34.53611 eV 2 --> 2 A + e( 73 - 74) = 34.82346 eV 2 --> 2 A + e( 75 - 76) = 35.09896 eV 2 --> 2 A + e( 77 - 78) = 36.26805 eV 2 --> 2 A + e( 79 - 80) = 36.67070 eV 2 --> 2 A + e( 81 - 82) = 38.50850 eV 2 --> 2 A + e( 83 - 84) = 39.59852 eV 2 --> 2 A + e( 85 - 86) = 40.03206 eV 2 --> 2 A + e( 87 - 88) = 40.42183 eV 2 --> 2 A + e( 89 - 90) = 44.54779 eV 2 --> 2 A + e( 91 - 92) = 45.79361 eV 2 --> 2 A + e( 93 - 94) = 45.87871 eV 2 --> 2 A + e( 95 - 96) = 46.29569 eV 2 --> 2 A + e( 97 - 98) = 47.76405 eV 2 --> 2 A + e( 99 -100) = 48.85386 eV 2 --> 2 A + e(101 -102) = 52.46643 eV 2 --> 2 A + e(103 -104) = 52.74854 eV 2 --> 2 A + e(105 -106) = 53.22738 eV 2 --> 2 A + e(107 -108) = 53.70241 eV 2 --> 2 A + e(109 -110) = 54.49867 eV 2 --> 2 A + e(111 -112) = 54.57780 eV 2 --> 2 A + e(113 -114) = 54.88863 eV 2 --> 2 A + e(115 -116) = 55.33841 eV 2 --> 2 A + e(117 -118) = 55.99116 eV 2 --> 2 A + e(119 -120) = 56.72504 eV 2 --> 2 A + e(121 -122) = 57.50898 eV 2 --> 2 A + e(123 -124) = 58.08951 eV 2 --> 2 A + e(125 -126) = 58.11352 eV 2 --> 2 A + e(127 -128) = 58.14459 eV 2 --> 2 A + e(129 -130) = 59.31205 eV 2 --> 2 A + e(131 -132) = 59.81582 eV 2 --> 2 A + e(133 -134) = 63.02249 eV 2 --> 2 A + e(135 -136) = 65.02568 eV 2 --> 2 A + e(137 -138) = 65.66946 eV 2 --> 2 A + e(139 -140) = 65.79293 eV 2 --> 2 A + e(141 -142) = 66.82209 eV 2 --> 2 A + e(143 -144) = 67.11441 eV 2 --> 2 A + e(145 -146) = 67.12484 eV 2 --> 2 A + e(147 -148) = 67.48280 eV 2 --> 2 A + e(149 -150) = 67.53968 eV 2 --> 2 A + e(151 -152) = 68.42605 eV 2 --> 2 A + e(153 -154) = 69.79438 eV 2 --> 2 A + e(155 -156) = 69.84466 eV 2 --> 2 A + e(157 -158) = 70.43063 eV 2 --> 2 A + e(159 -160) = 71.88013 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.44167, 0.05833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.73517 eV 2 --> 2 A + e( 3 - 4) = -4.69507 eV 2 --> 2 A + e( 5 - 6) = -1.51794 eV 2 --> 2 A + e( 7 - 8) = -0.75723 eV 2 --> 2 A + e( 9 - 10) = 2.30630 eV 2 --> 2 A + e( 11 - 12) = 3.00817 eV 2 --> 2 A + e( 13 - 14) = 4.56601 eV 2 --> 2 A + e( 15 - 16) = 5.19892 eV 2 --> 2 A + e( 17 - 18) = 5.96077 eV 2 --> 2 A + e( 19 - 20) = 7.03367 eV 2 --> 2 A + e( 21 - 22) = 7.76669 eV 2 --> 2 A + e( 23 - 24) = 7.79065 eV 2 --> 2 A + e( 25 - 26) = 8.08698 eV 2 --> 2 A + e( 27 - 28) = 8.73652 eV 2 --> 2 A + e( 29 - 30) = 9.74666 eV 2 --> 2 A + e( 31 - 32) = 11.15713 eV 2 --> 2 A + e( 33 - 34) = 19.89008 eV 2 --> 2 A + e( 35 - 36) = 20.13924 eV 2 --> 2 A + e( 37 - 38) = 20.96554 eV 2 --> 2 A + e( 39 - 40) = 22.50213 eV 2 --> 2 A + e( 41 - 42) = 22.93794 eV 2 --> 2 A + e( 43 - 44) = 23.18001 eV 2 --> 2 A + e( 45 - 46) = 23.97550 eV 2 --> 2 A + e( 47 - 48) = 23.98360 eV 2 --> 2 A + e( 49 - 50) = 24.65548 eV 2 --> 2 A + e( 51 - 52) = 25.06376 eV 2 --> 2 A + e( 53 - 54) = 25.81682 eV 2 --> 2 A + e( 55 - 56) = 25.83566 eV 2 --> 2 A + e( 57 - 58) = 26.03878 eV 2 --> 2 A + e( 59 - 60) = 27.32394 eV 2 --> 2 A + e( 61 - 62) = 27.48685 eV 2 --> 2 A + e( 63 - 64) = 28.22946 eV 2 --> 2 A + e( 65 - 66) = 31.16890 eV 2 --> 2 A + e( 67 - 68) = 32.19130 eV 2 --> 2 A + e( 69 - 70) = 33.91490 eV 2 --> 2 A + e( 71 - 72) = 34.60604 eV 2 --> 2 A + e( 73 - 74) = 34.78953 eV 2 --> 2 A + e( 75 - 76) = 35.11678 eV 2 --> 2 A + e( 77 - 78) = 36.27553 eV 2 --> 2 A + e( 79 - 80) = 36.74317 eV 2 --> 2 A + e( 81 - 82) = 38.40372 eV 2 --> 2 A + e( 83 - 84) = 39.54441 eV 2 --> 2 A + e( 85 - 86) = 40.17631 eV 2 --> 2 A + e( 87 - 88) = 40.49872 eV 2 --> 2 A + e( 89 - 90) = 44.19261 eV 2 --> 2 A + e( 91 - 92) = 45.64931 eV 2 --> 2 A + e( 93 - 94) = 45.76102 eV 2 --> 2 A + e( 95 - 96) = 46.24756 eV 2 --> 2 A + e( 97 - 98) = 47.94795 eV 2 --> 2 A + e( 99 -100) = 49.17532 eV 2 --> 2 A + e(101 -102) = 52.48133 eV 2 --> 2 A + e(103 -104) = 52.63003 eV 2 --> 2 A + e(105 -106) = 53.34330 eV 2 --> 2 A + e(107 -108) = 53.76442 eV 2 --> 2 A + e(109 -110) = 54.46367 eV 2 --> 2 A + e(111 -112) = 54.50010 eV 2 --> 2 A + e(113 -114) = 54.72678 eV 2 --> 2 A + e(115 -116) = 55.28917 eV 2 --> 2 A + e(117 -118) = 56.05122 eV 2 --> 2 A + e(119 -120) = 56.71347 eV 2 --> 2 A + e(121 -122) = 57.70921 eV 2 --> 2 A + e(123 -124) = 58.08711 eV 2 --> 2 A + e(125 -126) = 58.09349 eV 2 --> 2 A + e(127 -128) = 58.13117 eV 2 --> 2 A + e(129 -130) = 59.33749 eV 2 --> 2 A + e(131 -132) = 60.01036 eV 2 --> 2 A + e(133 -134) = 62.68805 eV 2 --> 2 A + e(135 -136) = 64.88083 eV 2 --> 2 A + e(137 -138) = 65.68494 eV 2 --> 2 A + e(139 -140) = 65.81429 eV 2 --> 2 A + e(141 -142) = 66.69938 eV 2 --> 2 A + e(143 -144) = 67.14501 eV 2 --> 2 A + e(145 -146) = 67.29760 eV 2 --> 2 A + e(147 -148) = 67.42779 eV 2 --> 2 A + e(149 -150) = 67.44728 eV 2 --> 2 A + e(151 -152) = 68.52524 eV 2 --> 2 A + e(153 -154) = 69.93612 eV 2 --> 2 A + e(155 -156) = 69.99135 eV 2 --> 2 A + e(157 -158) = 70.40907 eV 2 --> 2 A + e(159 -160) = 71.99419 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.43333, 0.06667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.79137 eV 2 --> 2 A + e( 3 - 4) = -4.60319 eV 2 --> 2 A + e( 5 - 6) = -1.56504 eV 2 --> 2 A + e( 7 - 8) = -0.70892 eV 2 --> 2 A + e( 9 - 10) = 2.19238 eV 2 --> 2 A + e( 11 - 12) = 2.98500 eV 2 --> 2 A + e( 13 - 14) = 4.61981 eV 2 --> 2 A + e( 15 - 16) = 5.32645 eV 2 --> 2 A + e( 17 - 18) = 5.80466 eV 2 --> 2 A + e( 19 - 20) = 7.02363 eV 2 --> 2 A + e( 21 - 22) = 7.77645 eV 2 --> 2 A + e( 23 - 24) = 7.78486 eV 2 --> 2 A + e( 25 - 26) = 8.11420 eV 2 --> 2 A + e( 27 - 28) = 8.89155 eV 2 --> 2 A + e( 29 - 30) = 9.63655 eV 2 --> 2 A + e( 31 - 32) = 11.23732 eV 2 --> 2 A + e( 33 - 34) = 19.87145 eV 2 --> 2 A + e( 35 - 36) = 20.16393 eV 2 --> 2 A + e( 37 - 38) = 20.85537 eV 2 --> 2 A + e( 39 - 40) = 22.42640 eV 2 --> 2 A + e( 41 - 42) = 22.86158 eV 2 --> 2 A + e( 43 - 44) = 23.19052 eV 2 --> 2 A + e( 45 - 46) = 23.82598 eV 2 --> 2 A + e( 47 - 48) = 24.02062 eV 2 --> 2 A + e( 49 - 50) = 24.63810 eV 2 --> 2 A + e( 51 - 52) = 25.15456 eV 2 --> 2 A + e( 53 - 54) = 25.74945 eV 2 --> 2 A + e( 55 - 56) = 25.92866 eV 2 --> 2 A + e( 57 - 58) = 26.17107 eV 2 --> 2 A + e( 59 - 60) = 27.24983 eV 2 --> 2 A + e( 61 - 62) = 27.57498 eV 2 --> 2 A + e( 63 - 64) = 28.23258 eV 2 --> 2 A + e( 65 - 66) = 31.15864 eV 2 --> 2 A + e( 67 - 68) = 32.28616 eV 2 --> 2 A + e( 69 - 70) = 33.90860 eV 2 --> 2 A + e( 71 - 72) = 34.67210 eV 2 --> 2 A + e( 73 - 74) = 34.75362 eV 2 --> 2 A + e( 75 - 76) = 35.13871 eV 2 --> 2 A + e( 77 - 78) = 36.28971 eV 2 --> 2 A + e( 79 - 80) = 36.81964 eV 2 --> 2 A + e( 81 - 82) = 38.30225 eV 2 --> 2 A + e( 83 - 84) = 39.49389 eV 2 --> 2 A + e( 85 - 86) = 40.32192 eV 2 --> 2 A + e( 87 - 88) = 40.57746 eV 2 --> 2 A + e( 89 - 90) = 43.84120 eV 2 --> 2 A + e( 91 - 92) = 45.50805 eV 2 --> 2 A + e( 93 - 94) = 45.63583 eV 2 --> 2 A + e( 95 - 96) = 46.19131 eV 2 --> 2 A + e( 97 - 98) = 48.13473 eV 2 --> 2 A + e( 99 -100) = 49.47417 eV 2 --> 2 A + e(101 -102) = 52.49641 eV 2 --> 2 A + e(103 -104) = 52.52215 eV 2 --> 2 A + e(105 -106) = 53.44035 eV 2 --> 2 A + e(107 -108) = 53.82955 eV 2 --> 2 A + e(109 -110) = 54.36253 eV 2 --> 2 A + e(111 -112) = 54.51905 eV 2 --> 2 A + e(113 -114) = 54.55303 eV 2 --> 2 A + e(115 -116) = 55.21401 eV 2 --> 2 A + e(117 -118) = 56.13641 eV 2 --> 2 A + e(119 -120) = 56.72515 eV 2 --> 2 A + e(121 -122) = 57.91267 eV 2 --> 2 A + e(123 -124) = 58.05585 eV 2 --> 2 A + e(125 -126) = 58.08419 eV 2 --> 2 A + e(127 -128) = 58.12153 eV 2 --> 2 A + e(129 -130) = 59.36321 eV 2 --> 2 A + e(131 -132) = 60.21467 eV 2 --> 2 A + e(133 -134) = 62.35736 eV 2 --> 2 A + e(135 -136) = 64.74586 eV 2 --> 2 A + e(137 -138) = 65.70254 eV 2 --> 2 A + e(139 -140) = 65.82975 eV 2 --> 2 A + e(141 -142) = 66.57917 eV 2 --> 2 A + e(143 -144) = 67.11010 eV 2 --> 2 A + e(145 -146) = 67.13510 eV 2 --> 2 A + e(147 -148) = 67.29593 eV 2 --> 2 A + e(149 -150) = 67.75205 eV 2 --> 2 A + e(151 -152) = 68.67597 eV 2 --> 2 A + e(153 -154) = 70.00991 eV 2 --> 2 A + e(155 -156) = 70.18572 eV 2 --> 2 A + e(157 -158) = 70.41849 eV 2 --> 2 A + e(159 -160) = 72.09760 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.42500, 0.07500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.84517 eV 2 --> 2 A + e( 3 - 4) = -4.50906 eV 2 --> 2 A + e( 5 - 6) = -1.61041 eV 2 --> 2 A + e( 7 - 8) = -0.66523 eV 2 --> 2 A + e( 9 - 10) = 2.08147 eV 2 --> 2 A + e( 11 - 12) = 2.95923 eV 2 --> 2 A + e( 13 - 14) = 4.68009 eV 2 --> 2 A + e( 15 - 16) = 5.45365 eV 2 --> 2 A + e( 17 - 18) = 5.64705 eV 2 --> 2 A + e( 19 - 20) = 7.01103 eV 2 --> 2 A + e( 21 - 22) = 7.78301 eV 2 --> 2 A + e( 23 - 24) = 7.78716 eV 2 --> 2 A + e( 25 - 26) = 8.14132 eV 2 --> 2 A + e( 27 - 28) = 9.04881 eV 2 --> 2 A + e( 29 - 30) = 9.52716 eV 2 --> 2 A + e( 31 - 32) = 11.31430 eV 2 --> 2 A + e( 33 - 34) = 19.85208 eV 2 --> 2 A + e( 35 - 36) = 20.19069 eV 2 --> 2 A + e( 37 - 38) = 20.74864 eV 2 --> 2 A + e( 39 - 40) = 22.28494 eV 2 --> 2 A + e( 41 - 42) = 22.78572 eV 2 --> 2 A + e( 43 - 44) = 23.26612 eV 2 --> 2 A + e( 45 - 46) = 23.66909 eV 2 --> 2 A + e( 47 - 48) = 24.05282 eV 2 --> 2 A + e( 49 - 50) = 24.64291 eV 2 --> 2 A + e( 51 - 52) = 25.23960 eV 2 --> 2 A + e( 53 - 54) = 25.68799 eV 2 --> 2 A + e( 55 - 56) = 26.01536 eV 2 --> 2 A + e( 57 - 58) = 26.30351 eV 2 --> 2 A + e( 59 - 60) = 27.15284 eV 2 --> 2 A + e( 61 - 62) = 27.66900 eV 2 --> 2 A + e( 63 - 64) = 28.22845 eV 2 --> 2 A + e( 65 - 66) = 31.16562 eV 2 --> 2 A + e( 67 - 68) = 32.38223 eV 2 --> 2 A + e( 69 - 70) = 33.90969 eV 2 --> 2 A + e( 71 - 72) = 34.71622 eV 2 --> 2 A + e( 73 - 74) = 34.73180 eV 2 --> 2 A + e( 75 - 76) = 35.16841 eV 2 --> 2 A + e( 77 - 78) = 36.30875 eV 2 --> 2 A + e( 79 - 80) = 36.89922 eV 2 --> 2 A + e( 81 - 82) = 38.20432 eV 2 --> 2 A + e( 83 - 84) = 39.44756 eV 2 --> 2 A + e( 85 - 86) = 40.46847 eV 2 --> 2 A + e( 87 - 88) = 40.65463 eV 2 --> 2 A + e( 89 - 90) = 43.49386 eV 2 --> 2 A + e( 91 - 92) = 45.36991 eV 2 --> 2 A + e( 93 - 94) = 45.50637 eV 2 --> 2 A + e( 95 - 96) = 46.12813 eV 2 --> 2 A + e( 97 - 98) = 48.32435 eV 2 --> 2 A + e( 99 -100) = 49.74035 eV 2 --> 2 A + e(101 -102) = 52.43699 eV 2 --> 2 A + e(103 -104) = 52.50422 eV 2 --> 2 A + e(105 -106) = 53.49583 eV 2 --> 2 A + e(107 -108) = 53.89781 eV 2 --> 2 A + e(109 -110) = 54.29445 eV 2 --> 2 A + e(111 -112) = 54.38147 eV 2 --> 2 A + e(113 -114) = 54.55436 eV 2 --> 2 A + e(115 -116) = 55.12697 eV 2 --> 2 A + e(117 -118) = 56.23170 eV 2 --> 2 A + e(119 -120) = 56.75278 eV 2 --> 2 A + e(121 -122) = 58.02029 eV 2 --> 2 A + e(123 -124) = 58.05693 eV 2 --> 2 A + e(125 -126) = 58.06682 eV 2 --> 2 A + e(127 -128) = 58.17870 eV 2 --> 2 A + e(129 -130) = 59.38925 eV 2 --> 2 A + e(131 -132) = 60.42283 eV 2 --> 2 A + e(133 -134) = 62.03128 eV 2 --> 2 A + e(135 -136) = 64.62250 eV 2 --> 2 A + e(137 -138) = 65.70639 eV 2 --> 2 A + e(139 -140) = 65.83893 eV 2 --> 2 A + e(141 -142) = 66.47555 eV 2 --> 2 A + e(143 -144) = 66.97155 eV 2 --> 2 A + e(145 -146) = 67.00288 eV 2 --> 2 A + e(147 -148) = 67.18586 eV 2 --> 2 A + e(149 -150) = 68.05104 eV 2 --> 2 A + e(151 -152) = 68.85356 eV 2 --> 2 A + e(153 -154) = 70.06347 eV 2 --> 2 A + e(155 -156) = 70.37668 eV 2 --> 2 A + e(157 -158) = 70.46052 eV 2 --> 2 A + e(159 -160) = 72.19084 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.41667, 0.08333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.89644 eV 2 --> 2 A + e( 3 - 4) = -4.41276 eV 2 --> 2 A + e( 5 - 6) = -1.65389 eV 2 --> 2 A + e( 7 - 8) = -0.62756 eV 2 --> 2 A + e( 9 - 10) = 1.97609 eV 2 --> 2 A + e( 11 - 12) = 2.93210 eV 2 --> 2 A + e( 13 - 14) = 4.74591 eV 2 --> 2 A + e( 15 - 16) = 5.48837 eV 2 --> 2 A + e( 17 - 18) = 5.57991 eV 2 --> 2 A + e( 19 - 20) = 6.99695 eV 2 --> 2 A + e( 21 - 22) = 7.78621 eV 2 --> 2 A + e( 23 - 24) = 7.79714 eV 2 --> 2 A + e( 25 - 26) = 8.16826 eV 2 --> 2 A + e( 27 - 28) = 9.20690 eV 2 --> 2 A + e( 29 - 30) = 9.41886 eV 2 --> 2 A + e( 31 - 32) = 11.38731 eV 2 --> 2 A + e( 33 - 34) = 19.83148 eV 2 --> 2 A + e( 35 - 36) = 20.21965 eV 2 --> 2 A + e( 37 - 38) = 20.64596 eV 2 --> 2 A + e( 39 - 40) = 22.11091 eV 2 --> 2 A + e( 41 - 42) = 22.71060 eV 2 --> 2 A + e( 43 - 44) = 23.37540 eV 2 --> 2 A + e( 45 - 46) = 23.51262 eV 2 --> 2 A + e( 47 - 48) = 24.07186 eV 2 --> 2 A + e( 49 - 50) = 24.66903 eV 2 --> 2 A + e( 51 - 52) = 25.31959 eV 2 --> 2 A + e( 53 - 54) = 25.63384 eV 2 --> 2 A + e( 55 - 56) = 26.09478 eV 2 --> 2 A + e( 57 - 58) = 26.43593 eV 2 --> 2 A + e( 59 - 60) = 27.05083 eV 2 --> 2 A + e( 61 - 62) = 27.74992 eV 2 --> 2 A + e( 63 - 64) = 28.21691 eV 2 --> 2 A + e( 65 - 66) = 31.19145 eV 2 --> 2 A + e( 67 - 68) = 32.47919 eV 2 --> 2 A + e( 69 - 70) = 33.91881 eV 2 --> 2 A + e( 71 - 72) = 34.67818 eV 2 --> 2 A + e( 73 - 74) = 34.77857 eV 2 --> 2 A + e( 75 - 76) = 35.20826 eV 2 --> 2 A + e( 77 - 78) = 36.33535 eV 2 --> 2 A + e( 79 - 80) = 36.98117 eV 2 --> 2 A + e( 81 - 82) = 38.10980 eV 2 --> 2 A + e( 83 - 84) = 39.40671 eV 2 --> 2 A + e( 85 - 86) = 40.61492 eV 2 --> 2 A + e( 87 - 88) = 40.73155 eV 2 --> 2 A + e( 89 - 90) = 43.15125 eV 2 --> 2 A + e( 91 - 92) = 45.23484 eV 2 --> 2 A + e( 93 - 94) = 45.37442 eV 2 --> 2 A + e( 95 - 96) = 46.05925 eV 2 --> 2 A + e( 97 - 98) = 48.51677 eV 2 --> 2 A + e( 99 -100) = 49.96015 eV 2 --> 2 A + e(101 -102) = 52.38894 eV 2 --> 2 A + e(103 -104) = 52.49506 eV 2 --> 2 A + e(105 -106) = 53.48376 eV 2 --> 2 A + e(107 -108) = 53.96951 eV 2 --> 2 A + e(109 -110) = 54.22701 eV 2 --> 2 A + e(111 -112) = 54.28356 eV 2 --> 2 A + e(113 -114) = 54.60501 eV 2 --> 2 A + e(115 -116) = 55.03535 eV 2 --> 2 A + e(117 -118) = 56.32960 eV 2 --> 2 A + e(119 -120) = 56.79236 eV 2 --> 2 A + e(121 -122) = 57.98106 eV 2 --> 2 A + e(123 -124) = 58.04681 eV 2 --> 2 A + e(125 -126) = 58.05932 eV 2 --> 2 A + e(127 -128) = 58.38526 eV 2 --> 2 A + e(129 -130) = 59.41620 eV 2 --> 2 A + e(131 -132) = 60.63090 eV 2 --> 2 A + e(133 -134) = 61.71074 eV 2 --> 2 A + e(135 -136) = 64.51177 eV 2 --> 2 A + e(137 -138) = 65.67061 eV 2 --> 2 A + e(139 -140) = 65.84038 eV 2 --> 2 A + e(141 -142) = 66.41429 eV 2 --> 2 A + e(143 -144) = 66.81181 eV 2 --> 2 A + e(145 -146) = 66.84372 eV 2 --> 2 A + e(147 -148) = 67.09689 eV 2 --> 2 A + e(149 -150) = 68.33379 eV 2 --> 2 A + e(151 -152) = 69.04387 eV 2 --> 2 A + e(153 -154) = 70.09462 eV 2 --> 2 A + e(155 -156) = 70.53466 eV 2 --> 2 A + e(157 -158) = 70.56370 eV 2 --> 2 A + e(159 -160) = 72.27635 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.40833, 0.09167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.94530 eV 2 --> 2 A + e( 3 - 4) = -4.31444 eV 2 --> 2 A + e( 5 - 6) = -1.69557 eV 2 --> 2 A + e( 7 - 8) = -0.59769 eV 2 --> 2 A + e( 9 - 10) = 1.87829 eV 2 --> 2 A + e( 11 - 12) = 2.90411 eV 2 --> 2 A + e( 13 - 14) = 4.81641 eV 2 --> 2 A + e( 15 - 16) = 5.32952 eV 2 --> 2 A + e( 17 - 18) = 5.70210 eV 2 --> 2 A + e( 19 - 20) = 6.98162 eV 2 --> 2 A + e( 21 - 22) = 7.79362 eV 2 --> 2 A + e( 23 - 24) = 7.80551 eV 2 --> 2 A + e( 25 - 26) = 8.19457 eV 2 --> 2 A + e( 27 - 28) = 9.31244 eV 2 --> 2 A + e( 29 - 30) = 9.36495 eV 2 --> 2 A + e( 31 - 32) = 11.45590 eV 2 --> 2 A + e( 33 - 34) = 19.80977 eV 2 --> 2 A + e( 35 - 36) = 20.25053 eV 2 --> 2 A + e( 37 - 38) = 20.54656 eV 2 --> 2 A + e( 39 - 40) = 21.92231 eV 2 --> 2 A + e( 41 - 42) = 22.63575 eV 2 --> 2 A + e( 43 - 44) = 23.35667 eV 2 --> 2 A + e( 45 - 46) = 23.49885 eV 2 --> 2 A + e( 47 - 48) = 24.08120 eV 2 --> 2 A + e( 49 - 50) = 24.71485 eV 2 --> 2 A + e( 51 - 52) = 25.39417 eV 2 --> 2 A + e( 53 - 54) = 25.58445 eV 2 --> 2 A + e( 55 - 56) = 26.16834 eV 2 --> 2 A + e( 57 - 58) = 26.56695 eV 2 --> 2 A + e( 59 - 60) = 26.94477 eV 2 --> 2 A + e( 61 - 62) = 27.81230 eV 2 --> 2 A + e( 63 - 64) = 28.19396 eV 2 --> 2 A + e( 65 - 66) = 31.23549 eV 2 --> 2 A + e( 67 - 68) = 32.57589 eV 2 --> 2 A + e( 69 - 70) = 33.93585 eV 2 --> 2 A + e( 71 - 72) = 34.63902 eV 2 --> 2 A + e( 73 - 74) = 34.80964 eV 2 --> 2 A + e( 75 - 76) = 35.26069 eV 2 --> 2 A + e( 77 - 78) = 36.36385 eV 2 --> 2 A + e( 79 - 80) = 37.06263 eV 2 --> 2 A + e( 81 - 82) = 38.01844 eV 2 --> 2 A + e( 83 - 84) = 39.37115 eV 2 --> 2 A + e( 85 - 86) = 40.76117 eV 2 --> 2 A + e( 87 - 88) = 40.80587 eV 2 --> 2 A + e( 89 - 90) = 42.81389 eV 2 --> 2 A + e( 91 - 92) = 45.10281 eV 2 --> 2 A + e( 93 - 94) = 45.24199 eV 2 --> 2 A + e( 95 - 96) = 45.98522 eV 2 --> 2 A + e( 97 - 98) = 48.71178 eV 2 --> 2 A + e( 99 -100) = 50.11900 eV 2 --> 2 A + e(101 -102) = 52.39509 eV 2 --> 2 A + e(103 -104) = 52.45733 eV 2 --> 2 A + e(105 -106) = 53.39911 eV 2 --> 2 A + e(107 -108) = 54.04382 eV 2 --> 2 A + e(109 -110) = 54.10330 eV 2 --> 2 A + e(111 -112) = 54.33221 eV 2 --> 2 A + e(113 -114) = 54.67079 eV 2 --> 2 A + e(115 -116) = 54.94291 eV 2 --> 2 A + e(117 -118) = 56.42484 eV 2 --> 2 A + e(119 -120) = 56.83856 eV 2 --> 2 A + e(121 -122) = 57.93726 eV 2 --> 2 A + e(123 -124) = 58.02392 eV 2 --> 2 A + e(125 -126) = 58.04242 eV 2 --> 2 A + e(127 -128) = 58.61924 eV 2 --> 2 A + e(129 -130) = 59.44236 eV 2 --> 2 A + e(131 -132) = 60.83620 eV 2 --> 2 A + e(133 -134) = 61.39571 eV 2 --> 2 A + e(135 -136) = 64.41361 eV 2 --> 2 A + e(137 -138) = 65.57263 eV 2 --> 2 A + e(139 -140) = 65.83002 eV 2 --> 2 A + e(141 -142) = 66.41758 eV 2 --> 2 A + e(143 -144) = 66.65681 eV 2 --> 2 A + e(145 -146) = 66.66931 eV 2 --> 2 A + e(147 -148) = 67.00262 eV 2 --> 2 A + e(149 -150) = 68.59736 eV 2 --> 2 A + e(151 -152) = 69.23450 eV 2 --> 2 A + e(153 -154) = 70.09948 eV 2 --> 2 A + e(155 -156) = 70.63793 eV 2 --> 2 A + e(157 -158) = 70.74594 eV 2 --> 2 A + e(159 -160) = 72.35695 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.40000, 0.10000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.99169 eV 2 --> 2 A + e( 3 - 4) = -4.21372 eV 2 --> 2 A + e( 5 - 6) = -1.73533 eV 2 --> 2 A + e( 7 - 8) = -0.57703 eV 2 --> 2 A + e( 9 - 10) = 1.79141 eV 2 --> 2 A + e( 11 - 12) = 2.87592 eV 2 --> 2 A + e( 13 - 14) = 4.89108 eV 2 --> 2 A + e( 15 - 16) = 5.17113 eV 2 --> 2 A + e( 17 - 18) = 5.81981 eV 2 --> 2 A + e( 19 - 20) = 6.96572 eV 2 --> 2 A + e( 21 - 22) = 7.80643 eV 2 --> 2 A + e( 23 - 24) = 7.81122 eV 2 --> 2 A + e( 25 - 26) = 8.22003 eV 2 --> 2 A + e( 27 - 28) = 9.20843 eV 2 --> 2 A + e( 29 - 30) = 9.52224 eV 2 --> 2 A + e( 31 - 32) = 11.51997 eV 2 --> 2 A + e( 33 - 34) = 19.78762 eV 2 --> 2 A + e( 35 - 36) = 20.28359 eV 2 --> 2 A + e( 37 - 38) = 20.45145 eV 2 --> 2 A + e( 39 - 40) = 21.72826 eV 2 --> 2 A + e( 41 - 42) = 22.56145 eV 2 --> 2 A + e( 43 - 44) = 23.20214 eV 2 --> 2 A + e( 45 - 46) = 23.62943 eV 2 --> 2 A + e( 47 - 48) = 24.08526 eV 2 --> 2 A + e( 49 - 50) = 24.77495 eV 2 --> 2 A + e( 51 - 52) = 25.46512 eV 2 --> 2 A + e( 53 - 54) = 25.54082 eV 2 --> 2 A + e( 55 - 56) = 26.23522 eV 2 --> 2 A + e( 57 - 58) = 26.69618 eV 2 --> 2 A + e( 59 - 60) = 26.83772 eV 2 --> 2 A + e( 61 - 62) = 27.85453 eV 2 --> 2 A + e( 63 - 64) = 28.16383 eV 2 --> 2 A + e( 65 - 66) = 31.30034 eV 2 --> 2 A + e( 67 - 68) = 32.67194 eV 2 --> 2 A + e( 69 - 70) = 33.96123 eV 2 --> 2 A + e( 71 - 72) = 34.59943 eV 2 --> 2 A + e( 73 - 74) = 34.82541 eV 2 --> 2 A + e( 75 - 76) = 35.32946 eV 2 --> 2 A + e( 77 - 78) = 36.39603 eV 2 --> 2 A + e( 79 - 80) = 37.14448 eV 2 --> 2 A + e( 81 - 82) = 37.92999 eV 2 --> 2 A + e( 83 - 84) = 39.34446 eV 2 --> 2 A + e( 85 - 86) = 40.87808 eV 2 --> 2 A + e( 87 - 88) = 40.90611 eV 2 --> 2 A + e( 89 - 90) = 42.48241 eV 2 --> 2 A + e( 91 - 92) = 44.97469 eV 2 --> 2 A + e( 93 - 94) = 45.11167 eV 2 --> 2 A + e( 95 - 96) = 45.90811 eV 2 --> 2 A + e( 97 - 98) = 48.90933 eV 2 --> 2 A + e( 99 -100) = 50.20722 eV 2 --> 2 A + e(101 -102) = 52.38200 eV 2 --> 2 A + e(103 -104) = 52.46525 eV 2 --> 2 A + e(105 -106) = 53.26262 eV 2 --> 2 A + e(107 -108) = 54.02206 eV 2 --> 2 A + e(109 -110) = 54.11999 eV 2 --> 2 A + e(111 -112) = 54.41926 eV 2 --> 2 A + e(113 -114) = 54.75191 eV 2 --> 2 A + e(115 -116) = 54.85219 eV 2 --> 2 A + e(117 -118) = 56.51536 eV 2 --> 2 A + e(119 -120) = 56.88931 eV 2 --> 2 A + e(121 -122) = 57.88969 eV 2 --> 2 A + e(123 -124) = 58.00281 eV 2 --> 2 A + e(125 -126) = 58.02288 eV 2 --> 2 A + e(127 -128) = 58.86466 eV 2 --> 2 A + e(129 -130) = 59.46879 eV 2 --> 2 A + e(131 -132) = 61.03778 eV 2 --> 2 A + e(133 -134) = 61.08724 eV 2 --> 2 A + e(135 -136) = 64.32893 eV 2 --> 2 A + e(137 -138) = 65.41423 eV 2 --> 2 A + e(139 -140) = 65.80407 eV 2 --> 2 A + e(141 -142) = 66.48234 eV 2 --> 2 A + e(143 -144) = 66.49911 eV 2 --> 2 A + e(145 -146) = 66.50670 eV 2 --> 2 A + e(147 -148) = 66.89840 eV 2 --> 2 A + e(149 -150) = 68.83656 eV 2 --> 2 A + e(151 -152) = 69.42212 eV 2 --> 2 A + e(153 -154) = 70.07941 eV 2 --> 2 A + e(155 -156) = 70.76776 eV 2 --> 2 A + e(157 -158) = 70.92283 eV 2 --> 2 A + e(159 -160) = 72.43707 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.39167, 0.10833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.03559 eV 2 --> 2 A + e( 3 - 4) = -4.11085 eV 2 --> 2 A + e( 5 - 6) = -1.77311 eV 2 --> 2 A + e( 7 - 8) = -0.56776 eV 2 --> 2 A + e( 9 - 10) = 1.71710 eV 2 --> 2 A + e( 11 - 12) = 2.84793 eV 2 --> 2 A + e( 13 - 14) = 4.96966 eV 2 --> 2 A + e( 15 - 16) = 5.01313 eV 2 --> 2 A + e( 17 - 18) = 5.93111 eV 2 --> 2 A + e( 19 - 20) = 6.94960 eV 2 --> 2 A + e( 21 - 22) = 7.81351 eV 2 --> 2 A + e( 23 - 24) = 7.82531 eV 2 --> 2 A + e( 25 - 26) = 8.24575 eV 2 --> 2 A + e( 27 - 28) = 9.10870 eV 2 --> 2 A + e( 29 - 30) = 9.67815 eV 2 --> 2 A + e( 31 - 32) = 11.57928 eV 2 --> 2 A + e( 33 - 34) = 19.76473 eV 2 --> 2 A + e( 35 - 36) = 20.31886 eV 2 --> 2 A + e( 37 - 38) = 20.36024 eV 2 --> 2 A + e( 39 - 40) = 21.53308 eV 2 --> 2 A + e( 41 - 42) = 22.48772 eV 2 --> 2 A + e( 43 - 44) = 23.04970 eV 2 --> 2 A + e( 45 - 46) = 23.76328 eV 2 --> 2 A + e( 47 - 48) = 24.08814 eV 2 --> 2 A + e( 49 - 50) = 24.84605 eV 2 --> 2 A + e( 51 - 52) = 25.50285 eV 2 --> 2 A + e( 53 - 54) = 25.53176 eV 2 --> 2 A + e( 55 - 56) = 26.29744 eV 2 --> 2 A + e( 57 - 58) = 26.72991 eV 2 --> 2 A + e( 59 - 60) = 26.82291 eV 2 --> 2 A + e( 61 - 62) = 27.87794 eV 2 --> 2 A + e( 63 - 64) = 28.12529 eV 2 --> 2 A + e( 65 - 66) = 31.38534 eV 2 --> 2 A + e( 67 - 68) = 32.76726 eV 2 --> 2 A + e( 69 - 70) = 33.99513 eV 2 --> 2 A + e( 71 - 72) = 34.55981 eV 2 --> 2 A + e( 73 - 74) = 34.83000 eV 2 --> 2 A + e( 75 - 76) = 35.40821 eV 2 --> 2 A + e( 77 - 78) = 36.43201 eV 2 --> 2 A + e( 79 - 80) = 37.22358 eV 2 --> 2 A + e( 81 - 82) = 37.84410 eV 2 --> 2 A + e( 83 - 84) = 39.32544 eV 2 --> 2 A + e( 85 - 86) = 40.94570 eV 2 --> 2 A + e( 87 - 88) = 41.04877 eV 2 --> 2 A + e( 89 - 90) = 42.15752 eV 2 --> 2 A + e( 91 - 92) = 44.85012 eV 2 --> 2 A + e( 93 - 94) = 44.98601 eV 2 --> 2 A + e( 95 - 96) = 45.82817 eV 2 --> 2 A + e( 97 - 98) = 49.10927 eV 2 --> 2 A + e( 99 -100) = 50.22712 eV 2 --> 2 A + e(101 -102) = 52.26591 eV 2 --> 2 A + e(103 -104) = 52.59775 eV 2 --> 2 A + e(105 -106) = 53.09400 eV 2 --> 2 A + e(107 -108) = 53.98735 eV 2 --> 2 A + e(109 -110) = 54.19569 eV 2 --> 2 A + e(111 -112) = 54.52288 eV 2 --> 2 A + e(113 -114) = 54.76609 eV 2 --> 2 A + e(115 -116) = 54.84900 eV 2 --> 2 A + e(117 -118) = 56.59946 eV 2 --> 2 A + e(119 -120) = 56.94335 eV 2 --> 2 A + e(121 -122) = 57.83872 eV 2 --> 2 A + e(123 -124) = 57.98404 eV 2 --> 2 A + e(125 -126) = 58.00230 eV 2 --> 2 A + e(127 -128) = 59.12020 eV 2 --> 2 A + e(129 -130) = 59.49388 eV 2 --> 2 A + e(131 -132) = 60.78611 eV 2 --> 2 A + e(133 -134) = 61.23483 eV 2 --> 2 A + e(135 -136) = 64.25670 eV 2 --> 2 A + e(137 -138) = 65.21536 eV 2 --> 2 A + e(139 -140) = 65.75505 eV 2 --> 2 A + e(141 -142) = 66.34575 eV 2 --> 2 A + e(143 -144) = 66.36138 eV 2 --> 2 A + e(145 -146) = 66.59316 eV 2 --> 2 A + e(147 -148) = 66.78560 eV 2 --> 2 A + e(149 -150) = 69.04632 eV 2 --> 2 A + e(151 -152) = 69.60451 eV 2 --> 2 A + e(153 -154) = 70.03302 eV 2 --> 2 A + e(155 -156) = 70.91930 eV 2 --> 2 A + e(157 -158) = 71.09376 eV 2 --> 2 A + e(159 -160) = 72.51967 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.38333, 0.11667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.07700 eV 2 --> 2 A + e( 3 - 4) = -4.00587 eV 2 --> 2 A + e( 5 - 6) = -1.80873 eV 2 --> 2 A + e( 7 - 8) = -0.57166 eV 2 --> 2 A + e( 9 - 10) = 1.65768 eV 2 --> 2 A + e( 11 - 12) = 2.82080 eV 2 --> 2 A + e( 13 - 14) = 4.85570 eV 2 --> 2 A + e( 15 - 16) = 5.05134 eV 2 --> 2 A + e( 17 - 18) = 6.03509 eV 2 --> 2 A + e( 19 - 20) = 6.93401 eV 2 --> 2 A + e( 21 - 22) = 7.81019 eV 2 --> 2 A + e( 23 - 24) = 7.85073 eV 2 --> 2 A + e( 25 - 26) = 8.26998 eV 2 --> 2 A + e( 27 - 28) = 9.01348 eV 2 --> 2 A + e( 29 - 30) = 9.83297 eV 2 --> 2 A + e( 31 - 32) = 11.63483 eV 2 --> 2 A + e( 33 - 34) = 19.74084 eV 2 --> 2 A + e( 35 - 36) = 20.27302 eV 2 --> 2 A + e( 37 - 38) = 20.35667 eV 2 --> 2 A + e( 39 - 40) = 21.34059 eV 2 --> 2 A + e( 41 - 42) = 22.41554 eV 2 --> 2 A + e( 43 - 44) = 22.90179 eV 2 --> 2 A + e( 45 - 46) = 23.89804 eV 2 --> 2 A + e( 47 - 48) = 24.09247 eV 2 --> 2 A + e( 49 - 50) = 24.92462 eV 2 --> 2 A + e( 51 - 52) = 25.47117 eV 2 --> 2 A + e( 53 - 54) = 25.59415 eV 2 --> 2 A + e( 55 - 56) = 26.35210 eV 2 --> 2 A + e( 57 - 58) = 26.62138 eV 2 --> 2 A + e( 59 - 60) = 26.94741 eV 2 --> 2 A + e( 61 - 62) = 27.88196 eV 2 --> 2 A + e( 63 - 64) = 28.08147 eV 2 --> 2 A + e( 65 - 66) = 31.48660 eV 2 --> 2 A + e( 67 - 68) = 32.86121 eV 2 --> 2 A + e( 69 - 70) = 34.03813 eV 2 --> 2 A + e( 71 - 72) = 34.52077 eV 2 --> 2 A + e( 73 - 74) = 34.82166 eV 2 --> 2 A + e( 75 - 76) = 35.49528 eV 2 --> 2 A + e( 77 - 78) = 36.47218 eV 2 --> 2 A + e( 79 - 80) = 37.29751 eV 2 --> 2 A + e( 81 - 82) = 37.76058 eV 2 --> 2 A + e( 83 - 84) = 39.31697 eV 2 --> 2 A + e( 85 - 86) = 41.00857 eV 2 --> 2 A + e( 87 - 88) = 41.18745 eV 2 --> 2 A + e( 89 - 90) = 41.84005 eV 2 --> 2 A + e( 91 - 92) = 44.72980 eV 2 --> 2 A + e( 93 - 94) = 44.86778 eV 2 --> 2 A + e( 95 - 96) = 45.74592 eV 2 --> 2 A + e( 97 - 98) = 49.31187 eV 2 --> 2 A + e( 99 -100) = 50.19189 eV 2 --> 2 A + e(101 -102) = 52.11410 eV 2 --> 2 A + e(103 -104) = 52.77834 eV 2 --> 2 A + e(105 -106) = 52.90551 eV 2 --> 2 A + e(107 -108) = 53.99566 eV 2 --> 2 A + e(109 -110) = 54.26513 eV 2 --> 2 A + e(111 -112) = 54.62968 eV 2 --> 2 A + e(113 -114) = 54.69116 eV 2 --> 2 A + e(115 -116) = 54.96327 eV 2 --> 2 A + e(117 -118) = 56.67622 eV 2 --> 2 A + e(119 -120) = 57.00069 eV 2 --> 2 A + e(121 -122) = 57.78620 eV 2 --> 2 A + e(123 -124) = 57.96815 eV 2 --> 2 A + e(125 -126) = 57.98123 eV 2 --> 2 A + e(127 -128) = 59.38512 eV 2 --> 2 A + e(129 -130) = 59.51889 eV 2 --> 2 A + e(131 -132) = 60.49382 eV 2 --> 2 A + e(133 -134) = 61.42771 eV 2 --> 2 A + e(135 -136) = 64.19603 eV 2 --> 2 A + e(137 -138) = 64.98850 eV 2 --> 2 A + e(139 -140) = 65.67540 eV 2 --> 2 A + e(141 -142) = 66.21938 eV 2 --> 2 A + e(143 -144) = 66.22071 eV 2 --> 2 A + e(145 -146) = 66.66866 eV 2 --> 2 A + e(147 -148) = 66.73253 eV 2 --> 2 A + e(149 -150) = 69.21681 eV 2 --> 2 A + e(151 -152) = 69.78088 eV 2 --> 2 A + e(153 -154) = 69.96027 eV 2 --> 2 A + e(155 -156) = 71.08788 eV 2 --> 2 A + e(157 -158) = 71.25851 eV 2 --> 2 A + e(159 -160) = 72.60715 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.37500, 0.12500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.11585 eV 2 --> 2 A + e( 3 - 4) = -3.89897 eV 2 --> 2 A + e( 5 - 6) = -1.84247 eV 2 --> 2 A + e( 7 - 8) = -0.59006 eV 2 --> 2 A + e( 9 - 10) = 1.61499 eV 2 --> 2 A + e( 11 - 12) = 2.79422 eV 2 --> 2 A + e( 13 - 14) = 4.69921 eV 2 --> 2 A + e( 15 - 16) = 5.13617 eV 2 --> 2 A + e( 17 - 18) = 6.13023 eV 2 --> 2 A + e( 19 - 20) = 6.91827 eV 2 --> 2 A + e( 21 - 22) = 7.79929 eV 2 --> 2 A + e( 23 - 24) = 7.88244 eV 2 --> 2 A + e( 25 - 26) = 8.29376 eV 2 --> 2 A + e( 27 - 28) = 8.92412 eV 2 --> 2 A + e( 29 - 30) = 9.98455 eV 2 --> 2 A + e( 31 - 32) = 11.68401 eV 2 --> 2 A + e( 33 - 34) = 19.71616 eV 2 --> 2 A + e( 35 - 36) = 20.19027 eV 2 --> 2 A + e( 37 - 38) = 20.39690 eV 2 --> 2 A + e( 39 - 40) = 21.15062 eV 2 --> 2 A + e( 41 - 42) = 22.34364 eV 2 --> 2 A + e( 43 - 44) = 22.75539 eV 2 --> 2 A + e( 45 - 46) = 24.03156 eV 2 --> 2 A + e( 47 - 48) = 24.10038 eV 2 --> 2 A + e( 49 - 50) = 25.00737 eV 2 --> 2 A + e( 51 - 52) = 25.44548 eV 2 --> 2 A + e( 53 - 54) = 25.65196 eV 2 --> 2 A + e( 55 - 56) = 26.39922 eV 2 --> 2 A + e( 57 - 58) = 26.51413 eV 2 --> 2 A + e( 59 - 60) = 27.06707 eV 2 --> 2 A + e( 61 - 62) = 27.86832 eV 2 --> 2 A + e( 63 - 64) = 28.02722 eV 2 --> 2 A + e( 65 - 66) = 31.60374 eV 2 --> 2 A + e( 67 - 68) = 32.95325 eV 2 --> 2 A + e( 69 - 70) = 34.08916 eV 2 --> 2 A + e( 71 - 72) = 34.48305 eV 2 --> 2 A + e( 73 - 74) = 34.80386 eV 2 --> 2 A + e( 75 - 76) = 35.58725 eV 2 --> 2 A + e( 77 - 78) = 36.51376 eV 2 --> 2 A + e( 79 - 80) = 37.36474 eV 2 --> 2 A + e( 81 - 82) = 37.67845 eV 2 --> 2 A + e( 83 - 84) = 39.32144 eV 2 --> 2 A + e( 85 - 86) = 41.06470 eV 2 --> 2 A + e( 87 - 88) = 41.31958 eV 2 --> 2 A + e( 89 - 90) = 41.53076 eV 2 --> 2 A + e( 91 - 92) = 44.61430 eV 2 --> 2 A + e( 93 - 94) = 44.75787 eV 2 --> 2 A + e( 95 - 96) = 45.66241 eV 2 --> 2 A + e( 97 - 98) = 49.51611 eV 2 --> 2 A + e( 99 -100) = 50.11857 eV 2 --> 2 A + e(101 -102) = 51.93473 eV 2 --> 2 A + e(103 -104) = 52.70380 eV 2 --> 2 A + e(105 -106) = 52.98846 eV 2 --> 2 A + e(107 -108) = 54.03739 eV 2 --> 2 A + e(109 -110) = 54.31239 eV 2 --> 2 A + e(111 -112) = 54.64199 eV 2 --> 2 A + e(113 -114) = 54.73321 eV 2 --> 2 A + e(115 -116) = 55.09608 eV 2 --> 2 A + e(117 -118) = 56.74410 eV 2 --> 2 A + e(119 -120) = 57.05781 eV 2 --> 2 A + e(121 -122) = 57.73205 eV 2 --> 2 A + e(123 -124) = 57.95520 eV 2 --> 2 A + e(125 -126) = 57.95993 eV 2 --> 2 A + e(127 -128) = 59.54149 eV 2 --> 2 A + e(129 -130) = 59.65912 eV 2 --> 2 A + e(131 -132) = 60.21010 eV 2 --> 2 A + e(133 -134) = 61.61698 eV 2 --> 2 A + e(135 -136) = 64.14492 eV 2 --> 2 A + e(137 -138) = 64.74553 eV 2 --> 2 A + e(139 -140) = 65.56216 eV 2 --> 2 A + e(141 -142) = 66.08368 eV 2 --> 2 A + e(143 -144) = 66.12083 eV 2 --> 2 A + e(145 -146) = 66.55172 eV 2 --> 2 A + e(147 -148) = 66.89087 eV 2 --> 2 A + e(149 -150) = 69.34027 eV 2 --> 2 A + e(151 -152) = 69.86558 eV 2 --> 2 A + e(153 -154) = 69.95069 eV 2 --> 2 A + e(155 -156) = 71.26798 eV 2 --> 2 A + e(157 -158) = 71.41647 eV 2 --> 2 A + e(159 -160) = 72.70097 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.36667, 0.13333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.15230 eV 2 --> 2 A + e( 3 - 4) = -3.78989 eV 2 --> 2 A + e( 5 - 6) = -1.87421 eV 2 --> 2 A + e( 7 - 8) = -0.62354 eV 2 --> 2 A + e( 9 - 10) = 1.59012 eV 2 --> 2 A + e( 11 - 12) = 2.76865 eV 2 --> 2 A + e( 13 - 14) = 4.54461 eV 2 --> 2 A + e( 15 - 16) = 5.22387 eV 2 --> 2 A + e( 17 - 18) = 6.21602 eV 2 --> 2 A + e( 19 - 20) = 6.90296 eV 2 --> 2 A + e( 21 - 22) = 7.78088 eV 2 --> 2 A + e( 23 - 24) = 7.92037 eV 2 --> 2 A + e( 25 - 26) = 8.31671 eV 2 --> 2 A + e( 27 - 28) = 8.84285 eV 2 --> 2 A + e( 29 - 30) = 10.13199 eV 2 --> 2 A + e( 31 - 32) = 11.72778 eV 2 --> 2 A + e( 33 - 34) = 19.69179 eV 2 --> 2 A + e( 35 - 36) = 20.11240 eV 2 --> 2 A + e( 37 - 38) = 20.43890 eV 2 --> 2 A + e( 39 - 40) = 20.96581 eV 2 --> 2 A + e( 41 - 42) = 22.27182 eV 2 --> 2 A + e( 43 - 44) = 22.61305 eV 2 --> 2 A + e( 45 - 46) = 24.11343 eV 2 --> 2 A + e( 47 - 48) = 24.16191 eV 2 --> 2 A + e( 49 - 50) = 25.09515 eV 2 --> 2 A + e( 51 - 52) = 25.42657 eV 2 --> 2 A + e( 53 - 54) = 25.70442 eV 2 --> 2 A + e( 55 - 56) = 26.41041 eV 2 --> 2 A + e( 57 - 58) = 26.44199 eV 2 --> 2 A + e( 59 - 60) = 27.18213 eV 2 --> 2 A + e( 61 - 62) = 27.83914 eV 2 --> 2 A + e( 63 - 64) = 27.96549 eV 2 --> 2 A + e( 65 - 66) = 31.73416 eV 2 --> 2 A + e( 67 - 68) = 33.04280 eV 2 --> 2 A + e( 69 - 70) = 34.14780 eV 2 --> 2 A + e( 71 - 72) = 34.44741 eV 2 --> 2 A + e( 73 - 74) = 34.77857 eV 2 --> 2 A + e( 75 - 76) = 35.68484 eV 2 --> 2 A + e( 77 - 78) = 36.55715 eV 2 --> 2 A + e( 79 - 80) = 37.42454 eV 2 --> 2 A + e( 81 - 82) = 37.59693 eV 2 --> 2 A + e( 83 - 84) = 39.34130 eV 2 --> 2 A + e( 85 - 86) = 41.11187 eV 2 --> 2 A + e( 87 - 88) = 41.23063 eV 2 --> 2 A + e( 89 - 90) = 41.44513 eV 2 --> 2 A + e( 91 - 92) = 44.50551 eV 2 --> 2 A + e( 93 - 94) = 44.65905 eV 2 --> 2 A + e( 95 - 96) = 45.57844 eV 2 --> 2 A + e( 97 - 98) = 49.72181 eV 2 --> 2 A + e( 99 -100) = 50.02422 eV 2 --> 2 A + e(101 -102) = 51.73799 eV 2 --> 2 A + e(103 -104) = 52.49329 eV 2 --> 2 A + e(105 -106) = 53.21200 eV 2 --> 2 A + e(107 -108) = 54.10317 eV 2 --> 2 A + e(109 -110) = 54.30991 eV 2 --> 2 A + e(111 -112) = 54.64471 eV 2 --> 2 A + e(113 -114) = 54.83008 eV 2 --> 2 A + e(115 -116) = 55.25081 eV 2 --> 2 A + e(117 -118) = 56.80111 eV 2 --> 2 A + e(119 -120) = 57.11552 eV 2 --> 2 A + e(121 -122) = 57.67454 eV 2 --> 2 A + e(123 -124) = 57.93974 eV 2 --> 2 A + e(125 -126) = 57.94495 eV 2 --> 2 A + e(127 -128) = 59.56201 eV 2 --> 2 A + e(129 -130) = 59.93658 eV 2 --> 2 A + e(131 -132) = 59.94258 eV 2 --> 2 A + e(133 -134) = 61.80275 eV 2 --> 2 A + e(135 -136) = 64.09652 eV 2 --> 2 A + e(137 -138) = 64.49923 eV 2 --> 2 A + e(139 -140) = 65.42560 eV 2 --> 2 A + e(141 -142) = 65.95247 eV 2 --> 2 A + e(143 -144) = 66.03826 eV 2 --> 2 A + e(145 -146) = 66.44192 eV 2 --> 2 A + e(147 -148) = 67.05948 eV 2 --> 2 A + e(149 -150) = 69.40874 eV 2 --> 2 A + e(151 -152) = 69.75289 eV 2 --> 2 A + e(153 -154) = 70.11405 eV 2 --> 2 A + e(155 -156) = 71.45498 eV 2 --> 2 A + e(157 -158) = 71.56587 eV 2 --> 2 A + e(159 -160) = 72.77467 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.35833, 0.14167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.18624 eV 2 --> 2 A + e( 3 - 4) = -3.67883 eV 2 --> 2 A + e( 5 - 6) = -1.90379 eV 2 --> 2 A + e( 7 - 8) = -0.67256 eV 2 --> 2 A + e( 9 - 10) = 1.58329 eV 2 --> 2 A + e( 11 - 12) = 2.74410 eV 2 --> 2 A + e( 13 - 14) = 4.39074 eV 2 --> 2 A + e( 15 - 16) = 5.31398 eV 2 --> 2 A + e( 17 - 18) = 6.29219 eV 2 --> 2 A + e( 19 - 20) = 6.88827 eV 2 --> 2 A + e( 21 - 22) = 7.75261 eV 2 --> 2 A + e( 23 - 24) = 7.96452 eV 2 --> 2 A + e( 25 - 26) = 8.33847 eV 2 --> 2 A + e( 27 - 28) = 8.77074 eV 2 --> 2 A + e( 29 - 30) = 10.27694 eV 2 --> 2 A + e( 31 - 32) = 11.76592 eV 2 --> 2 A + e( 33 - 34) = 19.66752 eV 2 --> 2 A + e( 35 - 36) = 20.03868 eV 2 --> 2 A + e( 37 - 38) = 20.48312 eV 2 --> 2 A + e( 39 - 40) = 20.78745 eV 2 --> 2 A + e( 41 - 42) = 22.20091 eV 2 --> 2 A + e( 43 - 44) = 22.47540 eV 2 --> 2 A + e( 45 - 46) = 24.13184 eV 2 --> 2 A + e( 47 - 48) = 24.28711 eV 2 --> 2 A + e( 49 - 50) = 25.18586 eV 2 --> 2 A + e( 51 - 52) = 25.41637 eV 2 --> 2 A + e( 53 - 54) = 25.74904 eV 2 --> 2 A + e( 55 - 56) = 26.31065 eV 2 --> 2 A + e( 57 - 58) = 26.47909 eV 2 --> 2 A + e( 59 - 60) = 27.29196 eV 2 --> 2 A + e( 61 - 62) = 27.79578 eV 2 --> 2 A + e( 63 - 64) = 27.89642 eV 2 --> 2 A + e( 65 - 66) = 31.87409 eV 2 --> 2 A + e( 67 - 68) = 33.12934 eV 2 --> 2 A + e( 69 - 70) = 34.21126 eV 2 --> 2 A + e( 71 - 72) = 34.41764 eV 2 --> 2 A + e( 73 - 74) = 34.74611 eV 2 --> 2 A + e( 75 - 76) = 35.78414 eV 2 --> 2 A + e( 77 - 78) = 36.60170 eV 2 --> 2 A + e( 79 - 80) = 37.47057 eV 2 --> 2 A + e( 81 - 82) = 37.51553 eV 2 --> 2 A + e( 83 - 84) = 39.37740 eV 2 --> 2 A + e( 85 - 86) = 40.94098 eV 2 --> 2 A + e( 87 - 88) = 41.15137 eV 2 --> 2 A + e( 89 - 90) = 41.56047 eV 2 --> 2 A + e( 91 - 92) = 44.40392 eV 2 --> 2 A + e( 93 - 94) = 44.57321 eV 2 --> 2 A + e( 95 - 96) = 45.49376 eV 2 --> 2 A + e( 97 - 98) = 49.92000 eV 2 --> 2 A + e( 99 -100) = 49.92942 eV 2 --> 2 A + e(101 -102) = 51.53141 eV 2 --> 2 A + e(103 -104) = 52.27601 eV 2 --> 2 A + e(105 -106) = 53.43523 eV 2 --> 2 A + e(107 -108) = 54.18501 eV 2 --> 2 A + e(109 -110) = 54.25662 eV 2 --> 2 A + e(111 -112) = 54.70143 eV 2 --> 2 A + e(113 -114) = 54.91644 eV 2 --> 2 A + e(115 -116) = 55.42904 eV 2 --> 2 A + e(117 -118) = 56.84677 eV 2 --> 2 A + e(119 -120) = 57.17362 eV 2 --> 2 A + e(121 -122) = 57.61695 eV 2 --> 2 A + e(123 -124) = 57.92061 eV 2 --> 2 A + e(125 -126) = 57.93645 eV 2 --> 2 A + e(127 -128) = 59.57990 eV 2 --> 2 A + e(129 -130) = 59.67487 eV 2 --> 2 A + e(131 -132) = 60.23495 eV 2 --> 2 A + e(133 -134) = 61.98353 eV 2 --> 2 A + e(135 -136) = 64.02241 eV 2 --> 2 A + e(137 -138) = 64.28310 eV 2 --> 2 A + e(139 -140) = 65.27836 eV 2 --> 2 A + e(141 -142) = 65.82587 eV 2 --> 2 A + e(143 -144) = 65.95496 eV 2 --> 2 A + e(145 -146) = 66.34814 eV 2 --> 2 A + e(147 -148) = 67.22660 eV 2 --> 2 A + e(149 -150) = 69.41347 eV 2 --> 2 A + e(151 -152) = 69.63029 eV 2 --> 2 A + e(153 -154) = 70.27173 eV 2 --> 2 A + e(155 -156) = 71.64476 eV 2 --> 2 A + e(157 -158) = 71.70810 eV 2 --> 2 A + e(159 -160) = 72.78822 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.35000, 0.15000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.21775 eV 2 --> 2 A + e( 3 - 4) = -3.56607 eV 2 --> 2 A + e( 5 - 6) = -1.93112 eV 2 --> 2 A + e( 7 - 8) = -0.73617 eV 2 --> 2 A + e( 9 - 10) = 1.59365 eV 2 --> 2 A + e( 11 - 12) = 2.72129 eV 2 --> 2 A + e( 13 - 14) = 4.23834 eV 2 --> 2 A + e( 15 - 16) = 5.40629 eV 2 --> 2 A + e( 17 - 18) = 6.35870 eV 2 --> 2 A + e( 19 - 20) = 6.87461 eV 2 --> 2 A + e( 21 - 22) = 7.71330 eV 2 --> 2 A + e( 23 - 24) = 8.01355 eV 2 --> 2 A + e( 25 - 26) = 8.35888 eV 2 --> 2 A + e( 27 - 28) = 8.70886 eV 2 --> 2 A + e( 29 - 30) = 10.41859 eV 2 --> 2 A + e( 31 - 32) = 11.79874 eV 2 --> 2 A + e( 33 - 34) = 19.64354 eV 2 --> 2 A + e( 35 - 36) = 19.96945 eV 2 --> 2 A + e( 37 - 38) = 20.52908 eV 2 --> 2 A + e( 39 - 40) = 20.61664 eV 2 --> 2 A + e( 41 - 42) = 22.13108 eV 2 --> 2 A + e( 43 - 44) = 22.34360 eV 2 --> 2 A + e( 45 - 46) = 24.15613 eV 2 --> 2 A + e( 47 - 48) = 24.40553 eV 2 --> 2 A + e( 49 - 50) = 25.27863 eV 2 --> 2 A + e( 51 - 52) = 25.41541 eV 2 --> 2 A + e( 53 - 54) = 25.78125 eV 2 --> 2 A + e( 55 - 56) = 26.22072 eV 2 --> 2 A + e( 57 - 58) = 26.51077 eV 2 --> 2 A + e( 59 - 60) = 27.39601 eV 2 --> 2 A + e( 61 - 62) = 27.73971 eV 2 --> 2 A + e( 63 - 64) = 27.82050 eV 2 --> 2 A + e( 65 - 66) = 32.01921 eV 2 --> 2 A + e( 67 - 68) = 33.21300 eV 2 --> 2 A + e( 69 - 70) = 34.26706 eV 2 --> 2 A + e( 71 - 72) = 34.40638 eV 2 --> 2 A + e( 73 - 74) = 34.70558 eV 2 --> 2 A + e( 75 - 76) = 35.88460 eV 2 --> 2 A + e( 77 - 78) = 36.64735 eV 2 --> 2 A + e( 79 - 80) = 37.43312 eV 2 --> 2 A + e( 81 - 82) = 37.50283 eV 2 --> 2 A + e( 83 - 84) = 39.43158 eV 2 --> 2 A + e( 85 - 86) = 40.66298 eV 2 --> 2 A + e( 87 - 88) = 41.18116 eV 2 --> 2 A + e( 89 - 90) = 41.66214 eV 2 --> 2 A + e( 91 - 92) = 44.31192 eV 2 --> 2 A + e( 93 - 94) = 44.50146 eV 2 --> 2 A + e( 95 - 96) = 45.40904 eV 2 --> 2 A + e( 97 - 98) = 49.81430 eV 2 --> 2 A + e( 99 -100) = 50.13868 eV 2 --> 2 A + e(101 -102) = 51.32209 eV 2 --> 2 A + e(103 -104) = 52.05420 eV 2 --> 2 A + e(105 -106) = 53.64904 eV 2 --> 2 A + e(107 -108) = 54.17664 eV 2 --> 2 A + e(109 -110) = 54.27643 eV 2 --> 2 A + e(111 -112) = 54.78658 eV 2 --> 2 A + e(113 -114) = 54.99146 eV 2 --> 2 A + e(115 -116) = 55.63233 eV 2 --> 2 A + e(117 -118) = 56.87932 eV 2 --> 2 A + e(119 -120) = 57.23185 eV 2 --> 2 A + e(121 -122) = 57.55767 eV 2 --> 2 A + e(123 -124) = 57.90292 eV 2 --> 2 A + e(125 -126) = 57.92820 eV 2 --> 2 A + e(127 -128) = 59.42643 eV 2 --> 2 A + e(129 -130) = 59.59519 eV 2 --> 2 A + e(131 -132) = 60.53596 eV 2 --> 2 A + e(133 -134) = 62.15410 eV 2 --> 2 A + e(135 -136) = 63.85447 eV 2 --> 2 A + e(137 -138) = 64.17373 eV 2 --> 2 A + e(139 -140) = 65.13141 eV 2 --> 2 A + e(141 -142) = 65.70370 eV 2 --> 2 A + e(143 -144) = 65.85770 eV 2 --> 2 A + e(145 -146) = 66.27543 eV 2 --> 2 A + e(147 -148) = 67.37780 eV 2 --> 2 A + e(149 -150) = 69.35111 eV 2 --> 2 A + e(151 -152) = 69.51092 eV 2 --> 2 A + e(153 -154) = 70.42286 eV 2 --> 2 A + e(155 -156) = 71.83426 eV 2 --> 2 A + e(157 -158) = 71.84183 eV 2 --> 2 A + e(159 -160) = 72.80087 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.34167, 0.15833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.24669 eV 2 --> 2 A + e( 3 - 4) = -3.45121 eV 2 --> 2 A + e( 5 - 6) = -1.95645 eV 2 --> 2 A + e( 7 - 8) = -0.81301 eV 2 --> 2 A + e( 9 - 10) = 1.62091 eV 2 --> 2 A + e( 11 - 12) = 2.69993 eV 2 --> 2 A + e( 13 - 14) = 4.08854 eV 2 --> 2 A + e( 15 - 16) = 5.50096 eV 2 --> 2 A + e( 17 - 18) = 6.41576 eV 2 --> 2 A + e( 19 - 20) = 6.86148 eV 2 --> 2 A + e( 21 - 22) = 7.66225 eV 2 --> 2 A + e( 23 - 24) = 8.06714 eV 2 --> 2 A + e( 25 - 26) = 8.37827 eV 2 --> 2 A + e( 27 - 28) = 8.65781 eV 2 --> 2 A + e( 29 - 30) = 10.55494 eV 2 --> 2 A + e( 31 - 32) = 11.82390 eV 2 --> 2 A + e( 33 - 34) = 19.62091 eV 2 --> 2 A + e( 35 - 36) = 19.90516 eV 2 --> 2 A + e( 37 - 38) = 20.45480 eV 2 --> 2 A + e( 39 - 40) = 20.57746 eV 2 --> 2 A + e( 41 - 42) = 22.06233 eV 2 --> 2 A + e( 43 - 44) = 22.21703 eV 2 --> 2 A + e( 45 - 46) = 24.18594 eV 2 --> 2 A + e( 47 - 48) = 24.51400 eV 2 --> 2 A + e( 49 - 50) = 25.37329 eV 2 --> 2 A + e( 51 - 52) = 25.42786 eV 2 --> 2 A + e( 53 - 54) = 25.79229 eV 2 --> 2 A + e( 55 - 56) = 26.15122 eV 2 --> 2 A + e( 57 - 58) = 26.53724 eV 2 --> 2 A + e( 59 - 60) = 27.49356 eV 2 --> 2 A + e( 61 - 62) = 27.67502 eV 2 --> 2 A + e( 63 - 64) = 27.73951 eV 2 --> 2 A + e( 65 - 66) = 32.17165 eV 2 --> 2 A + e( 67 - 68) = 33.29220 eV 2 --> 2 A + e( 69 - 70) = 34.28345 eV 2 --> 2 A + e( 71 - 72) = 34.44617 eV 2 --> 2 A + e( 73 - 74) = 34.66034 eV 2 --> 2 A + e( 75 - 76) = 35.98733 eV 2 --> 2 A + e( 77 - 78) = 36.69376 eV 2 --> 2 A + e( 79 - 80) = 37.34853 eV 2 --> 2 A + e( 81 - 82) = 37.52185 eV 2 --> 2 A + e( 83 - 84) = 39.50434 eV 2 --> 2 A + e( 85 - 86) = 40.39848 eV 2 --> 2 A + e( 87 - 88) = 41.20065 eV 2 --> 2 A + e( 89 - 90) = 41.74758 eV 2 --> 2 A + e( 91 - 92) = 44.23236 eV 2 --> 2 A + e( 93 - 94) = 44.44538 eV 2 --> 2 A + e( 95 - 96) = 45.32489 eV 2 --> 2 A + e( 97 - 98) = 49.71409 eV 2 --> 2 A + e( 99 -100) = 50.34845 eV 2 --> 2 A + e(101 -102) = 51.11432 eV 2 --> 2 A + e(103 -104) = 51.83089 eV 2 --> 2 A + e(105 -106) = 53.84771 eV 2 --> 2 A + e(107 -108) = 54.08315 eV 2 --> 2 A + e(109 -110) = 54.37323 eV 2 --> 2 A + e(111 -112) = 54.88538 eV 2 --> 2 A + e(113 -114) = 55.05537 eV 2 --> 2 A + e(115 -116) = 55.86111 eV 2 --> 2 A + e(117 -118) = 56.89702 eV 2 --> 2 A + e(119 -120) = 57.29066 eV 2 --> 2 A + e(121 -122) = 57.50316 eV 2 --> 2 A + e(123 -124) = 57.88759 eV 2 --> 2 A + e(125 -126) = 57.92156 eV 2 --> 2 A + e(127 -128) = 59.19311 eV 2 --> 2 A + e(129 -130) = 59.60598 eV 2 --> 2 A + e(131 -132) = 60.84535 eV 2 --> 2 A + e(133 -134) = 62.29931 eV 2 --> 2 A + e(135 -136) = 63.63850 eV 2 --> 2 A + e(137 -138) = 64.14511 eV 2 --> 2 A + e(139 -140) = 64.99076 eV 2 --> 2 A + e(141 -142) = 65.58630 eV 2 --> 2 A + e(143 -144) = 65.74553 eV 2 --> 2 A + e(145 -146) = 66.22508 eV 2 --> 2 A + e(147 -148) = 67.49216 eV 2 --> 2 A + e(149 -150) = 69.22435 eV 2 --> 2 A + e(151 -152) = 69.41624 eV 2 --> 2 A + e(153 -154) = 70.56759 eV 2 --> 2 A + e(155 -156) = 71.96761 eV 2 --> 2 A + e(157 -158) = 72.02023 eV 2 --> 2 A + e(159 -160) = 72.81286 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.33333, 0.16667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.27317 eV 2 --> 2 A + e( 3 - 4) = -3.33466 eV 2 --> 2 A + e( 5 - 6) = -1.97965 eV 2 --> 2 A + e( 7 - 8) = -0.90148 eV 2 --> 2 A + e( 9 - 10) = 1.66245 eV 2 --> 2 A + e( 11 - 12) = 2.68000 eV 2 --> 2 A + e( 13 - 14) = 3.93966 eV 2 --> 2 A + e( 15 - 16) = 5.59706 eV 2 --> 2 A + e( 17 - 18) = 6.46340 eV 2 --> 2 A + e( 19 - 20) = 6.84927 eV 2 --> 2 A + e( 21 - 22) = 7.59988 eV 2 --> 2 A + e( 23 - 24) = 8.12338 eV 2 --> 2 A + e( 25 - 26) = 8.39595 eV 2 --> 2 A + e( 27 - 28) = 8.61692 eV 2 --> 2 A + e( 29 - 30) = 10.68639 eV 2 --> 2 A + e( 31 - 32) = 11.84364 eV 2 --> 2 A + e( 33 - 34) = 19.59886 eV 2 --> 2 A + e( 35 - 36) = 19.84534 eV 2 --> 2 A + e( 37 - 38) = 20.30263 eV 2 --> 2 A + e( 39 - 40) = 20.62793 eV 2 --> 2 A + e( 41 - 42) = 21.99472 eV 2 --> 2 A + e( 43 - 44) = 22.09683 eV 2 --> 2 A + e( 45 - 46) = 24.22216 eV 2 --> 2 A + e( 47 - 48) = 24.60902 eV 2 --> 2 A + e( 49 - 50) = 25.45547 eV 2 --> 2 A + e( 51 - 52) = 25.46804 eV 2 --> 2 A + e( 53 - 54) = 25.76718 eV 2 --> 2 A + e( 55 - 56) = 26.11321 eV 2 --> 2 A + e( 57 - 58) = 26.55785 eV 2 --> 2 A + e( 59 - 60) = 27.58355 eV 2 --> 2 A + e( 61 - 62) = 27.59959 eV 2 --> 2 A + e( 63 - 64) = 27.65153 eV 2 --> 2 A + e( 65 - 66) = 32.32499 eV 2 --> 2 A + e( 67 - 68) = 33.36500 eV 2 --> 2 A + e( 69 - 70) = 34.26636 eV 2 --> 2 A + e( 71 - 72) = 34.53058 eV 2 --> 2 A + e( 73 - 74) = 34.60789 eV 2 --> 2 A + e( 75 - 76) = 36.08848 eV 2 --> 2 A + e( 77 - 78) = 36.73987 eV 2 --> 2 A + e( 79 - 80) = 37.25996 eV 2 --> 2 A + e( 81 - 82) = 37.52371 eV 2 --> 2 A + e( 83 - 84) = 39.59493 eV 2 --> 2 A + e( 85 - 86) = 40.14888 eV 2 --> 2 A + e( 87 - 88) = 41.20972 eV 2 --> 2 A + e( 89 - 90) = 41.81165 eV 2 --> 2 A + e( 91 - 92) = 44.16718 eV 2 --> 2 A + e( 93 - 94) = 44.40466 eV 2 --> 2 A + e( 95 - 96) = 45.24073 eV 2 --> 2 A + e( 97 - 98) = 49.62352 eV 2 --> 2 A + e( 99 -100) = 50.55881 eV 2 --> 2 A + e(101 -102) = 50.91146 eV 2 --> 2 A + e(103 -104) = 51.60647 eV 2 --> 2 A + e(105 -106) = 53.98197 eV 2 --> 2 A + e(107 -108) = 54.02797 eV 2 --> 2 A + e(109 -110) = 54.47126 eV 2 --> 2 A + e(111 -112) = 54.99173 eV 2 --> 2 A + e(113 -114) = 55.10675 eV 2 --> 2 A + e(115 -116) = 56.11371 eV 2 --> 2 A + e(117 -118) = 56.89810 eV 2 --> 2 A + e(119 -120) = 57.34946 eV 2 --> 2 A + e(121 -122) = 57.45127 eV 2 --> 2 A + e(123 -124) = 57.87356 eV 2 --> 2 A + e(125 -126) = 57.91257 eV 2 --> 2 A + e(127 -128) = 58.97730 eV 2 --> 2 A + e(129 -130) = 59.61167 eV 2 --> 2 A + e(131 -132) = 61.16253 eV 2 --> 2 A + e(133 -134) = 62.38019 eV 2 --> 2 A + e(135 -136) = 63.46727 eV 2 --> 2 A + e(137 -138) = 64.14358 eV 2 --> 2 A + e(139 -140) = 64.86077 eV 2 --> 2 A + e(141 -142) = 65.47308 eV 2 --> 2 A + e(143 -144) = 65.62185 eV 2 --> 2 A + e(145 -146) = 66.19042 eV 2 --> 2 A + e(147 -148) = 67.53927 eV 2 --> 2 A + e(149 -150) = 69.03931 eV 2 --> 2 A + e(151 -152) = 69.37330 eV 2 --> 2 A + e(153 -154) = 70.70361 eV 2 --> 2 A + e(155 -156) = 72.08475 eV 2 --> 2 A + e(157 -158) = 72.20051 eV 2 --> 2 A + e(159 -160) = 72.82352 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.32500, 0.17500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.29708 eV 2 --> 2 A + e( 3 - 4) = -3.21625 eV 2 --> 2 A + e( 5 - 6) = -2.00067 eV 2 --> 2 A + e( 7 - 8) = -0.99950 eV 2 --> 2 A + e( 9 - 10) = 1.71737 eV 2 --> 2 A + e( 11 - 12) = 2.66194 eV 2 --> 2 A + e( 13 - 14) = 3.79276 eV 2 --> 2 A + e( 15 - 16) = 5.69563 eV 2 --> 2 A + e( 17 - 18) = 6.50371 eV 2 --> 2 A + e( 19 - 20) = 6.83805 eV 2 --> 2 A + e( 21 - 22) = 7.52731 eV 2 --> 2 A + e( 23 - 24) = 8.18083 eV 2 --> 2 A + e( 25 - 26) = 8.41273 eV 2 --> 2 A + e( 27 - 28) = 8.58660 eV 2 --> 2 A + e( 29 - 30) = 10.81296 eV 2 --> 2 A + e( 31 - 32) = 11.85714 eV 2 --> 2 A + e( 33 - 34) = 19.57873 eV 2 --> 2 A + e( 35 - 36) = 19.79070 eV 2 --> 2 A + e( 37 - 38) = 20.16147 eV 2 --> 2 A + e( 39 - 40) = 20.68045 eV 2 --> 2 A + e( 41 - 42) = 21.92981 eV 2 --> 2 A + e( 43 - 44) = 21.98382 eV 2 --> 2 A + e( 45 - 46) = 24.26457 eV 2 --> 2 A + e( 47 - 48) = 24.68783 eV 2 --> 2 A + e( 49 - 50) = 25.50082 eV 2 --> 2 A + e( 51 - 52) = 25.56431 eV 2 --> 2 A + e( 53 - 54) = 25.70803 eV 2 --> 2 A + e( 55 - 56) = 26.11021 eV 2 --> 2 A + e( 57 - 58) = 26.57561 eV 2 --> 2 A + e( 59 - 60) = 27.52058 eV 2 --> 2 A + e( 61 - 62) = 27.56000 eV 2 --> 2 A + e( 63 - 64) = 27.66680 eV 2 --> 2 A + e( 65 - 66) = 32.48239 eV 2 --> 2 A + e( 67 - 68) = 33.43438 eV 2 --> 2 A + e( 69 - 70) = 34.24111 eV 2 --> 2 A + e( 71 - 72) = 34.55038 eV 2 --> 2 A + e( 73 - 74) = 34.63564 eV 2 --> 2 A + e( 75 - 76) = 36.18980 eV 2 --> 2 A + e( 77 - 78) = 36.78508 eV 2 --> 2 A + e( 79 - 80) = 37.16692 eV 2 --> 2 A + e( 81 - 82) = 37.51414 eV 2 --> 2 A + e( 83 - 84) = 39.70249 eV 2 --> 2 A + e( 85 - 86) = 39.91667 eV 2 --> 2 A + e( 87 - 88) = 41.20923 eV 2 --> 2 A + e( 89 - 90) = 41.85120 eV 2 --> 2 A + e( 91 - 92) = 44.12015 eV 2 --> 2 A + e( 93 - 94) = 44.37888 eV 2 --> 2 A + e( 95 - 96) = 45.15793 eV 2 --> 2 A + e( 97 - 98) = 49.54673 eV 2 --> 2 A + e( 99 -100) = 50.71727 eV 2 --> 2 A + e(101 -102) = 50.76941 eV 2 --> 2 A + e(103 -104) = 51.38433 eV 2 --> 2 A + e(105 -106) = 53.87414 eV 2 --> 2 A + e(107 -108) = 54.19040 eV 2 --> 2 A + e(109 -110) = 54.56780 eV 2 --> 2 A + e(111 -112) = 55.10363 eV 2 --> 2 A + e(113 -114) = 55.14788 eV 2 --> 2 A + e(115 -116) = 56.38724 eV 2 --> 2 A + e(117 -118) = 56.88320 eV 2 --> 2 A + e(119 -120) = 57.40308 eV 2 --> 2 A + e(121 -122) = 57.40822 eV 2 --> 2 A + e(123 -124) = 57.86531 eV 2 --> 2 A + e(125 -126) = 57.90361 eV 2 --> 2 A + e(127 -128) = 58.78187 eV 2 --> 2 A + e(129 -130) = 59.61287 eV 2 --> 2 A + e(131 -132) = 61.48781 eV 2 --> 2 A + e(133 -134) = 62.33505 eV 2 --> 2 A + e(135 -136) = 63.41872 eV 2 --> 2 A + e(137 -138) = 64.15618 eV 2 --> 2 A + e(139 -140) = 64.74485 eV 2 --> 2 A + e(141 -142) = 65.36469 eV 2 --> 2 A + e(143 -144) = 65.49277 eV 2 --> 2 A + e(145 -146) = 66.16630 eV 2 --> 2 A + e(147 -148) = 67.50143 eV 2 --> 2 A + e(149 -150) = 68.80791 eV 2 --> 2 A + e(151 -152) = 69.40652 eV 2 --> 2 A + e(153 -154) = 70.83239 eV 2 --> 2 A + e(155 -156) = 72.19326 eV 2 --> 2 A + e(157 -158) = 72.37353 eV 2 --> 2 A + e(159 -160) = 72.80956 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.31667, 0.18333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.31857 eV 2 --> 2 A + e( 3 - 4) = -3.09617 eV 2 --> 2 A + e( 5 - 6) = -2.01951 eV 2 --> 2 A + e( 7 - 8) = -1.10548 eV 2 --> 2 A + e( 9 - 10) = 1.78382 eV 2 --> 2 A + e( 11 - 12) = 2.64562 eV 2 --> 2 A + e( 13 - 14) = 3.64793 eV 2 --> 2 A + e( 15 - 16) = 5.79575 eV 2 --> 2 A + e( 17 - 18) = 6.53683 eV 2 --> 2 A + e( 19 - 20) = 6.82779 eV 2 --> 2 A + e( 21 - 22) = 7.44584 eV 2 --> 2 A + e( 23 - 24) = 8.23752 eV 2 --> 2 A + e( 25 - 26) = 8.42824 eV 2 --> 2 A + e( 27 - 28) = 8.56345 eV 2 --> 2 A + e( 29 - 30) = 10.93330 eV 2 --> 2 A + e( 31 - 32) = 11.86335 eV 2 --> 2 A + e( 33 - 34) = 19.56021 eV 2 --> 2 A + e( 35 - 36) = 19.74099 eV 2 --> 2 A + e( 37 - 38) = 20.03210 eV 2 --> 2 A + e( 39 - 40) = 20.73367 eV 2 --> 2 A + e( 41 - 42) = 21.86374 eV 2 --> 2 A + e( 43 - 44) = 21.87920 eV 2 --> 2 A + e( 45 - 46) = 24.31276 eV 2 --> 2 A + e( 47 - 48) = 24.74888 eV 2 --> 2 A + e( 49 - 50) = 25.56442 eV 2 --> 2 A + e( 51 - 52) = 25.62661 eV 2 --> 2 A + e( 53 - 54) = 25.66060 eV 2 --> 2 A + e( 55 - 56) = 26.12754 eV 2 --> 2 A + e( 57 - 58) = 26.58963 eV 2 --> 2 A + e( 59 - 60) = 27.43684 eV 2 --> 2 A + e( 61 - 62) = 27.46344 eV 2 --> 2 A + e( 63 - 64) = 27.74222 eV 2 --> 2 A + e( 65 - 66) = 32.63901 eV 2 --> 2 A + e( 67 - 68) = 33.49697 eV 2 --> 2 A + e( 69 - 70) = 34.21485 eV 2 --> 2 A + e( 71 - 72) = 34.48670 eV 2 --> 2 A + e( 73 - 74) = 34.75308 eV 2 --> 2 A + e( 75 - 76) = 36.29030 eV 2 --> 2 A + e( 77 - 78) = 36.82810 eV 2 --> 2 A + e( 79 - 80) = 37.06686 eV 2 --> 2 A + e( 81 - 82) = 37.49208 eV 2 --> 2 A + e( 83 - 84) = 39.70362 eV 2 --> 2 A + e( 85 - 86) = 39.82520 eV 2 --> 2 A + e( 87 - 88) = 41.20033 eV 2 --> 2 A + e( 89 - 90) = 41.86266 eV 2 --> 2 A + e( 91 - 92) = 44.09299 eV 2 --> 2 A + e( 93 - 94) = 44.36648 eV 2 --> 2 A + e( 95 - 96) = 45.07572 eV 2 --> 2 A + e( 97 - 98) = 49.48611 eV 2 --> 2 A + e( 99 -100) = 50.53417 eV 2 --> 2 A + e(101 -102) = 50.97954 eV 2 --> 2 A + e(103 -104) = 51.16561 eV 2 --> 2 A + e(105 -106) = 53.75941 eV 2 --> 2 A + e(107 -108) = 54.33557 eV 2 --> 2 A + e(109 -110) = 54.66019 eV 2 --> 2 A + e(111 -112) = 55.17729 eV 2 --> 2 A + e(113 -114) = 55.21754 eV 2 --> 2 A + e(115 -116) = 56.67645 eV 2 --> 2 A + e(117 -118) = 56.85095 eV 2 --> 2 A + e(119 -120) = 57.35246 eV 2 --> 2 A + e(121 -122) = 57.46642 eV 2 --> 2 A + e(123 -124) = 57.86238 eV 2 --> 2 A + e(125 -126) = 57.89379 eV 2 --> 2 A + e(127 -128) = 58.60955 eV 2 --> 2 A + e(129 -130) = 59.60802 eV 2 --> 2 A + e(131 -132) = 61.81976 eV 2 --> 2 A + e(133 -134) = 62.15208 eV 2 --> 2 A + e(135 -136) = 63.50893 eV 2 --> 2 A + e(137 -138) = 64.17887 eV 2 --> 2 A + e(139 -140) = 64.64515 eV 2 --> 2 A + e(141 -142) = 65.26038 eV 2 --> 2 A + e(143 -144) = 65.36228 eV 2 --> 2 A + e(145 -146) = 66.14872 eV 2 --> 2 A + e(147 -148) = 67.37341 eV 2 --> 2 A + e(149 -150) = 68.54056 eV 2 --> 2 A + e(151 -152) = 69.51827 eV 2 --> 2 A + e(153 -154) = 70.95161 eV 2 --> 2 A + e(155 -156) = 72.29143 eV 2 --> 2 A + e(157 -158) = 72.53765 eV 2 --> 2 A + e(159 -160) = 72.78266 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.30833, 0.19167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.33746 eV 2 --> 2 A + e( 3 - 4) = -2.97460 eV 2 --> 2 A + e( 5 - 6) = -2.03615 eV 2 --> 2 A + e( 7 - 8) = -1.21784 eV 2 --> 2 A + e( 9 - 10) = 1.86003 eV 2 --> 2 A + e( 11 - 12) = 2.63112 eV 2 --> 2 A + e( 13 - 14) = 3.50530 eV 2 --> 2 A + e( 15 - 16) = 5.89712 eV 2 --> 2 A + e( 17 - 18) = 6.56387 eV 2 --> 2 A + e( 19 - 20) = 6.81870 eV 2 --> 2 A + e( 21 - 22) = 7.35699 eV 2 --> 2 A + e( 23 - 24) = 8.29220 eV 2 --> 2 A + e( 25 - 26) = 8.44213 eV 2 --> 2 A + e( 27 - 28) = 8.54662 eV 2 --> 2 A + e( 29 - 30) = 11.04763 eV 2 --> 2 A + e( 31 - 32) = 11.86286 eV 2 --> 2 A + e( 33 - 34) = 19.54378 eV 2 --> 2 A + e( 35 - 36) = 19.69600 eV 2 --> 2 A + e( 37 - 38) = 19.91547 eV 2 --> 2 A + e( 39 - 40) = 20.78977 eV 2 --> 2 A + e( 41 - 42) = 21.77503 eV 2 --> 2 A + e( 43 - 44) = 21.80836 eV 2 --> 2 A + e( 45 - 46) = 24.36644 eV 2 --> 2 A + e( 47 - 48) = 24.79374 eV 2 --> 2 A + e( 49 - 50) = 25.53473 eV 2 --> 2 A + e( 51 - 52) = 25.64479 eV 2 --> 2 A + e( 53 - 54) = 25.75595 eV 2 --> 2 A + e( 55 - 56) = 26.15362 eV 2 --> 2 A + e( 57 - 58) = 26.59992 eV 2 --> 2 A + e( 59 - 60) = 27.34894 eV 2 --> 2 A + e( 61 - 62) = 27.36364 eV 2 --> 2 A + e( 63 - 64) = 27.80948 eV 2 --> 2 A + e( 65 - 66) = 32.79358 eV 2 --> 2 A + e( 67 - 68) = 33.55441 eV 2 --> 2 A + e( 69 - 70) = 34.19026 eV 2 --> 2 A + e( 71 - 72) = 34.41613 eV 2 --> 2 A + e( 73 - 74) = 34.88082 eV 2 --> 2 A + e( 75 - 76) = 36.38897 eV 2 --> 2 A + e( 77 - 78) = 36.86928 eV 2 --> 2 A + e( 79 - 80) = 36.95915 eV 2 --> 2 A + e( 81 - 82) = 37.45900 eV 2 --> 2 A + e( 83 - 84) = 39.51201 eV 2 --> 2 A + e( 85 - 86) = 39.96047 eV 2 --> 2 A + e( 87 - 88) = 41.18481 eV 2 --> 2 A + e( 89 - 90) = 41.84449 eV 2 --> 2 A + e( 91 - 92) = 44.08661 eV 2 --> 2 A + e( 93 - 94) = 44.36549 eV 2 --> 2 A + e( 95 - 96) = 44.99432 eV 2 --> 2 A + e( 97 - 98) = 49.44411 eV 2 --> 2 A + e( 99 -100) = 50.36474 eV 2 --> 2 A + e(101 -102) = 50.95186 eV 2 --> 2 A + e(103 -104) = 51.18878 eV 2 --> 2 A + e(105 -106) = 53.63807 eV 2 --> 2 A + e(107 -108) = 54.46529 eV 2 --> 2 A + e(109 -110) = 54.74637 eV 2 --> 2 A + e(111 -112) = 55.19609 eV 2 --> 2 A + e(113 -114) = 55.33628 eV 2 --> 2 A + e(115 -116) = 56.80628 eV 2 --> 2 A + e(117 -118) = 56.97362 eV 2 --> 2 A + e(119 -120) = 57.30019 eV 2 --> 2 A + e(121 -122) = 57.52350 eV 2 --> 2 A + e(123 -124) = 57.86904 eV 2 --> 2 A + e(125 -126) = 57.88145 eV 2 --> 2 A + e(127 -128) = 58.46310 eV 2 --> 2 A + e(129 -130) = 59.59900 eV 2 --> 2 A + e(131 -132) = 61.88520 eV 2 --> 2 A + e(133 -134) = 62.15776 eV 2 --> 2 A + e(135 -136) = 63.68453 eV 2 --> 2 A + e(137 -138) = 64.20950 eV 2 --> 2 A + e(139 -140) = 64.56343 eV 2 --> 2 A + e(141 -142) = 65.16032 eV 2 --> 2 A + e(143 -144) = 65.23349 eV 2 --> 2 A + e(145 -146) = 66.13555 eV 2 --> 2 A + e(147 -148) = 67.17407 eV 2 --> 2 A + e(149 -150) = 68.24756 eV 2 --> 2 A + e(151 -152) = 69.69211 eV 2 --> 2 A + e(153 -154) = 71.06012 eV 2 --> 2 A + e(155 -156) = 72.38195 eV 2 --> 2 A + e(157 -158) = 72.69151 eV 2 --> 2 A + e(159 -160) = 72.72079 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.30000, 0.20000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.35370 eV 2 --> 2 A + e( 3 - 4) = -2.85150 eV 2 --> 2 A + e( 5 - 6) = -2.05059 eV 2 --> 2 A + e( 7 - 8) = -1.33530 eV 2 --> 2 A + e( 9 - 10) = 1.94485 eV 2 --> 2 A + e( 11 - 12) = 2.61847 eV 2 --> 2 A + e( 13 - 14) = 3.36505 eV 2 --> 2 A + e( 15 - 16) = 6.00014 eV 2 --> 2 A + e( 17 - 18) = 6.58533 eV 2 --> 2 A + e( 19 - 20) = 6.81083 eV 2 --> 2 A + e( 21 - 22) = 7.26255 eV 2 --> 2 A + e( 23 - 24) = 8.34343 eV 2 --> 2 A + e( 25 - 26) = 8.45459 eV 2 --> 2 A + e( 27 - 28) = 8.53457 eV 2 --> 2 A + e( 29 - 30) = 11.15542 eV 2 --> 2 A + e( 31 - 32) = 11.85515 eV 2 --> 2 A + e( 33 - 34) = 19.52998 eV 2 --> 2 A + e( 35 - 36) = 19.65609 eV 2 --> 2 A + e( 37 - 38) = 19.81266 eV 2 --> 2 A + e( 39 - 40) = 20.84767 eV 2 --> 2 A + e( 41 - 42) = 21.68320 eV 2 --> 2 A + e( 43 - 44) = 21.75210 eV 2 --> 2 A + e( 45 - 46) = 24.42554 eV 2 --> 2 A + e( 47 - 48) = 24.82472 eV 2 --> 2 A + e( 49 - 50) = 25.43852 eV 2 --> 2 A + e( 51 - 52) = 25.73838 eV 2 --> 2 A + e( 53 - 54) = 25.85006 eV 2 --> 2 A + e( 55 - 56) = 26.18208 eV 2 --> 2 A + e( 57 - 58) = 26.60900 eV 2 --> 2 A + e( 59 - 60) = 27.25858 eV 2 --> 2 A + e( 61 - 62) = 27.26089 eV 2 --> 2 A + e( 63 - 64) = 27.86870 eV 2 --> 2 A + e( 65 - 66) = 32.94507 eV 2 --> 2 A + e( 67 - 68) = 33.60425 eV 2 --> 2 A + e( 69 - 70) = 34.16853 eV 2 --> 2 A + e( 71 - 72) = 34.34000 eV 2 --> 2 A + e( 73 - 74) = 35.01754 eV 2 --> 2 A + e( 75 - 76) = 36.48677 eV 2 --> 2 A + e( 77 - 78) = 36.84233 eV 2 --> 2 A + e( 79 - 80) = 36.90717 eV 2 --> 2 A + e( 81 - 82) = 37.41631 eV 2 --> 2 A + e( 83 - 84) = 39.34349 eV 2 --> 2 A + e( 85 - 86) = 40.10622 eV 2 --> 2 A + e( 87 - 88) = 41.16503 eV 2 --> 2 A + e( 89 - 90) = 41.79725 eV 2 --> 2 A + e( 91 - 92) = 44.10040 eV 2 --> 2 A + e( 93 - 94) = 44.37329 eV 2 --> 2 A + e( 95 - 96) = 44.91368 eV 2 --> 2 A + e( 97 - 98) = 49.42243 eV 2 --> 2 A + e( 99 -100) = 50.21149 eV 2 --> 2 A + e(101 -102) = 50.74501 eV 2 --> 2 A + e(103 -104) = 51.39651 eV 2 --> 2 A + e(105 -106) = 53.50942 eV 2 --> 2 A + e(107 -108) = 54.58138 eV 2 --> 2 A + e(109 -110) = 54.82445 eV 2 --> 2 A + e(111 -112) = 55.20447 eV 2 --> 2 A + e(113 -114) = 55.45826 eV 2 --> 2 A + e(115 -116) = 56.74936 eV 2 --> 2 A + e(117 -118) = 57.24451 eV 2 --> 2 A + e(119 -120) = 57.26412 eV 2 --> 2 A + e(121 -122) = 57.57852 eV 2 --> 2 A + e(123 -124) = 57.86760 eV 2 --> 2 A + e(125 -126) = 57.89846 eV 2 --> 2 A + e(127 -128) = 58.34416 eV 2 --> 2 A + e(129 -130) = 59.58533 eV 2 --> 2 A + e(131 -132) = 61.57774 eV 2 --> 2 A + e(133 -134) = 62.50080 eV 2 --> 2 A + e(135 -136) = 63.90163 eV 2 --> 2 A + e(137 -138) = 64.24766 eV 2 --> 2 A + e(139 -140) = 64.50070 eV 2 --> 2 A + e(141 -142) = 65.06443 eV 2 --> 2 A + e(143 -144) = 65.10940 eV 2 --> 2 A + e(145 -146) = 66.12542 eV 2 --> 2 A + e(147 -148) = 66.92745 eV 2 --> 2 A + e(149 -150) = 67.93735 eV 2 --> 2 A + e(151 -152) = 69.90741 eV 2 --> 2 A + e(153 -154) = 71.15666 eV 2 --> 2 A + e(155 -156) = 72.46397 eV 2 --> 2 A + e(157 -158) = 72.61600 eV 2 --> 2 A + e(159 -160) = 72.83350 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.29167, 0.20833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.36771 eV 2 --> 2 A + e( 3 - 4) = -2.72712 eV 2 --> 2 A + e( 5 - 6) = -2.06288 eV 2 --> 2 A + e( 7 - 8) = -1.45656 eV 2 --> 2 A + e( 9 - 10) = 2.03716 eV 2 --> 2 A + e( 11 - 12) = 2.60771 eV 2 --> 2 A + e( 13 - 14) = 3.22744 eV 2 --> 2 A + e( 15 - 16) = 6.10461 eV 2 --> 2 A + e( 17 - 18) = 6.60246 eV 2 --> 2 A + e( 19 - 20) = 6.80400 eV 2 --> 2 A + e( 21 - 22) = 7.16390 eV 2 --> 2 A + e( 23 - 24) = 8.38826 eV 2 --> 2 A + e( 25 - 26) = 8.46584 eV 2 --> 2 A + e( 27 - 28) = 8.52537 eV 2 --> 2 A + e( 29 - 30) = 11.25618 eV 2 --> 2 A + e( 31 - 32) = 11.83972 eV 2 --> 2 A + e( 33 - 34) = 19.51905 eV 2 --> 2 A + e( 35 - 36) = 19.62116 eV 2 --> 2 A + e( 37 - 38) = 19.72392 eV 2 --> 2 A + e( 39 - 40) = 20.90658 eV 2 --> 2 A + e( 41 - 42) = 21.59607 eV 2 --> 2 A + e( 43 - 44) = 21.70070 eV 2 --> 2 A + e( 45 - 46) = 24.48966 eV 2 --> 2 A + e( 47 - 48) = 24.84551 eV 2 --> 2 A + e( 49 - 50) = 25.34114 eV 2 --> 2 A + e( 51 - 52) = 25.84054 eV 2 --> 2 A + e( 53 - 54) = 25.94123 eV 2 --> 2 A + e( 55 - 56) = 26.20975 eV 2 --> 2 A + e( 57 - 58) = 26.61869 eV 2 --> 2 A + e( 59 - 60) = 27.15615 eV 2 --> 2 A + e( 61 - 62) = 27.16804 eV 2 --> 2 A + e( 63 - 64) = 27.91803 eV 2 --> 2 A + e( 65 - 66) = 33.09287 eV 2 --> 2 A + e( 67 - 68) = 33.64770 eV 2 --> 2 A + e( 69 - 70) = 34.14858 eV 2 --> 2 A + e( 71 - 72) = 34.25727 eV 2 --> 2 A + e( 73 - 74) = 35.16186 eV 2 --> 2 A + e( 75 - 76) = 36.58275 eV 2 --> 2 A + e( 77 - 78) = 36.71535 eV 2 --> 2 A + e( 79 - 80) = 36.94109 eV 2 --> 2 A + e( 81 - 82) = 37.36564 eV 2 --> 2 A + e( 83 - 84) = 39.19930 eV 2 --> 2 A + e( 85 - 86) = 40.26015 eV 2 --> 2 A + e( 87 - 88) = 41.14264 eV 2 --> 2 A + e( 89 - 90) = 41.72263 eV 2 --> 2 A + e( 91 - 92) = 44.13191 eV 2 --> 2 A + e( 93 - 94) = 44.38670 eV 2 --> 2 A + e( 95 - 96) = 44.83377 eV 2 --> 2 A + e( 97 - 98) = 49.42218 eV 2 --> 2 A + e( 99 -100) = 50.07662 eV 2 --> 2 A + e(101 -102) = 50.54706 eV 2 --> 2 A + e(103 -104) = 51.60203 eV 2 --> 2 A + e(105 -106) = 53.37290 eV 2 --> 2 A + e(107 -108) = 54.68531 eV 2 --> 2 A + e(109 -110) = 54.89282 eV 2 --> 2 A + e(111 -112) = 55.20297 eV 2 --> 2 A + e(113 -114) = 55.58022 eV 2 --> 2 A + e(115 -116) = 56.68194 eV 2 --> 2 A + e(117 -118) = 57.18191 eV 2 --> 2 A + e(119 -120) = 57.50880 eV 2 --> 2 A + e(121 -122) = 57.63005 eV 2 --> 2 A + e(123 -124) = 57.85253 eV 2 --> 2 A + e(125 -126) = 57.98614 eV 2 --> 2 A + e(127 -128) = 58.25195 eV 2 --> 2 A + e(129 -130) = 59.56836 eV 2 --> 2 A + e(131 -132) = 61.24976 eV 2 --> 2 A + e(133 -134) = 62.84744 eV 2 --> 2 A + e(135 -136) = 64.13454 eV 2 --> 2 A + e(137 -138) = 64.29521 eV 2 --> 2 A + e(139 -140) = 64.45770 eV 2 --> 2 A + e(141 -142) = 64.97256 eV 2 --> 2 A + e(143 -144) = 64.99002 eV 2 --> 2 A + e(145 -146) = 66.11757 eV 2 --> 2 A + e(147 -148) = 66.65467 eV 2 --> 2 A + e(149 -150) = 67.61689 eV 2 --> 2 A + e(151 -152) = 70.14880 eV 2 --> 2 A + e(153 -154) = 71.24038 eV 2 --> 2 A + e(155 -156) = 72.47696 eV 2 --> 2 A + e(157 -158) = 72.53573 eV 2 --> 2 A + e(159 -160) = 72.84498 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.28333, 0.21667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.37899 eV 2 --> 2 A + e( 3 - 4) = -2.60148 eV 2 --> 2 A + e( 5 - 6) = -2.07278 eV 2 --> 2 A + e( 7 - 8) = -1.58065 eV 2 --> 2 A + e( 9 - 10) = 2.13603 eV 2 --> 2 A + e( 11 - 12) = 2.59921 eV 2 --> 2 A + e( 13 - 14) = 3.09236 eV 2 --> 2 A + e( 15 - 16) = 6.20973 eV 2 --> 2 A + e( 17 - 18) = 6.61605 eV 2 --> 2 A + e( 19 - 20) = 6.79860 eV 2 --> 2 A + e( 21 - 22) = 7.06186 eV 2 --> 2 A + e( 23 - 24) = 8.42771 eV 2 --> 2 A + e( 25 - 26) = 8.47481 eV 2 --> 2 A + e( 27 - 28) = 8.51902 eV 2 --> 2 A + e( 29 - 30) = 11.34986 eV 2 --> 2 A + e( 31 - 32) = 11.81695 eV 2 --> 2 A + e( 33 - 34) = 19.51125 eV 2 --> 2 A + e( 35 - 36) = 19.59110 eV 2 --> 2 A + e( 37 - 38) = 19.65052 eV 2 --> 2 A + e( 39 - 40) = 20.96761 eV 2 --> 2 A + e( 41 - 42) = 21.51507 eV 2 --> 2 A + e( 43 - 44) = 21.65678 eV 2 --> 2 A + e( 45 - 46) = 24.55861 eV 2 --> 2 A + e( 47 - 48) = 24.85961 eV 2 --> 2 A + e( 49 - 50) = 25.24442 eV 2 --> 2 A + e( 51 - 52) = 25.94691 eV 2 --> 2 A + e( 53 - 54) = 26.02750 eV 2 --> 2 A + e( 55 - 56) = 26.23429 eV 2 --> 2 A + e( 57 - 58) = 26.62873 eV 2 --> 2 A + e( 59 - 60) = 27.05373 eV 2 --> 2 A + e( 61 - 62) = 27.07599 eV 2 --> 2 A + e( 63 - 64) = 27.95967 eV 2 --> 2 A + e( 65 - 66) = 33.23430 eV 2 --> 2 A + e( 67 - 68) = 33.68424 eV 2 --> 2 A + e( 69 - 70) = 34.13281 eV 2 --> 2 A + e( 71 - 72) = 34.16845 eV 2 --> 2 A + e( 73 - 74) = 35.31325 eV 2 --> 2 A + e( 75 - 76) = 36.57893 eV 2 --> 2 A + e( 77 - 78) = 36.67665 eV 2 --> 2 A + e( 79 - 80) = 36.97213 eV 2 --> 2 A + e( 81 - 82) = 37.30896 eV 2 --> 2 A + e( 83 - 84) = 39.08166 eV 2 --> 2 A + e( 85 - 86) = 40.41977 eV 2 --> 2 A + e( 87 - 88) = 41.12079 eV 2 --> 2 A + e( 89 - 90) = 41.62460 eV 2 --> 2 A + e( 91 - 92) = 44.17795 eV 2 --> 2 A + e( 93 - 94) = 44.40317 eV 2 --> 2 A + e( 95 - 96) = 44.75463 eV 2 --> 2 A + e( 97 - 98) = 49.44413 eV 2 --> 2 A + e( 99 -100) = 49.96289 eV 2 --> 2 A + e(101 -102) = 50.35944 eV 2 --> 2 A + e(103 -104) = 51.80468 eV 2 --> 2 A + e(105 -106) = 53.22837 eV 2 --> 2 A + e(107 -108) = 54.77846 eV 2 --> 2 A + e(109 -110) = 54.95069 eV 2 --> 2 A + e(111 -112) = 55.19180 eV 2 --> 2 A + e(113 -114) = 55.70519 eV 2 --> 2 A + e(115 -116) = 56.60491 eV 2 --> 2 A + e(117 -118) = 57.12200 eV 2 --> 2 A + e(119 -120) = 57.64864 eV 2 --> 2 A + e(121 -122) = 57.67671 eV 2 --> 2 A + e(123 -124) = 57.83626 eV 2 --> 2 A + e(125 -126) = 58.18464 eV 2 --> 2 A + e(127 -128) = 58.18906 eV 2 --> 2 A + e(129 -130) = 59.55068 eV 2 --> 2 A + e(131 -132) = 60.90866 eV 2 --> 2 A + e(133 -134) = 63.19577 eV 2 --> 2 A + e(135 -136) = 64.31641 eV 2 --> 2 A + e(137 -138) = 64.40045 eV 2 --> 2 A + e(139 -140) = 64.43456 eV 2 --> 2 A + e(141 -142) = 64.87935 eV 2 --> 2 A + e(143 -144) = 64.88487 eV 2 --> 2 A + e(145 -146) = 66.11189 eV 2 --> 2 A + e(147 -148) = 66.37493 eV 2 --> 2 A + e(149 -150) = 67.29195 eV 2 --> 2 A + e(151 -152) = 70.40364 eV 2 --> 2 A + e(153 -154) = 71.31212 eV 2 --> 2 A + e(155 -156) = 72.30940 eV 2 --> 2 A + e(157 -158) = 72.59981 eV 2 --> 2 A + e(159 -160) = 72.84026 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.27500, 0.22500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.38789 eV 2 --> 2 A + e( 3 - 4) = -2.47480 eV 2 --> 2 A + e( 5 - 6) = -2.08057 eV 2 --> 2 A + e( 7 - 8) = -1.70674 eV 2 --> 2 A + e( 9 - 10) = 2.24070 eV 2 --> 2 A + e( 11 - 12) = 2.59231 eV 2 --> 2 A + e( 13 - 14) = 2.96012 eV 2 --> 2 A + e( 15 - 16) = 6.31598 eV 2 --> 2 A + e( 17 - 18) = 6.62575 eV 2 --> 2 A + e( 19 - 20) = 6.79423 eV 2 --> 2 A + e( 21 - 22) = 6.95753 eV 2 --> 2 A + e( 23 - 24) = 8.45927 eV 2 --> 2 A + e( 25 - 26) = 8.48313 eV 2 --> 2 A + e( 27 - 28) = 8.51405 eV 2 --> 2 A + e( 29 - 30) = 11.43589 eV 2 --> 2 A + e( 31 - 32) = 11.78621 eV 2 --> 2 A + e( 33 - 34) = 19.50688 eV 2 --> 2 A + e( 35 - 36) = 19.56586 eV 2 --> 2 A + e( 37 - 38) = 19.59257 eV 2 --> 2 A + e( 39 - 40) = 21.02986 eV 2 --> 2 A + e( 41 - 42) = 21.43805 eV 2 --> 2 A + e( 43 - 44) = 21.62042 eV 2 --> 2 A + e( 45 - 46) = 24.63206 eV 2 --> 2 A + e( 47 - 48) = 24.86817 eV 2 --> 2 A + e( 49 - 50) = 25.14945 eV 2 --> 2 A + e( 51 - 52) = 26.05212 eV 2 --> 2 A + e( 53 - 54) = 26.10581 eV 2 --> 2 A + e( 55 - 56) = 26.25365 eV 2 --> 2 A + e( 57 - 58) = 26.64339 eV 2 --> 2 A + e( 59 - 60) = 26.95154 eV 2 --> 2 A + e( 61 - 62) = 26.98654 eV 2 --> 2 A + e( 63 - 64) = 27.99104 eV 2 --> 2 A + e( 65 - 66) = 33.37291 eV 2 --> 2 A + e( 67 - 68) = 33.71275 eV 2 --> 2 A + e( 69 - 70) = 34.07320 eV 2 --> 2 A + e( 71 - 72) = 34.11956 eV 2 --> 2 A + e( 73 - 74) = 35.47009 eV 2 --> 2 A + e( 75 - 76) = 36.43333 eV 2 --> 2 A + e( 77 - 78) = 36.76817 eV 2 --> 2 A + e( 79 - 80) = 36.99571 eV 2 --> 2 A + e( 81 - 82) = 37.24672 eV 2 --> 2 A + e( 83 - 84) = 38.98968 eV 2 --> 2 A + e( 85 - 86) = 40.58330 eV 2 --> 2 A + e( 87 - 88) = 41.10133 eV 2 --> 2 A + e( 89 - 90) = 41.50679 eV 2 --> 2 A + e( 91 - 92) = 44.23501 eV 2 --> 2 A + e( 93 - 94) = 44.41932 eV 2 --> 2 A + e( 95 - 96) = 44.67607 eV 2 --> 2 A + e( 97 - 98) = 49.48839 eV 2 --> 2 A + e( 99 -100) = 49.87164 eV 2 --> 2 A + e(101 -102) = 50.18424 eV 2 --> 2 A + e(103 -104) = 52.00357 eV 2 --> 2 A + e(105 -106) = 53.07559 eV 2 --> 2 A + e(107 -108) = 54.86162 eV 2 --> 2 A + e(109 -110) = 54.99655 eV 2 --> 2 A + e(111 -112) = 55.17169 eV 2 --> 2 A + e(113 -114) = 55.82985 eV 2 --> 2 A + e(115 -116) = 56.51684 eV 2 --> 2 A + e(117 -118) = 57.06762 eV 2 --> 2 A + e(119 -120) = 57.70655 eV 2 --> 2 A + e(121 -122) = 57.71593 eV 2 --> 2 A + e(123 -124) = 57.81985 eV 2 --> 2 A + e(125 -126) = 58.13764 eV 2 --> 2 A + e(127 -128) = 58.48225 eV 2 --> 2 A + e(129 -130) = 59.53319 eV 2 --> 2 A + e(131 -132) = 60.56173 eV 2 --> 2 A + e(133 -134) = 63.54279 eV 2 --> 2 A + e(135 -136) = 64.38341 eV 2 --> 2 A + e(137 -138) = 64.43056 eV 2 --> 2 A + e(139 -140) = 64.60087 eV 2 --> 2 A + e(141 -142) = 64.77779 eV 2 --> 2 A + e(143 -144) = 64.80123 eV 2 --> 2 A + e(145 -146) = 66.10739 eV 2 --> 2 A + e(147 -148) = 66.11865 eV 2 --> 2 A + e(149 -150) = 66.96837 eV 2 --> 2 A + e(151 -152) = 70.66531 eV 2 --> 2 A + e(153 -154) = 71.36719 eV 2 --> 2 A + e(155 -156) = 72.11846 eV 2 --> 2 A + e(157 -158) = 72.65490 eV 2 --> 2 A + e(159 -160) = 72.83110 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.26667, 0.23333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.39419 eV 2 --> 2 A + e( 3 - 4) = -2.34728 eV 2 --> 2 A + e( 5 - 6) = -2.08615 eV 2 --> 2 A + e( 7 - 8) = -1.83420 eV 2 --> 2 A + e( 9 - 10) = 2.34998 eV 2 --> 2 A + e( 11 - 12) = 2.58724 eV 2 --> 2 A + e( 13 - 14) = 2.83092 eV 2 --> 2 A + e( 15 - 16) = 6.42273 eV 2 --> 2 A + e( 17 - 18) = 6.63236 eV 2 --> 2 A + e( 19 - 20) = 6.79110 eV 2 --> 2 A + e( 21 - 22) = 6.85162 eV 2 --> 2 A + e( 23 - 24) = 8.48223 eV 2 --> 2 A + e( 25 - 26) = 8.49000 eV 2 --> 2 A + e( 27 - 28) = 8.50976 eV 2 --> 2 A + e( 29 - 30) = 11.51432 eV 2 --> 2 A + e( 31 - 32) = 11.74773 eV 2 --> 2 A + e( 33 - 34) = 19.50619 eV 2 --> 2 A + e( 35 - 36) = 19.54483 eV 2 --> 2 A + e( 37 - 38) = 19.55079 eV 2 --> 2 A + e( 39 - 40) = 21.09354 eV 2 --> 2 A + e( 41 - 42) = 21.36461 eV 2 --> 2 A + e( 43 - 44) = 21.59372 eV 2 --> 2 A + e( 45 - 46) = 24.70970 eV 2 --> 2 A + e( 47 - 48) = 24.87323 eV 2 --> 2 A + e( 49 - 50) = 25.05558 eV 2 --> 2 A + e( 51 - 52) = 26.14867 eV 2 --> 2 A + e( 53 - 54) = 26.17206 eV 2 --> 2 A + e( 55 - 56) = 26.26517 eV 2 --> 2 A + e( 57 - 58) = 26.66683 eV 2 --> 2 A + e( 59 - 60) = 26.85715 eV 2 --> 2 A + e( 61 - 62) = 26.90025 eV 2 --> 2 A + e( 63 - 64) = 28.01408 eV 2 --> 2 A + e( 65 - 66) = 33.50136 eV 2 --> 2 A + e( 67 - 68) = 33.73283 eV 2 --> 2 A + e( 69 - 70) = 33.97151 eV 2 --> 2 A + e( 71 - 72) = 34.11021 eV 2 --> 2 A + e( 73 - 74) = 35.63112 eV 2 --> 2 A + e( 75 - 76) = 36.28017 eV 2 --> 2 A + e( 77 - 78) = 36.85701 eV 2 --> 2 A + e( 79 - 80) = 37.01296 eV 2 --> 2 A + e( 81 - 82) = 37.17664 eV 2 --> 2 A + e( 83 - 84) = 38.92468 eV 2 --> 2 A + e( 85 - 86) = 40.74778 eV 2 --> 2 A + e( 87 - 88) = 41.08565 eV 2 --> 2 A + e( 89 - 90) = 41.37313 eV 2 --> 2 A + e( 91 - 92) = 44.29996 eV 2 --> 2 A + e( 93 - 94) = 44.43252 eV 2 --> 2 A + e( 95 - 96) = 44.59729 eV 2 --> 2 A + e( 97 - 98) = 49.55474 eV 2 --> 2 A + e( 99 -100) = 49.80499 eV 2 --> 2 A + e(101 -102) = 50.02317 eV 2 --> 2 A + e(103 -104) = 52.19799 eV 2 --> 2 A + e(105 -106) = 52.91469 eV 2 --> 2 A + e(107 -108) = 54.93536 eV 2 --> 2 A + e(109 -110) = 55.02960 eV 2 --> 2 A + e(111 -112) = 55.14189 eV 2 --> 2 A + e(113 -114) = 55.95421 eV 2 --> 2 A + e(115 -116) = 56.41863 eV 2 --> 2 A + e(117 -118) = 57.02536 eV 2 --> 2 A + e(119 -120) = 57.73500 eV 2 --> 2 A + e(121 -122) = 57.74564 eV 2 --> 2 A + e(123 -124) = 57.80289 eV 2 --> 2 A + e(125 -126) = 58.10764 eV 2 --> 2 A + e(127 -128) = 58.81156 eV 2 --> 2 A + e(129 -130) = 59.51831 eV 2 --> 2 A + e(131 -132) = 60.21052 eV 2 --> 2 A + e(133 -134) = 63.88350 eV 2 --> 2 A + e(135 -136) = 64.44320 eV 2 --> 2 A + e(137 -138) = 64.44401 eV 2 --> 2 A + e(139 -140) = 64.68776 eV 2 --> 2 A + e(141 -142) = 64.72162 eV 2 --> 2 A + e(143 -144) = 64.73051 eV 2 --> 2 A + e(145 -146) = 65.94418 eV 2 --> 2 A + e(147 -148) = 66.10427 eV 2 --> 2 A + e(149 -150) = 66.65307 eV 2 --> 2 A + e(151 -152) = 70.92763 eV 2 --> 2 A + e(153 -154) = 71.40691 eV 2 --> 2 A + e(155 -156) = 71.90749 eV 2 --> 2 A + e(157 -158) = 72.70181 eV 2 --> 2 A + e(159 -160) = 72.81727 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.25833, 0.24167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.39798 eV 2 --> 2 A + e( 3 - 4) = -2.21913 eV 2 --> 2 A + e( 5 - 6) = -2.08950 eV 2 --> 2 A + e( 7 - 8) = -1.96242 eV 2 --> 2 A + e( 9 - 10) = 2.46438 eV 2 --> 2 A + e( 11 - 12) = 2.58440 eV 2 --> 2 A + e( 13 - 14) = 2.70512 eV 2 --> 2 A + e( 15 - 16) = 6.53009 eV 2 --> 2 A + e( 17 - 18) = 6.63643 eV 2 --> 2 A + e( 19 - 20) = 6.74490 eV 2 --> 2 A + e( 21 - 22) = 6.78944 eV 2 --> 2 A + e( 23 - 24) = 8.49600 eV 2 --> 2 A + e( 25 - 26) = 8.49637 eV 2 --> 2 A + e( 27 - 28) = 8.50559 eV 2 --> 2 A + e( 29 - 30) = 11.58503 eV 2 --> 2 A + e( 31 - 32) = 11.70126 eV 2 --> 2 A + e( 33 - 34) = 19.50981 eV 2 --> 2 A + e( 35 - 36) = 19.52598 eV 2 --> 2 A + e( 37 - 38) = 19.52873 eV 2 --> 2 A + e( 39 - 40) = 21.15865 eV 2 --> 2 A + e( 41 - 42) = 21.29401 eV 2 --> 2 A + e( 43 - 44) = 21.57738 eV 2 --> 2 A + e( 45 - 46) = 24.79130 eV 2 --> 2 A + e( 47 - 48) = 24.87603 eV 2 --> 2 A + e( 49 - 50) = 24.96433 eV 2 --> 2 A + e( 51 - 52) = 26.22216 eV 2 --> 2 A + e( 53 - 54) = 26.22353 eV 2 --> 2 A + e( 55 - 56) = 26.26643 eV 2 --> 2 A + e( 57 - 58) = 26.70345 eV 2 --> 2 A + e( 59 - 60) = 26.78476 eV 2 --> 2 A + e( 61 - 62) = 26.82230 eV 2 --> 2 A + e( 63 - 64) = 28.02959 eV 2 --> 2 A + e( 65 - 66) = 33.62819 eV 2 --> 2 A + e( 67 - 68) = 33.74546 eV 2 --> 2 A + e( 69 - 70) = 33.86363 eV 2 --> 2 A + e( 71 - 72) = 34.10457 eV 2 --> 2 A + e( 73 - 74) = 35.79461 eV 2 --> 2 A + e( 75 - 76) = 36.12125 eV 2 --> 2 A + e( 77 - 78) = 36.94427 eV 2 --> 2 A + e( 79 - 80) = 37.02497 eV 2 --> 2 A + e( 81 - 82) = 37.10213 eV 2 --> 2 A + e( 83 - 84) = 38.88606 eV 2 --> 2 A + e( 85 - 86) = 40.91185 eV 2 --> 2 A + e( 87 - 88) = 41.07600 eV 2 --> 2 A + e( 89 - 90) = 41.22734 eV 2 --> 2 A + e( 91 - 92) = 44.37033 eV 2 --> 2 A + e( 93 - 94) = 44.44154 eV 2 --> 2 A + e( 95 - 96) = 44.52006 eV 2 --> 2 A + e( 97 - 98) = 49.64256 eV 2 --> 2 A + e( 99 -100) = 49.76443 eV 2 --> 2 A + e(101 -102) = 49.87816 eV 2 --> 2 A + e(103 -104) = 52.38716 eV 2 --> 2 A + e(105 -106) = 52.74593 eV 2 --> 2 A + e(107 -108) = 55.00037 eV 2 --> 2 A + e(109 -110) = 55.05007 eV 2 --> 2 A + e(111 -112) = 55.10365 eV 2 --> 2 A + e(113 -114) = 56.07700 eV 2 --> 2 A + e(115 -116) = 56.31126 eV 2 --> 2 A + e(117 -118) = 56.99884 eV 2 --> 2 A + e(119 -120) = 57.75438 eV 2 --> 2 A + e(121 -122) = 57.76461 eV 2 --> 2 A + e(123 -124) = 57.78677 eV 2 --> 2 A + e(125 -126) = 58.09135 eV 2 --> 2 A + e(127 -128) = 59.15516 eV 2 --> 2 A + e(129 -130) = 59.50856 eV 2 --> 2 A + e(131 -132) = 59.85772 eV 2 --> 2 A + e(133 -134) = 64.20833 eV 2 --> 2 A + e(135 -136) = 64.47252 eV 2 --> 2 A + e(137 -138) = 64.50668 eV 2 --> 2 A + e(139 -140) = 64.61369 eV 2 --> 2 A + e(141 -142) = 64.64618 eV 2 --> 2 A + e(143 -144) = 64.69632 eV 2 --> 2 A + e(145 -146) = 65.93832 eV 2 --> 2 A + e(147 -148) = 66.10245 eV 2 --> 2 A + e(149 -150) = 66.35685 eV 2 --> 2 A + e(151 -152) = 71.18701 eV 2 --> 2 A + e(153 -154) = 71.43193 eV 2 --> 2 A + e(155 -156) = 71.68069 eV 2 --> 2 A + e(157 -158) = 72.74094 eV 2 --> 2 A + e(159 -160) = 72.79806 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.25000, 0.25000 ) + + point group C_3v (3m) + there are 3 classes + the character table: + + E 2C3 3s_v +A_1 1.00 1.00 1.00 +A_2 1.00 1.00 -1.00 +E 2.00 -1.00 0.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 2C3 2 3 + + 3s_v 4 5 6 + + + Band symmetry, C_3v (3m) point group: + + e( 1 - 2) = -6.39924 eV 2 --> 2 A_1 L_1 + e( 3 - 8) = -2.09061 eV 6 --> 2 A_1 L_1 + e( 3 - 8) = -2.09061 eV 6 --> 2 E L_3 + e( 9 - 14) = 2.58341 eV 6 --> 2 A_1 L_1 + e( 9 - 14) = 2.58341 eV 6 --> 2 E L_3 + e( 15 - 20) = 6.63771 eV 6 --> 2 A_1 L_1 + e( 15 - 20) = 6.63771 eV 6 --> 2 E L_3 + e( 21 - 22) = 6.78887 eV 2 --> 2 A_1 L_1 + e( 23 - 28) = 8.50112 eV 6 --> 2 A_2 L_2 + e( 23 - 28) = 8.50112 eV 6 --> 2 E L_3 + e( 29 - 32) = 11.64768 eV 4 --> 2 E L_3 + e( 33 - 38) = 19.51755 eV 6 --> 2 A_1 L_1 + e( 33 - 38) = 19.51755 eV 6 --> 2 E L_3 + e( 39 - 42) = 21.22559 eV 4 --> 2 E L_3 + e( 43 - 44) = 21.57189 eV 2 --> 2 A_1 L_1 + e( 45 - 50) = 24.87688 eV 6 --> 2 A_1 L_1 + e( 45 - 50) = 24.87688 eV 6 --> 2 E L_3 + e( 51 - 56) = 26.25342 eV 6 --> 2 A_2 L_2 + e( 51 - 56) = 26.25342 eV 6 --> 2 E L_3 + e( 57 - 62) = 26.75566 eV 6 --> 2 A_1 L_1 + e( 57 - 62) = 26.75566 eV 6 --> 2 E L_3 + e( 63 - 64) = 28.03421 eV 2 --> 2 A_1 L_1 + e( 65 - 70) = 33.74960 eV 6 --> 2 A_1 L_1 + e( 65 - 70) = 33.74960 eV 6 --> 2 E L_3 + e( 71 - 72) = 34.10268 eV 2 --> 2 A_1 L_1 + e( 73 - 76) = 35.95868 eV 4 --> 2 E L_3 + e( 77 - 82) = 37.02855 eV 6 --> 2 A_1 L_1 + e( 77 - 82) = 37.02855 eV 6 --> 2 E L_3 + e( 83 - 84) = 38.87316 eV 2 --> 2 A_1 L_1 + e( 85 - 90) = 41.07265 eV 6 --> 2 A_2 L_2 + e( 85 - 90) = 41.07265 eV 6 --> 2 E L_3 + e( 91 - 96) = 44.44467 eV 6 --> 2 A_1 L_1 + e( 91 - 96) = 44.44467 eV 6 --> 2 E L_3 + e( 97 -102) = 49.75080 eV 6 --> 2 A_2 L_2 + e( 97 -102) = 49.75080 eV 6 --> 2 E L_3 + e(103 -106) = 52.57021 eV 4 --> 2 E L_3 + e(107 -112) = 55.05683 eV 6 --> 2 A_1 L_1 + e(107 -112) = 55.05683 eV 6 --> 2 E L_3 + e(113 -116) = 56.19666 eV 4 --> 2 E L_3 + e(117 -118) = 56.98974 eV 2 --> 2 A_1 L_1 + e(119 -124) = 57.77107 eV 6 --> 2 A_1 L_1 + e(119 -124) = 57.77107 eV 6 --> 2 E L_3 + e(125 -126) = 58.08605 eV 2 --> 2 A_1 L_1 + e(127 -132) = 59.50513 eV 6 --> 2 A_2 L_2 + e(127 -132) = 59.50513 eV 6 --> 2 E L_3 + e(133 -138) = 64.49564 eV 6 --> 2 A_1 L_1 + e(133 -138) = 64.49564 eV 6 --> 2 E L_3 + e(139 -144) = 64.57529 eV 6 --> 2 A_2 L_2 + e(139 -144) = 64.57529 eV 6 --> 2 E L_3 + e(145 -150) = 66.10184 eV 6 --> 2 A_1 L_1 + e(145 -150) = 66.10184 eV 6 --> 2 E L_3 + e(151 -156) = 71.43995 eV 6 --> 2 A_1 L_1 + e(151 -156) = 71.43995 eV 6 --> 2 E L_3 + e(157 -160) = 72.77283 eV 4 --> 2 E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25417, 0.25417, 0.24167 ) + + point group C_s (m) + there are 2 classes + the character table: + + E s +A' 1.00 1.00 +A'' 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + s 2 + + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.39829 eV 2 --> 2 A' + e( 3 - 3) = -2.21940 eV 1 --> A' + e( 4 - 5) = -2.15434 eV 2 --> A' + e( 4 - 5) = -2.15434 eV 2 --> A'' + e( 6 - 7) = -2.02576 eV 2 --> A' + e( 6 - 7) = -2.02576 eV 2 --> A'' + e( 8 - 8) = -1.96269 eV 1 --> A' + e( 9 - 9) = 2.46413 eV 1 --> A' + e( 10 - 11) = 2.52411 eV 2 --> A' + e( 10 - 11) = 2.52411 eV 2 --> A'' + e( 12 - 13) = 2.64466 eV 2 --> A' + e( 12 - 13) = 2.64466 eV 2 --> A'' + e( 14 - 14) = 2.70501 eV 1 --> A' + e( 15 - 15) = 6.53036 eV 1 --> A' + e( 16 - 17) = 6.58334 eV 2 --> A' + e( 16 - 17) = 6.58334 eV 2 --> A'' + e( 18 - 19) = 6.69077 eV 2 --> A' + e( 18 - 19) = 6.69077 eV 2 --> A'' + e( 20 - 20) = 6.74546 eV 1 --> A' + e( 21 - 22) = 6.78928 eV 2 --> 2 A' + e( 23 - 24) = 8.49624 eV 2 --> A' + e( 23 - 24) = 8.49624 eV 2 --> A'' + e( 25 - 25) = 8.49724 eV 1 --> A'' + e( 26 - 27) = 8.50109 eV 2 --> A' + e( 26 - 27) = 8.50109 eV 2 --> A'' + e( 28 - 28) = 8.50673 eV 1 --> A'' + e( 29 - 29) = 11.59250 eV 1 --> A' + e( 30 - 30) = 11.59545 eV 1 --> A'' + e( 31 - 31) = 11.69285 eV 1 --> A' + e( 32 - 32) = 11.69683 eV 1 --> A'' + e( 33 - 33) = 19.50811 eV 1 --> A' + e( 34 - 35) = 19.51756 eV 2 --> A' + e( 34 - 35) = 19.51756 eV 2 --> A'' + e( 36 - 36) = 19.52662 eV 1 --> A' + e( 37 - 38) = 19.52705 eV 2 --> A' + e( 37 - 38) = 19.52705 eV 2 --> A'' + e( 39 - 39) = 21.16559 eV 1 --> A' + e( 40 - 40) = 21.16970 eV 1 --> A'' + e( 41 - 41) = 21.28286 eV 1 --> A' + e( 42 - 42) = 21.28658 eV 1 --> A'' + e( 43 - 44) = 21.57600 eV 2 --> 2 A' + e( 45 - 45) = 24.79155 eV 1 --> A' + e( 46 - 47) = 24.83348 eV 2 --> A' + e( 46 - 47) = 24.83348 eV 2 --> A'' + e( 48 - 49) = 24.92024 eV 2 --> A' + e( 48 - 49) = 24.92024 eV 2 --> A'' + e( 50 - 50) = 24.96456 eV 1 --> A' + e( 51 - 52) = 26.22462 eV 2 --> A' + e( 51 - 52) = 26.22462 eV 2 --> A'' + e( 53 - 53) = 26.23070 eV 1 --> A'' + e( 54 - 55) = 26.24720 eV 2 --> A' + e( 54 - 55) = 26.24720 eV 2 --> A'' + e( 56 - 56) = 26.27379 eV 1 --> A'' + e( 57 - 57) = 26.69538 eV 1 --> A' + e( 58 - 59) = 26.74287 eV 2 --> A' + e( 58 - 59) = 26.74287 eV 2 --> A'' + e( 60 - 61) = 26.80187 eV 2 --> A' + e( 60 - 61) = 26.80187 eV 2 --> A'' + e( 62 - 62) = 26.81514 eV 1 --> A' + e( 63 - 63) = 28.03065 eV 1 --> A' + e( 64 - 64) = 28.03083 eV 1 --> A' + e( 65 - 65) = 33.62924 eV 1 --> A' + e( 66 - 67) = 33.68791 eV 2 --> A' + e( 66 - 67) = 33.68791 eV 2 --> A'' + e( 68 - 69) = 33.80558 eV 2 --> A' + e( 68 - 69) = 33.80558 eV 2 --> A'' + e( 70 - 70) = 33.86489 eV 1 --> A' + e( 71 - 72) = 34.10409 eV 2 --> 2 A' + e( 73 - 73) = 35.81473 eV 1 --> A' + e( 74 - 74) = 35.81850 eV 1 --> A'' + e( 75 - 75) = 36.09728 eV 1 --> A' + e( 76 - 76) = 36.10197 eV 1 --> A'' + e( 77 - 77) = 36.94651 eV 1 --> A' + e( 78 - 79) = 36.98599 eV 2 --> A' + e( 78 - 79) = 36.98599 eV 2 --> A'' + e( 80 - 81) = 37.06659 eV 2 --> A' + e( 80 - 81) = 37.06659 eV 2 --> A'' + e( 82 - 82) = 37.10308 eV 1 --> A' + e( 83 - 83) = 38.88244 eV 1 --> A' + e( 84 - 84) = 38.88322 eV 1 --> A' + e( 85 - 85) = 40.91075 eV 1 --> A'' + e( 86 - 87) = 40.99480 eV 2 --> A' + e( 86 - 87) = 40.99480 eV 2 --> A'' + e( 88 - 89) = 41.15237 eV 2 --> A' + e( 88 - 89) = 41.15237 eV 2 --> A'' + e( 90 - 90) = 41.22687 eV 1 --> A'' + e( 91 - 91) = 44.37101 eV 1 --> A' + e( 92 - 93) = 44.40607 eV 2 --> A' + e( 92 - 93) = 44.40607 eV 2 --> A'' + e( 94 - 95) = 44.48068 eV 2 --> A' + e( 94 - 95) = 44.48068 eV 2 --> A'' + e( 96 - 96) = 44.52099 eV 1 --> A' + e( 97 - 97) = 49.63915 eV 1 --> A'' + e( 98 - 99) = 49.70106 eV 2 --> A' + e( 98 - 99) = 49.70106 eV 2 --> A'' + e(100 -101) = 49.81897 eV 2 --> A' + e(100 -101) = 49.81897 eV 2 --> A'' + e(102 -102) = 49.87479 eV 1 --> A'' + e(103 -103) = 52.40813 eV 1 --> A' + e(104 -104) = 52.41615 eV 1 --> A'' + e(105 -105) = 52.71839 eV 1 --> A' + e(106 -106) = 52.72742 eV 1 --> A'' + e(107 -107) = 55.00252 eV 1 --> A' + e(108 -109) = 55.02648 eV 2 --> A' + e(108 -109) = 55.02648 eV 2 --> A'' + e(110 -111) = 55.07822 eV 2 --> A' + e(110 -111) = 55.07822 eV 2 --> A'' + e(112 -112) = 55.10520 eV 1 --> A' + e(113 -113) = 56.09212 eV 1 --> A' + e(114 -114) = 56.09440 eV 1 --> A'' + e(115 -115) = 56.29472 eV 1 --> A' + e(116 -116) = 56.29783 eV 1 --> A'' + e(117 -117) = 56.99606 eV 1 --> A' + e(118 -118) = 56.99709 eV 1 --> A' + e(119 -119) = 57.75642 eV 1 --> A' + e(120 -121) = 57.75944 eV 2 --> A' + e(120 -121) = 57.75944 eV 2 --> A'' + e(122 -123) = 57.77606 eV 2 --> A' + e(122 -123) = 57.77606 eV 2 --> A'' + e(124 -124) = 57.78817 eV 1 --> A' + e(125 -125) = 58.08990 eV 1 --> A' + e(126 -126) = 58.09013 eV 1 --> A' + e(127 -127) = 59.15381 eV 1 --> A'' + e(128 -129) = 59.33180 eV 2 --> A' + e(128 -129) = 59.33180 eV 2 --> A'' + e(130 -131) = 59.68260 eV 2 --> A' + e(130 -131) = 59.68260 eV 2 --> A'' + e(132 -132) = 59.85724 eV 1 --> A'' + e(133 -133) = 64.20801 eV 1 --> A' + e(134 -135) = 64.35701 eV 2 --> A' + e(134 -135) = 64.35701 eV 2 --> A'' + e(136 -136) = 64.50944 eV 1 --> A'' + e(137 -138) = 64.52428 eV 2 --> A' + e(137 -138) = 64.52428 eV 2 --> A'' + e(139 -140) = 64.62006 eV 2 --> A' + e(139 -140) = 64.62006 eV 2 --> A'' + e(141 -142) = 64.63552 eV 2 --> A' + e(141 -142) = 64.63552 eV 2 --> A'' + e(143 -143) = 64.64274 eV 1 --> A'' + e(144 -144) = 64.69008 eV 1 --> A' + e(145 -145) = 65.93788 eV 1 --> A' + e(146 -147) = 66.00430 eV 2 --> A' + e(146 -147) = 66.00430 eV 2 --> A'' + e(148 -149) = 66.22227 eV 2 --> A' + e(148 -149) = 66.22227 eV 2 --> A'' + e(150 -150) = 66.35678 eV 1 --> A' + e(151 -151) = 71.18896 eV 1 --> A' + e(152 -153) = 71.31093 eV 2 --> A' + e(152 -153) = 71.31093 eV 2 --> A'' + e(154 -155) = 71.55832 eV 2 --> A' + e(154 -155) = 71.55832 eV 2 --> A'' + e(156 -156) = 71.68381 eV 1 --> A' + e(157 -157) = 72.74490 eV 1 --> A'' + e(158 -158) = 72.74637 eV 1 --> A' + e(159 -159) = 72.79423 eV 1 --> A'' + e(160 -160) = 72.79583 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25833, 0.25833, 0.23333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.39546 eV 2 --> 2 A' + e( 3 - 3) = -2.34840 eV 1 --> A' + e( 4 - 5) = -2.21688 eV 2 --> A' + e( 4 - 5) = -2.21688 eV 2 --> A'' + e( 6 - 7) = -1.96009 eV 2 --> A' + e( 6 - 7) = -1.96009 eV 2 --> A'' + e( 8 - 8) = -1.83531 eV 1 --> A' + e( 9 - 9) = 2.34898 eV 1 --> A' + e( 10 - 11) = 2.46656 eV 2 --> A' + e( 10 - 11) = 2.46656 eV 2 --> A'' + e( 12 - 13) = 2.70709 eV 2 --> A' + e( 12 - 13) = 2.70709 eV 2 --> A'' + e( 14 - 14) = 2.82995 eV 1 --> A' + e( 15 - 15) = 6.42365 eV 1 --> A' + e( 16 - 17) = 6.52790 eV 2 --> A' + e( 16 - 17) = 6.52790 eV 2 --> A'' + e( 18 - 19) = 6.74192 eV 2 --> A' + e( 18 - 19) = 6.74192 eV 2 --> A'' + e( 20 - 20) = 6.79044 eV 1 --> A' + e( 21 - 21) = 6.79068 eV 1 --> A' + e( 22 - 22) = 6.85332 eV 1 --> A' + e( 23 - 24) = 8.48618 eV 2 --> A' + e( 23 - 24) = 8.48618 eV 2 --> A'' + e( 25 - 25) = 8.49509 eV 1 --> A'' + e( 26 - 27) = 8.49652 eV 2 --> A' + e( 26 - 27) = 8.49652 eV 2 --> A'' + e( 28 - 28) = 8.51409 eV 1 --> A'' + e( 29 - 29) = 11.52789 eV 1 --> A' + e( 30 - 30) = 11.54030 eV 1 --> A'' + e( 31 - 31) = 11.72991 eV 1 --> A' + e( 32 - 32) = 11.74119 eV 1 --> A'' + e( 33 - 33) = 19.49784 eV 1 --> A' + e( 34 - 35) = 19.52657 eV 2 --> A' + e( 34 - 35) = 19.52657 eV 2 --> A'' + e( 36 - 36) = 19.53634 eV 1 --> A' + e( 37 - 38) = 19.54572 eV 2 --> A' + e( 37 - 38) = 19.54572 eV 2 --> A'' + e( 39 - 39) = 21.10341 eV 1 --> A' + e( 40 - 40) = 21.11860 eV 1 --> A'' + e( 41 - 41) = 21.33774 eV 1 --> A' + e( 42 - 42) = 21.35255 eV 1 --> A'' + e( 43 - 43) = 21.58769 eV 1 --> A' + e( 44 - 44) = 21.58889 eV 1 --> A' + e( 45 - 45) = 24.71038 eV 1 --> A' + e( 46 - 47) = 24.78973 eV 2 --> A' + e( 46 - 47) = 24.78973 eV 2 --> A'' + e( 48 - 49) = 24.96284 eV 2 --> A' + e( 48 - 49) = 24.96284 eV 2 --> A'' + e( 50 - 50) = 25.05660 eV 1 --> A' + e( 51 - 52) = 26.16423 eV 2 --> A' + e( 51 - 52) = 26.16423 eV 2 --> A'' + e( 53 - 53) = 26.20524 eV 1 --> A'' + e( 54 - 55) = 26.21361 eV 2 --> A' + e( 54 - 55) = 26.21361 eV 2 --> A'' + e( 56 - 56) = 26.29203 eV 1 --> A'' + e( 57 - 57) = 26.63444 eV 1 --> A' + e( 58 - 59) = 26.75985 eV 2 --> A' + e( 58 - 59) = 26.75985 eV 2 --> A'' + e( 60 - 61) = 26.87368 eV 2 --> A' + e( 60 - 61) = 26.87368 eV 2 --> A'' + e( 62 - 62) = 26.87424 eV 1 --> A' + e( 63 - 63) = 28.01941 eV 1 --> A' + e( 64 - 64) = 28.01964 eV 1 --> A' + e( 65 - 65) = 33.50557 eV 1 --> A' + e( 66 - 67) = 33.62004 eV 2 --> A' + e( 66 - 67) = 33.62004 eV 2 --> A'' + e( 68 - 69) = 33.85548 eV 2 --> A' + e( 68 - 69) = 33.85548 eV 2 --> A'' + e( 70 - 70) = 33.97551 eV 1 --> A' + e( 71 - 71) = 34.10825 eV 1 --> A' + e( 72 - 72) = 34.10841 eV 1 --> A' + e( 73 - 73) = 35.66824 eV 1 --> A' + e( 74 - 74) = 35.68153 eV 1 --> A'' + e( 75 - 75) = 36.22763 eV 1 --> A' + e( 76 - 76) = 36.24829 eV 1 --> A'' + e( 77 - 77) = 36.86024 eV 1 --> A' + e( 78 - 79) = 36.93752 eV 2 --> A' + e( 78 - 79) = 36.93752 eV 2 --> A'' + e( 80 - 81) = 37.09603 eV 2 --> A' + e( 80 - 81) = 37.09603 eV 2 --> A'' + e( 82 - 82) = 37.18069 eV 1 --> A' + e( 83 - 83) = 38.90888 eV 1 --> A' + e( 84 - 84) = 38.91474 eV 1 --> A' + e( 85 - 85) = 40.74239 eV 1 --> A'' + e( 86 - 87) = 40.92062 eV 2 --> A' + e( 86 - 87) = 40.92062 eV 2 --> A'' + e( 88 - 89) = 41.23171 eV 2 --> A' + e( 88 - 89) = 41.23171 eV 2 --> A'' + e( 90 - 90) = 41.37211 eV 1 --> A'' + e( 91 - 91) = 44.30140 eV 1 --> A' + e( 92 - 93) = 44.36571 eV 2 --> A' + e( 92 - 93) = 44.36571 eV 2 --> A'' + e( 94 - 95) = 44.51294 eV 2 --> A' + e( 94 - 95) = 44.51294 eV 2 --> A'' + e( 96 - 96) = 44.60148 eV 1 --> A' + e( 97 - 97) = 49.54103 eV 1 --> A'' + e( 98 - 99) = 49.66991 eV 2 --> A' + e( 98 - 99) = 49.66991 eV 2 --> A'' + e(100 -101) = 49.90502 eV 2 --> A' + e(100 -101) = 49.90502 eV 2 --> A'' + e(102 -102) = 50.00990 eV 1 --> A'' + e(103 -103) = 52.23390 eV 1 --> A' + e(104 -104) = 52.26529 eV 1 --> A'' + e(105 -105) = 52.85229 eV 1 --> A' + e(106 -106) = 52.88696 eV 1 --> A'' + e(107 -107) = 54.94336 eV 1 --> A' + e(108 -109) = 54.98569 eV 2 --> A' + e(108 -109) = 54.98569 eV 2 --> A'' + e(110 -111) = 55.09133 eV 2 --> A' + e(110 -111) = 55.09133 eV 2 --> A'' + e(112 -112) = 55.14756 eV 1 --> A' + e(113 -113) = 55.98354 eV 1 --> A' + e(114 -114) = 55.99119 eV 1 --> A'' + e(115 -115) = 56.38364 eV 1 --> A' + e(116 -116) = 56.39772 eV 1 --> A'' + e(117 -117) = 57.01257 eV 1 --> A' + e(118 -118) = 57.02065 eV 1 --> A' + e(119 -120) = 57.73906 eV 2 --> A' + e(119 -120) = 57.73906 eV 2 --> A'' + e(121 -121) = 57.74486 eV 1 --> A' + e(122 -123) = 57.77585 eV 2 --> A' + e(122 -123) = 57.77585 eV 2 --> A'' + e(124 -124) = 57.80780 eV 1 --> A' + e(125 -125) = 58.10100 eV 1 --> A' + e(126 -126) = 58.10331 eV 1 --> A' + e(127 -127) = 58.80348 eV 1 --> A'' + e(128 -129) = 59.16564 eV 2 --> A' + e(128 -129) = 59.16564 eV 2 --> A'' + e(130 -131) = 59.86147 eV 2 --> A' + e(130 -131) = 59.86147 eV 2 --> A'' + e(132 -132) = 60.20990 eV 1 --> A'' + e(133 -133) = 63.87755 eV 1 --> A' + e(134 -135) = 64.21209 eV 2 --> A' + e(134 -135) = 64.21209 eV 2 --> A'' + e(136 -136) = 64.44531 eV 1 --> A'' + e(137 -138) = 64.49092 eV 2 --> A' + e(137 -138) = 64.49092 eV 2 --> A'' + e(139 -140) = 64.67387 eV 2 --> A' + e(139 -140) = 64.67387 eV 2 --> A'' + e(141 -141) = 64.71164 eV 1 --> A'' + e(142 -142) = 64.71713 eV 1 --> A' + e(143 -144) = 64.73995 eV 2 --> A' + e(143 -144) = 64.73995 eV 2 --> A'' + e(145 -145) = 65.94000 eV 1 --> A' + e(146 -147) = 65.94193 eV 2 --> A' + e(146 -147) = 65.94193 eV 2 --> A'' + e(148 -149) = 66.35757 eV 2 --> A' + e(148 -149) = 66.35757 eV 2 --> A'' + e(150 -150) = 66.65268 eV 1 --> A' + e(151 -151) = 70.93517 eV 1 --> A' + e(152 -153) = 71.17144 eV 2 --> A' + e(152 -153) = 71.17144 eV 2 --> A'' + e(154 -155) = 71.66430 eV 2 --> A' + e(154 -155) = 71.66430 eV 2 --> A'' + e(156 -156) = 71.91580 eV 1 --> A' + e(157 -157) = 72.71027 eV 1 --> A'' + e(158 -158) = 72.71599 eV 1 --> A' + e(159 -159) = 72.80919 eV 1 --> A'' + e(160 -160) = 72.81596 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26250, 0.26250, 0.22500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.39073 eV 2 --> 2 A' + e( 3 - 3) = -2.47735 eV 1 --> A' + e( 4 - 5) = -2.27820 eV 2 --> A' + e( 4 - 5) = -2.27820 eV 2 --> A'' + e( 6 - 7) = -1.89326 eV 2 --> A' + e( 6 - 7) = -1.89326 eV 2 --> A'' + e( 8 - 8) = -1.70922 eV 1 --> A' + e( 9 - 9) = 2.23832 eV 1 --> A' + e( 10 - 11) = 2.41124 eV 2 --> A' + e( 10 - 11) = 2.41124 eV 2 --> A'' + e( 12 - 13) = 2.77207 eV 2 --> A' + e( 12 - 13) = 2.77207 eV 2 --> A'' + e( 14 - 14) = 2.95794 eV 1 --> A' + e( 15 - 15) = 6.31770 eV 1 --> A' + e( 16 - 17) = 6.47179 eV 2 --> A' + e( 16 - 17) = 6.47179 eV 2 --> A'' + e( 18 - 19) = 6.79117 eV 2 --> A' + e( 18 - 19) = 6.79117 eV 2 --> A'' + e( 20 - 20) = 6.79282 eV 1 --> A' + e( 21 - 21) = 6.79300 eV 1 --> A' + e( 22 - 22) = 6.96195 eV 1 --> A' + e( 23 - 24) = 8.47096 eV 2 --> A' + e( 23 - 24) = 8.47096 eV 2 --> A'' + e( 25 - 26) = 8.48792 eV 2 --> A' + e( 25 - 26) = 8.48792 eV 2 --> A'' + e( 27 - 27) = 8.49469 eV 1 --> A'' + e( 28 - 28) = 8.52320 eV 1 --> A'' + e( 29 - 29) = 11.45533 eV 1 --> A' + e( 30 - 30) = 11.48237 eV 1 --> A'' + e( 31 - 31) = 11.75778 eV 1 --> A' + e( 32 - 32) = 11.78375 eV 1 --> A'' + e( 33 - 33) = 19.48822 eV 1 --> A' + e( 34 - 35) = 19.54522 eV 2 --> A' + e( 34 - 35) = 19.54522 eV 2 --> A'' + e( 36 - 36) = 19.54670 eV 1 --> A' + e( 37 - 38) = 19.57425 eV 2 --> A' + e( 37 - 38) = 19.57425 eV 2 --> A'' + e( 39 - 39) = 21.03878 eV 1 --> A' + e( 40 - 40) = 21.07321 eV 1 --> A'' + e( 41 - 41) = 21.39123 eV 1 --> A' + e( 42 - 42) = 21.42337 eV 1 --> A'' + e( 43 - 43) = 21.60663 eV 1 --> A' + e( 44 - 44) = 21.61043 eV 1 --> A' + e( 45 - 45) = 24.63341 eV 1 --> A' + e( 46 - 47) = 24.74655 eV 2 --> A' + e( 46 - 47) = 24.74655 eV 2 --> A'' + e( 48 - 49) = 25.00498 eV 2 --> A' + e( 48 - 49) = 25.00498 eV 2 --> A'' + e( 50 - 50) = 25.15191 eV 1 --> A' + e( 51 - 52) = 26.08378 eV 2 --> A' + e( 51 - 52) = 26.08378 eV 2 --> A'' + e( 53 - 54) = 26.16329 eV 2 --> A' + e( 53 - 54) = 26.16329 eV 2 --> A'' + e( 55 - 55) = 26.17813 eV 1 --> A'' + e( 56 - 56) = 26.30804 eV 1 --> A'' + e( 57 - 57) = 26.57284 eV 1 --> A' + e( 58 - 59) = 26.79574 eV 2 --> A' + e( 58 - 59) = 26.79574 eV 2 --> A'' + e( 60 - 60) = 26.93319 eV 1 --> A' + e( 61 - 62) = 26.96170 eV 2 --> A' + e( 61 - 62) = 26.96170 eV 2 --> A'' + e( 63 - 63) = 28.00066 eV 1 --> A' + e( 64 - 64) = 28.00380 eV 1 --> A' + e( 65 - 65) = 33.38191 eV 1 --> A' + e( 66 - 67) = 33.54715 eV 2 --> A' + e( 66 - 67) = 33.54715 eV 2 --> A'' + e( 68 - 69) = 33.90035 eV 2 --> A' + e( 68 - 69) = 33.90035 eV 2 --> A'' + e( 70 - 70) = 34.08198 eV 1 --> A' + e( 71 - 71) = 34.11511 eV 1 --> A' + e( 72 - 72) = 34.11562 eV 1 --> A' + e( 73 - 73) = 35.52171 eV 1 --> A' + e( 74 - 74) = 35.54785 eV 1 --> A'' + e( 75 - 75) = 36.34701 eV 1 --> A' + e( 76 - 76) = 36.39757 eV 1 --> A'' + e( 77 - 77) = 36.77511 eV 1 --> A' + e( 78 - 79) = 36.88703 eV 2 --> A' + e( 78 - 79) = 36.88703 eV 2 --> A'' + e( 80 - 81) = 37.12267 eV 2 --> A' + e( 80 - 81) = 37.12267 eV 2 --> A'' + e( 82 - 82) = 37.25635 eV 1 --> A' + e( 83 - 83) = 38.95050 eV 1 --> A' + e( 84 - 84) = 38.97036 eV 1 --> A' + e( 85 - 85) = 40.56869 eV 1 --> A'' + e( 86 - 87) = 40.85196 eV 2 --> A' + e( 86 - 87) = 40.85196 eV 2 --> A'' + e( 88 - 89) = 41.30844 eV 2 --> A' + e( 88 - 89) = 41.30844 eV 2 --> A'' + e( 90 - 90) = 41.50754 eV 1 --> A'' + e( 91 - 91) = 44.23562 eV 1 --> A' + e( 92 - 93) = 44.32673 eV 2 --> A' + e( 92 - 93) = 44.32673 eV 2 --> A'' + e( 94 - 95) = 44.54167 eV 2 --> A' + e( 94 - 95) = 44.54167 eV 2 --> A'' + e( 96 - 96) = 44.68597 eV 1 --> A' + e( 97 - 97) = 49.45777 eV 1 --> A'' + e( 98 - 99) = 49.65727 eV 2 --> A' + e( 98 - 99) = 49.65727 eV 2 --> A'' + e(100 -101) = 50.00828 eV 2 --> A' + e(100 -101) = 50.00828 eV 2 --> A'' + e(102 -102) = 50.15496 eV 1 --> A'' + e(103 -103) = 52.04971 eV 1 --> A' + e(104 -104) = 52.11765 eV 1 --> A'' + e(105 -105) = 52.97023 eV 1 --> A' + e(106 -106) = 53.05037 eV 1 --> A'' + e(107 -107) = 54.88115 eV 1 --> A' + e(108 -109) = 54.93486 eV 2 --> A' + e(108 -109) = 54.93486 eV 2 --> A'' + e(110 -111) = 55.09756 eV 2 --> A' + e(110 -111) = 55.09756 eV 2 --> A'' + e(112 -112) = 55.18307 eV 1 --> A' + e(113 -113) = 55.87285 eV 1 --> A' + e(114 -114) = 55.88721 eV 1 --> A'' + e(115 -115) = 56.46147 eV 1 --> A' + e(116 -116) = 56.49616 eV 1 --> A'' + e(117 -117) = 57.03625 eV 1 --> A' + e(118 -118) = 57.06113 eV 1 --> A' + e(119 -120) = 57.70801 eV 2 --> A' + e(119 -120) = 57.70801 eV 2 --> A'' + e(121 -121) = 57.73693 eV 1 --> A' + e(122 -123) = 57.77216 eV 2 --> A' + e(122 -123) = 57.77216 eV 2 --> A'' + e(124 -124) = 57.82936 eV 1 --> A' + e(125 -125) = 58.12031 eV 1 --> A' + e(126 -126) = 58.12764 eV 1 --> A' + e(127 -127) = 58.45432 eV 1 --> A'' + e(128 -129) = 59.00999 eV 2 --> A' + e(128 -129) = 59.00999 eV 2 --> A'' + e(130 -131) = 60.03952 eV 2 --> A' + e(130 -131) = 60.03952 eV 2 --> A'' + e(132 -132) = 60.56286 eV 1 --> A'' + e(133 -133) = 63.52547 eV 1 --> A' + e(134 -135) = 64.06963 eV 2 --> A' + e(134 -135) = 64.06963 eV 2 --> A'' + e(136 -136) = 64.38296 eV 1 --> A'' + e(137 -138) = 64.46393 eV 2 --> A' + e(137 -138) = 64.46393 eV 2 --> A'' + e(139 -139) = 64.57987 eV 1 --> A' + e(140 -141) = 64.73382 eV 2 --> A' + e(140 -141) = 64.73382 eV 2 --> A'' + e(142 -142) = 64.78246 eV 1 --> A'' + e(143 -144) = 64.80522 eV 2 --> A' + e(143 -144) = 64.80522 eV 2 --> A'' + e(145 -146) = 65.93006 eV 2 --> A' + e(145 -146) = 65.93006 eV 2 --> A'' + e(147 -147) = 66.10518 eV 1 --> A' + e(148 -149) = 66.50324 eV 2 --> A' + e(148 -149) = 66.50324 eV 2 --> A'' + e(150 -150) = 66.96732 eV 1 --> A' + e(151 -151) = 70.68149 eV 1 --> A' + e(152 -153) = 71.02358 eV 2 --> A' + e(152 -153) = 71.02358 eV 2 --> A'' + e(154 -155) = 71.75952 eV 2 --> A' + e(154 -155) = 71.75952 eV 2 --> A'' + e(156 -156) = 72.13726 eV 1 --> A' + e(157 -157) = 72.66874 eV 1 --> A'' + e(158 -158) = 72.68131 eV 1 --> A' + e(159 -159) = 72.81782 eV 1 --> A'' + e(160 -160) = 72.83386 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26667, 0.26667, 0.21667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.38411 eV 2 --> 2 A' + e( 3 - 3) = -2.60604 eV 1 --> A' + e( 4 - 5) = -2.33826 eV 2 --> A' + e( 4 - 5) = -2.33826 eV 2 --> A'' + e( 6 - 7) = -1.82536 eV 2 --> A' + e( 6 - 7) = -1.82536 eV 2 --> A'' + e( 8 - 8) = -1.58503 eV 1 --> A' + e( 9 - 9) = 2.13186 eV 1 --> A' + e( 10 - 11) = 2.35827 eV 2 --> A' + e( 10 - 11) = 2.35827 eV 2 --> A'' + e( 12 - 13) = 2.83886 eV 2 --> A' + e( 12 - 13) = 2.83886 eV 2 --> A'' + e( 14 - 14) = 3.08851 eV 1 --> A' + e( 15 - 15) = 6.21223 eV 1 --> A' + e( 16 - 17) = 6.41516 eV 2 --> A' + e( 16 - 17) = 6.41516 eV 2 --> A'' + e( 18 - 19) = 6.79617 eV 2 --> 2 A' + e( 20 - 21) = 6.83773 eV 2 --> A' + e( 20 - 21) = 6.83773 eV 2 --> A'' + e( 22 - 22) = 7.07092 eV 1 --> A' + e( 23 - 24) = 8.45015 eV 2 --> A' + e( 23 - 24) = 8.45015 eV 2 --> A'' + e( 25 - 26) = 8.47594 eV 2 --> A' + e( 25 - 26) = 8.47594 eV 2 --> A'' + e( 27 - 27) = 8.49595 eV 1 --> A'' + e( 28 - 28) = 8.53406 eV 1 --> A'' + e( 29 - 29) = 11.37446 eV 1 --> A' + e( 30 - 30) = 11.42183 eV 1 --> A'' + e( 31 - 31) = 11.77646 eV 1 --> A' + e( 32 - 32) = 11.82285 eV 1 --> A'' + e( 33 - 33) = 19.47833 eV 1 --> A' + e( 34 - 34) = 19.55685 eV 1 --> A' + e( 35 - 36) = 19.57291 eV 2 --> A' + e( 35 - 36) = 19.57291 eV 2 --> A'' + e( 37 - 38) = 19.61249 eV 2 --> A' + e( 37 - 38) = 19.61249 eV 2 --> A'' + e( 39 - 39) = 20.97185 eV 1 --> A' + e( 40 - 40) = 21.03317 eV 1 --> A'' + e( 41 - 41) = 21.44397 eV 1 --> A' + e( 42 - 42) = 21.49892 eV 1 --> A'' + e( 43 - 43) = 21.63140 eV 1 --> A' + e( 44 - 44) = 21.64065 eV 1 --> A' + e( 45 - 45) = 24.56074 eV 1 --> A' + e( 46 - 47) = 24.70343 eV 2 --> A' + e( 46 - 47) = 24.70343 eV 2 --> A'' + e( 48 - 49) = 25.04624 eV 2 --> A' + e( 48 - 49) = 25.04624 eV 2 --> A'' + e( 50 - 50) = 25.24871 eV 1 --> A' + e( 51 - 52) = 25.99236 eV 2 --> A' + e( 51 - 52) = 25.99236 eV 2 --> A'' + e( 53 - 54) = 26.10384 eV 2 --> A' + e( 53 - 54) = 26.10384 eV 2 --> A'' + e( 55 - 55) = 26.14886 eV 1 --> A'' + e( 56 - 56) = 26.32158 eV 1 --> A'' + e( 57 - 57) = 26.51053 eV 1 --> A' + e( 58 - 59) = 26.84140 eV 2 --> A' + e( 58 - 59) = 26.84140 eV 2 --> A'' + e( 60 - 60) = 26.99123 eV 1 --> A' + e( 61 - 62) = 27.05719 eV 2 --> A' + e( 61 - 62) = 27.05719 eV 2 --> A'' + e( 63 - 63) = 27.97325 eV 1 --> A' + e( 64 - 64) = 27.98290 eV 1 --> A' + e( 65 - 65) = 33.25018 eV 1 --> A' + e( 66 - 67) = 33.47031 eV 2 --> A' + e( 66 - 67) = 33.47031 eV 2 --> A'' + e( 68 - 69) = 33.93989 eV 2 --> A' + e( 68 - 69) = 33.93989 eV 2 --> A'' + e( 70 - 70) = 34.12453 eV 1 --> A' + e( 71 - 71) = 34.12571 eV 1 --> A' + e( 72 - 72) = 34.18361 eV 1 --> A' + e( 73 - 73) = 35.37734 eV 1 --> A' + e( 74 - 74) = 35.41756 eV 1 --> A'' + e( 75 - 75) = 36.45315 eV 1 --> A' + e( 76 - 76) = 36.54971 eV 1 --> A'' + e( 77 - 77) = 36.68848 eV 1 --> A' + e( 78 - 79) = 36.83312 eV 2 --> A' + e( 78 - 79) = 36.83312 eV 2 --> A'' + e( 80 - 81) = 37.14532 eV 2 --> A' + e( 80 - 81) = 37.14532 eV 2 --> A'' + e( 82 - 82) = 37.32538 eV 1 --> A' + e( 83 - 83) = 39.00563 eV 1 --> A' + e( 84 - 84) = 39.05157 eV 1 --> A' + e( 85 - 85) = 40.39054 eV 1 --> A'' + e( 86 - 87) = 40.78940 eV 2 --> A' + e( 86 - 87) = 40.78940 eV 2 --> A'' + e( 88 - 89) = 41.37970 eV 2 --> A' + e( 88 - 89) = 41.37970 eV 2 --> A'' + e( 90 - 90) = 41.63186 eV 1 --> A'' + e( 91 - 91) = 44.17347 eV 1 --> A' + e( 92 - 93) = 44.29109 eV 2 --> A' + e( 92 - 93) = 44.29109 eV 2 --> A'' + e( 94 - 95) = 44.56653 eV 2 --> A' + e( 94 - 95) = 44.56653 eV 2 --> A'' + e( 96 - 96) = 44.77318 eV 1 --> A' + e( 97 - 97) = 49.39048 eV 1 --> A'' + e( 98 - 99) = 49.66270 eV 2 --> A' + e( 98 - 99) = 49.66270 eV 2 --> A'' + e(100 -101) = 50.12765 eV 2 --> A' + e(100 -101) = 50.12765 eV 2 --> A'' + e(102 -102) = 50.30875 eV 1 --> A'' + e(103 -103) = 51.85674 eV 1 --> A' + e(104 -104) = 51.97327 eV 1 --> A'' + e(105 -105) = 53.07141 eV 1 --> A' + e(106 -106) = 53.21683 eV 1 --> A'' + e(107 -107) = 54.81613 eV 1 --> A' + e(108 -109) = 54.87259 eV 2 --> A' + e(108 -109) = 54.87259 eV 2 --> A'' + e(110 -111) = 55.09732 eV 2 --> A' + e(110 -111) = 55.09732 eV 2 --> A'' + e(112 -112) = 55.21008 eV 1 --> A' + e(113 -113) = 55.76143 eV 1 --> A' + e(114 -114) = 55.78259 eV 1 --> A'' + e(115 -115) = 56.52797 eV 1 --> A' + e(116 -116) = 56.59295 eV 1 --> A'' + e(117 -117) = 57.06360 eV 1 --> A' + e(118 -118) = 57.11614 eV 1 --> A' + e(119 -120) = 57.66370 eV 2 --> A' + e(119 -120) = 57.66370 eV 2 --> A'' + e(121 -121) = 57.73264 eV 1 --> A' + e(122 -123) = 57.76565 eV 2 --> A' + e(122 -123) = 57.76565 eV 2 --> A'' + e(124 -124) = 57.85158 eV 1 --> A' + e(125 -125) = 58.10650 eV 1 --> A'' + e(126 -126) = 58.14827 eV 1 --> A' + e(127 -127) = 58.16618 eV 1 --> A' + e(128 -129) = 58.86830 eV 2 --> A' + e(128 -129) = 58.86830 eV 2 --> A'' + e(130 -131) = 60.21420 eV 2 --> A' + e(130 -131) = 60.21420 eV 2 --> A'' + e(132 -132) = 60.91572 eV 1 --> A'' + e(133 -133) = 63.16106 eV 1 --> A' + e(134 -135) = 63.93290 eV 2 --> A' + e(134 -135) = 63.93290 eV 2 --> A'' + e(136 -136) = 64.32239 eV 1 --> A'' + e(137 -137) = 64.35932 eV 1 --> A' + e(138 -139) = 64.44388 eV 2 --> A' + e(138 -139) = 64.44388 eV 2 --> A'' + e(140 -141) = 64.79929 eV 2 --> A' + e(140 -141) = 64.79929 eV 2 --> A'' + e(142 -143) = 64.81949 eV 2 --> A' + e(142 -143) = 64.81949 eV 2 --> A'' + e(144 -144) = 64.85503 eV 1 --> A'' + e(145 -146) = 65.97873 eV 2 --> A' + e(145 -146) = 65.97873 eV 2 --> A'' + e(147 -147) = 66.34915 eV 1 --> A' + e(148 -149) = 66.65620 eV 2 --> A' + e(148 -149) = 66.65620 eV 2 --> A'' + e(150 -150) = 67.28972 eV 1 --> A' + e(151 -151) = 70.43085 eV 1 --> A' + e(152 -153) = 70.86794 eV 2 --> A' + e(152 -153) = 70.86794 eV 2 --> A'' + e(154 -155) = 71.84259 eV 2 --> A' + e(154 -155) = 71.84259 eV 2 --> A'' + e(156 -156) = 72.34282 eV 1 --> A' + e(157 -157) = 72.62005 eV 1 --> A'' + e(158 -158) = 72.64204 eV 1 --> A' + e(159 -159) = 72.82011 eV 1 --> A'' + e(160 -160) = 72.85022 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27083, 0.27083, 0.20833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.37560 eV 1 --> A' + e( 2 - 2) = -6.37545 eV 1 --> A' + e( 3 - 3) = -2.73427 eV 1 --> A' + e( 4 - 5) = -2.39701 eV 2 --> A' + e( 4 - 5) = -2.39701 eV 2 --> A'' + e( 6 - 7) = -1.75659 eV 2 --> A' + e( 6 - 7) = -1.75659 eV 2 --> A'' + e( 8 - 8) = -1.46335 eV 1 --> A' + e( 9 - 9) = 2.03102 eV 1 --> A' + e( 10 - 11) = 2.30726 eV 2 --> A' + e( 10 - 11) = 2.30726 eV 2 --> A'' + e( 12 - 13) = 2.90740 eV 2 --> A' + e( 12 - 13) = 2.90740 eV 2 --> A'' + e( 14 - 14) = 3.22149 eV 1 --> A' + e( 15 - 15) = 6.10767 eV 1 --> A' + e( 16 - 17) = 6.35806 eV 2 --> A' + e( 16 - 17) = 6.35806 eV 2 --> A'' + e( 18 - 18) = 6.79986 eV 1 --> A' + e( 19 - 19) = 6.80049 eV 1 --> A' + e( 20 - 21) = 6.88095 eV 2 --> A' + e( 20 - 21) = 6.88095 eV 2 --> A'' + e( 22 - 22) = 7.18017 eV 1 --> A' + e( 23 - 24) = 8.42392 eV 2 --> A' + e( 23 - 24) = 8.42392 eV 2 --> A'' + e( 25 - 26) = 8.46138 eV 2 --> A' + e( 25 - 26) = 8.46138 eV 2 --> A'' + e( 27 - 27) = 8.49934 eV 1 --> A'' + e( 28 - 28) = 8.54667 eV 1 --> A'' + e( 29 - 29) = 11.28558 eV 1 --> A' + e( 30 - 30) = 11.35866 eV 1 --> A'' + e( 31 - 31) = 11.78634 eV 1 --> A' + e( 32 - 32) = 11.85840 eV 1 --> A'' + e( 33 - 33) = 19.46805 eV 1 --> A' + e( 34 - 34) = 19.56781 eV 1 --> A' + e( 35 - 36) = 19.60938 eV 2 --> A' + e( 35 - 36) = 19.60938 eV 2 --> A'' + e( 37 - 38) = 19.65996 eV 2 --> A' + e( 37 - 38) = 19.65996 eV 2 --> A'' + e( 39 - 39) = 20.90278 eV 1 --> A' + e( 40 - 40) = 20.99853 eV 1 --> A'' + e( 41 - 41) = 21.49700 eV 1 --> A' + e( 42 - 42) = 21.57895 eV 1 --> A'' + e( 43 - 43) = 21.66063 eV 1 --> A' + e( 44 - 44) = 21.68012 eV 1 --> A' + e( 45 - 45) = 24.49256 eV 1 --> A' + e( 46 - 47) = 24.66025 eV 2 --> A' + e( 46 - 47) = 24.66025 eV 2 --> A'' + e( 48 - 49) = 25.08535 eV 2 --> A' + e( 48 - 49) = 25.08535 eV 2 --> A'' + e( 50 - 50) = 25.34984 eV 1 --> A' + e( 51 - 52) = 25.89568 eV 2 --> A' + e( 51 - 52) = 25.89568 eV 2 --> A'' + e( 53 - 54) = 26.04023 eV 2 --> A' + e( 53 - 54) = 26.04023 eV 2 --> A'' + e( 55 - 55) = 26.11744 eV 1 --> A'' + e( 56 - 56) = 26.33376 eV 1 --> A'' + e( 57 - 57) = 26.44746 eV 1 --> A' + e( 58 - 59) = 26.89137 eV 2 --> A' + e( 58 - 59) = 26.89137 eV 2 --> A'' + e( 60 - 60) = 27.04974 eV 1 --> A' + e( 61 - 62) = 27.15609 eV 2 --> A' + e( 61 - 62) = 27.15609 eV 2 --> A'' + e( 63 - 63) = 27.93527 eV 1 --> A' + e( 64 - 64) = 27.95726 eV 1 --> A' + e( 65 - 65) = 33.11687 eV 1 --> A' + e( 66 - 67) = 33.38615 eV 2 --> A' + e( 66 - 67) = 33.38615 eV 2 --> A'' + e( 68 - 69) = 33.97430 eV 2 --> A' + e( 68 - 69) = 33.97430 eV 2 --> A'' + e( 70 - 70) = 34.13639 eV 1 --> A' + e( 71 - 71) = 34.13925 eV 1 --> A' + e( 72 - 72) = 34.28017 eV 1 --> A' + e( 73 - 73) = 35.23718 eV 1 --> A' + e( 74 - 74) = 35.29075 eV 1 --> A'' + e( 75 - 75) = 36.54461 eV 1 --> A' + e( 76 - 76) = 36.60052 eV 1 --> A' + e( 77 - 77) = 36.70463 eV 1 --> A'' + e( 78 - 79) = 36.77614 eV 2 --> A' + e( 78 - 79) = 36.77614 eV 2 --> A'' + e( 80 - 81) = 37.16228 eV 2 --> A' + e( 80 - 81) = 37.16228 eV 2 --> A'' + e( 82 - 82) = 37.39659 eV 1 --> A' + e( 83 - 83) = 39.07377 eV 1 --> A' + e( 84 - 84) = 39.15928 eV 1 --> A' + e( 85 - 85) = 40.20982 eV 1 --> A'' + e( 86 - 87) = 40.73428 eV 2 --> A' + e( 86 - 87) = 40.73428 eV 2 --> A'' + e( 88 - 89) = 41.44247 eV 2 --> A' + e( 88 - 89) = 41.44247 eV 2 --> A'' + e( 90 - 90) = 41.74401 eV 1 --> A'' + e( 91 - 91) = 44.11487 eV 1 --> A' + e( 92 - 93) = 44.26179 eV 2 --> A' + e( 92 - 93) = 44.26179 eV 2 --> A'' + e( 94 - 95) = 44.58744 eV 2 --> A' + e( 94 - 95) = 44.58744 eV 2 --> A'' + e( 96 - 96) = 44.86461 eV 1 --> A' + e( 97 - 97) = 49.34024 eV 1 --> A'' + e( 98 - 99) = 49.68549 eV 2 --> A' + e( 98 - 99) = 49.68549 eV 2 --> A'' + e(100 -101) = 50.26190 eV 2 --> A' + e(100 -101) = 50.26190 eV 2 --> A'' + e(102 -102) = 50.47040 eV 1 --> A'' + e(103 -103) = 51.65642 eV 1 --> A' + e(104 -104) = 51.83208 eV 1 --> A'' + e(105 -105) = 53.15559 eV 1 --> A' + e(106 -106) = 53.38631 eV 1 --> A'' + e(107 -107) = 54.74915 eV 1 --> A' + e(108 -109) = 54.79828 eV 2 --> A' + e(108 -109) = 54.79828 eV 2 --> A'' + e(110 -111) = 55.09137 eV 2 --> A' + e(110 -111) = 55.09137 eV 2 --> A'' + e(112 -112) = 55.22912 eV 1 --> A' + e(113 -113) = 55.65028 eV 1 --> A' + e(114 -114) = 55.67756 eV 1 --> A'' + e(115 -115) = 56.58492 eV 1 --> A' + e(116 -116) = 56.68789 eV 1 --> A'' + e(117 -117) = 57.09146 eV 1 --> A' + e(118 -118) = 57.18126 eV 1 --> A' + e(119 -120) = 57.60405 eV 2 --> A' + e(119 -120) = 57.60405 eV 2 --> A'' + e(121 -121) = 57.73202 eV 1 --> A' + e(122 -123) = 57.75712 eV 2 --> A' + e(122 -123) = 57.75712 eV 2 --> A'' + e(124 -124) = 57.76019 eV 1 --> A'' + e(125 -125) = 57.87449 eV 1 --> A' + e(126 -126) = 58.18595 eV 1 --> A' + e(127 -127) = 58.22252 eV 1 --> A' + e(128 -129) = 58.74362 eV 2 --> A' + e(128 -129) = 58.74362 eV 2 --> A'' + e(130 -131) = 60.38337 eV 2 --> A' + e(130 -131) = 60.38337 eV 2 --> A'' + e(132 -132) = 61.26848 eV 1 --> A'' + e(133 -133) = 62.78912 eV 1 --> A' + e(134 -135) = 63.80414 eV 2 --> A' + e(134 -135) = 63.80414 eV 2 --> A'' + e(136 -136) = 64.11010 eV 1 --> A' + e(137 -137) = 64.26482 eV 1 --> A'' + e(138 -139) = 64.43190 eV 2 --> A' + e(138 -139) = 64.43190 eV 2 --> A'' + e(140 -141) = 64.78617 eV 2 --> A' + e(140 -141) = 64.78617 eV 2 --> A'' + e(142 -143) = 64.86997 eV 2 --> A' + e(142 -143) = 64.86997 eV 2 --> A'' + e(144 -144) = 64.92943 eV 1 --> A'' + e(145 -146) = 66.08237 eV 2 --> A' + e(145 -146) = 66.08237 eV 2 --> A'' + e(147 -147) = 66.61615 eV 1 --> A' + e(148 -149) = 66.81452 eV 2 --> A' + e(148 -149) = 66.81452 eV 2 --> A'' + e(150 -150) = 67.61289 eV 1 --> A' + e(151 -151) = 70.18844 eV 1 --> A' + e(152 -153) = 70.70537 eV 2 --> A' + e(152 -153) = 70.70537 eV 2 --> A'' + e(154 -155) = 71.91329 eV 2 --> A' + e(154 -155) = 71.91329 eV 2 --> A'' + e(156 -156) = 72.52894 eV 1 --> A' + e(157 -157) = 72.56394 eV 1 --> A'' + e(158 -158) = 72.59801 eV 1 --> A' + e(159 -159) = 72.81607 eV 1 --> A'' + e(160 -160) = 72.86602 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27500, 0.27500, 0.20000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.36519 eV 1 --> A' + e( 2 - 2) = -6.36505 eV 1 --> A' + e( 3 - 3) = -2.86191 eV 1 --> A' + e( 4 - 5) = -2.45436 eV 2 --> A' + e( 4 - 5) = -2.45436 eV 2 --> A'' + e( 6 - 7) = -1.68702 eV 2 --> A' + e( 6 - 7) = -1.68702 eV 2 --> A'' + e( 8 - 8) = -1.34503 eV 1 --> A' + e( 9 - 9) = 1.93599 eV 1 --> A' + e( 10 - 11) = 2.25842 eV 2 --> A' + e( 10 - 11) = 2.25842 eV 2 --> A'' + e( 12 - 13) = 2.97750 eV 2 --> A' + e( 12 - 13) = 2.97750 eV 2 --> A'' + e( 14 - 14) = 3.35672 eV 1 --> A' + e( 15 - 15) = 6.00386 eV 1 --> A' + e( 16 - 17) = 6.30064 eV 2 --> A' + e( 16 - 17) = 6.30064 eV 2 --> A'' + e( 18 - 18) = 6.80480 eV 1 --> A' + e( 19 - 19) = 6.80539 eV 1 --> A' + e( 20 - 21) = 6.91986 eV 2 --> A' + e( 20 - 21) = 6.91986 eV 2 --> A'' + e( 22 - 22) = 7.28965 eV 1 --> A' + e( 23 - 24) = 8.39259 eV 2 --> A' + e( 23 - 24) = 8.39259 eV 2 --> A'' + e( 25 - 26) = 8.44577 eV 2 --> A' + e( 25 - 26) = 8.44577 eV 2 --> A'' + e( 27 - 27) = 8.50404 eV 1 --> A'' + e( 28 - 28) = 8.56104 eV 1 --> A'' + e( 29 - 29) = 11.18923 eV 1 --> A' + e( 30 - 30) = 11.29338 eV 1 --> A'' + e( 31 - 31) = 11.78675 eV 1 --> A' + e( 32 - 32) = 11.89051 eV 1 --> A'' + e( 33 - 33) = 19.45725 eV 1 --> A' + e( 34 - 34) = 19.57936 eV 1 --> A' + e( 35 - 36) = 19.65428 eV 2 --> A' + e( 35 - 36) = 19.65428 eV 2 --> A'' + e( 37 - 38) = 19.71639 eV 2 --> A' + e( 37 - 38) = 19.71639 eV 2 --> A'' + e( 39 - 39) = 20.83166 eV 1 --> A' + e( 40 - 40) = 20.96932 eV 1 --> A'' + e( 41 - 41) = 21.55004 eV 1 --> A' + e( 42 - 42) = 21.66350 eV 1 --> A'' + e( 43 - 43) = 21.69363 eV 1 --> A' + e( 44 - 44) = 21.72738 eV 1 --> A' + e( 45 - 45) = 24.42906 eV 1 --> A' + e( 46 - 47) = 24.61680 eV 2 --> A' + e( 46 - 47) = 24.61680 eV 2 --> A'' + e( 48 - 49) = 25.12037 eV 2 --> A' + e( 48 - 49) = 25.12037 eV 2 --> A'' + e( 50 - 50) = 25.45334 eV 1 --> A' + e( 51 - 52) = 25.79722 eV 2 --> A' + e( 51 - 52) = 25.79722 eV 2 --> A'' + e( 53 - 54) = 25.97601 eV 2 --> A' + e( 53 - 54) = 25.97601 eV 2 --> A'' + e( 55 - 55) = 26.08386 eV 1 --> A'' + e( 56 - 56) = 26.34252 eV 1 --> A'' + e( 57 - 57) = 26.38361 eV 1 --> A' + e( 58 - 59) = 26.94134 eV 2 --> A' + e( 58 - 59) = 26.94134 eV 2 --> A'' + e( 60 - 60) = 27.10706 eV 1 --> A' + e( 61 - 62) = 27.25492 eV 2 --> A' + e( 61 - 62) = 27.25492 eV 2 --> A'' + e( 63 - 63) = 27.88977 eV 1 --> A' + e( 64 - 64) = 27.92807 eV 1 --> A' + e( 65 - 65) = 32.97962 eV 1 --> A' + e( 66 - 67) = 33.29752 eV 2 --> A' + e( 66 - 67) = 33.29752 eV 2 --> A'' + e( 68 - 69) = 34.00402 eV 2 --> A' + e( 68 - 69) = 34.00402 eV 2 --> A'' + e( 70 - 70) = 34.15001 eV 1 --> A' + e( 71 - 71) = 34.15490 eV 1 --> A' + e( 72 - 72) = 34.37145 eV 1 --> A' + e( 73 - 73) = 35.10246 eV 1 --> A' + e( 74 - 74) = 35.16751 eV 1 --> A'' + e( 75 - 75) = 36.51145 eV 1 --> A' + e( 76 - 76) = 36.62144 eV 1 --> A' + e( 77 - 78) = 36.71646 eV 2 --> A' + e( 77 - 78) = 36.71646 eV 2 --> A'' + e( 79 - 79) = 36.86226 eV 1 --> A'' + e( 80 - 81) = 37.17113 eV 2 --> A' + e( 80 - 81) = 37.17113 eV 2 --> A'' + e( 82 - 82) = 37.46516 eV 1 --> A' + e( 83 - 83) = 39.15203 eV 1 --> A' + e( 84 - 84) = 39.29424 eV 1 --> A' + e( 85 - 85) = 40.02572 eV 1 --> A'' + e( 86 - 87) = 40.68746 eV 2 --> A' + e( 86 - 87) = 40.68746 eV 2 --> A'' + e( 88 - 89) = 41.49393 eV 2 --> A' + e( 88 - 89) = 41.49393 eV 2 --> A'' + e( 90 - 90) = 41.84305 eV 1 --> A'' + e( 91 - 91) = 44.05971 eV 1 --> A' + e( 92 - 93) = 44.24220 eV 2 --> A' + e( 92 - 93) = 44.24220 eV 2 --> A'' + e( 94 - 95) = 44.60495 eV 2 --> A' + e( 94 - 95) = 44.60495 eV 2 --> A'' + e( 96 - 96) = 44.95869 eV 1 --> A' + e( 97 - 97) = 49.30797 eV 1 --> A'' + e( 98 - 99) = 49.72466 eV 2 --> A' + e( 98 - 99) = 49.72466 eV 2 --> A'' + e(100 -101) = 50.40951 eV 2 --> A' + e(100 -101) = 50.40951 eV 2 --> A'' + e(102 -102) = 50.63850 eV 1 --> A'' + e(103 -103) = 51.45005 eV 1 --> A' + e(104 -104) = 51.69433 eV 1 --> A'' + e(105 -105) = 53.22270 eV 1 --> A' + e(106 -106) = 53.55882 eV 1 --> A'' + e(107 -107) = 54.68104 eV 1 --> A' + e(108 -109) = 54.71154 eV 2 --> A' + e(108 -109) = 54.71154 eV 2 --> A'' + e(110 -111) = 55.08061 eV 2 --> A' + e(110 -111) = 55.08061 eV 2 --> A'' + e(112 -112) = 55.23817 eV 1 --> A' + e(113 -113) = 55.53866 eV 1 --> A' + e(114 -114) = 55.57210 eV 1 --> A'' + e(115 -115) = 56.63392 eV 1 --> A' + e(116 -116) = 56.78109 eV 1 --> A'' + e(117 -117) = 57.11728 eV 1 --> A' + e(118 -118) = 57.24796 eV 1 --> A' + e(119 -119) = 57.41553 eV 1 --> A'' + e(120 -121) = 57.52789 eV 2 --> A' + e(120 -121) = 57.52789 eV 2 --> A'' + e(122 -122) = 57.73505 eV 1 --> A' + e(123 -124) = 57.74732 eV 2 --> A' + e(123 -124) = 57.74732 eV 2 --> A'' + e(125 -125) = 57.89601 eV 1 --> A' + e(126 -126) = 58.23490 eV 1 --> A' + e(127 -127) = 58.30121 eV 1 --> A' + e(128 -129) = 58.63803 eV 2 --> A' + e(128 -129) = 58.63803 eV 2 --> A'' + e(130 -131) = 60.54549 eV 2 --> A' + e(130 -131) = 60.54549 eV 2 --> A'' + e(132 -132) = 61.61995 eV 1 --> A'' + e(133 -133) = 62.41248 eV 1 --> A' + e(134 -135) = 63.68492 eV 2 --> A' + e(134 -135) = 63.68492 eV 2 --> A'' + e(136 -136) = 63.85476 eV 1 --> A' + e(137 -137) = 64.20862 eV 1 --> A'' + e(138 -139) = 64.42851 eV 2 --> A' + e(138 -139) = 64.42851 eV 2 --> A'' + e(140 -141) = 64.72015 eV 2 --> A' + e(140 -141) = 64.72015 eV 2 --> A'' + e(142 -143) = 64.94573 eV 2 --> A' + e(142 -143) = 64.94573 eV 2 --> A'' + e(144 -144) = 65.00576 eV 1 --> A'' + e(145 -146) = 66.22493 eV 2 --> A' + e(145 -146) = 66.22493 eV 2 --> A'' + e(147 -147) = 66.87884 eV 1 --> A' + e(148 -149) = 66.97675 eV 2 --> A' + e(148 -149) = 66.97675 eV 2 --> A'' + e(150 -150) = 67.93097 eV 1 --> A' + e(151 -151) = 69.95998 eV 1 --> A' + e(152 -153) = 70.53640 eV 2 --> A' + e(152 -153) = 70.53640 eV 2 --> A'' + e(154 -155) = 71.97066 eV 2 --> A' + e(154 -155) = 71.97066 eV 2 --> A'' + e(156 -156) = 72.49996 eV 1 --> A'' + e(157 -157) = 72.54821 eV 1 --> A' + e(158 -158) = 72.69149 eV 1 --> A' + e(159 -159) = 72.80576 eV 1 --> A'' + e(160 -160) = 72.88158 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27917, 0.27917, 0.19167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.35282 eV 2 --> 2 A' + e( 3 - 3) = -2.98881 eV 1 --> A' + e( 4 - 5) = -2.51039 eV 2 --> A' + e( 4 - 5) = -2.51039 eV 2 --> A'' + e( 6 - 7) = -1.61671 eV 2 --> A' + e( 6 - 7) = -1.61671 eV 2 --> A'' + e( 8 - 8) = -1.23100 eV 1 --> A' + e( 9 - 9) = 1.84796 eV 1 --> A' + e( 10 - 11) = 2.21209 eV 2 --> A' + e( 10 - 11) = 2.21209 eV 2 --> A'' + e( 12 - 13) = 3.04950 eV 2 --> A' + e( 12 - 13) = 3.04950 eV 2 --> A'' + e( 14 - 14) = 3.49406 eV 1 --> A' + e( 15 - 15) = 5.90101 eV 1 --> A' + e( 16 - 17) = 6.24324 eV 2 --> A' + e( 16 - 17) = 6.24324 eV 2 --> A'' + e( 18 - 18) = 6.81068 eV 1 --> A' + e( 19 - 19) = 6.81173 eV 1 --> A' + e( 20 - 21) = 6.95394 eV 2 --> A' + e( 20 - 21) = 6.95394 eV 2 --> A'' + e( 22 - 22) = 7.39928 eV 1 --> A' + e( 23 - 24) = 8.35606 eV 2 --> A' + e( 23 - 24) = 8.35606 eV 2 --> A'' + e( 25 - 26) = 8.42925 eV 2 --> A' + e( 25 - 26) = 8.42925 eV 2 --> A'' + e( 27 - 27) = 8.51094 eV 1 --> A'' + e( 28 - 28) = 8.57717 eV 1 --> A'' + e( 29 - 29) = 11.08557 eV 1 --> A' + e( 30 - 30) = 11.22598 eV 1 --> A'' + e( 31 - 31) = 11.77822 eV 1 --> A' + e( 32 - 32) = 11.91872 eV 1 --> A'' + e( 33 - 33) = 19.44581 eV 1 --> A' + e( 34 - 34) = 19.59162 eV 1 --> A' + e( 35 - 36) = 19.70734 eV 2 --> A' + e( 35 - 36) = 19.70734 eV 2 --> A'' + e( 37 - 38) = 19.78227 eV 2 --> A' + e( 37 - 38) = 19.78227 eV 2 --> A'' + e( 39 - 39) = 20.75862 eV 1 --> A' + e( 40 - 40) = 20.94587 eV 1 --> A'' + e( 41 - 41) = 21.60748 eV 1 --> A' + e( 42 - 42) = 21.72854 eV 1 --> A' + e( 43 - 43) = 21.75233 eV 1 --> A'' + e( 44 - 44) = 21.78280 eV 1 --> A' + e( 45 - 45) = 24.37042 eV 1 --> A' + e( 46 - 47) = 24.57279 eV 2 --> A' + e( 46 - 47) = 24.57279 eV 2 --> A'' + e( 48 - 49) = 25.15057 eV 2 --> A' + e( 48 - 49) = 25.15057 eV 2 --> A'' + e( 50 - 50) = 25.55936 eV 1 --> A' + e( 51 - 52) = 25.69907 eV 2 --> A' + e( 51 - 52) = 25.69907 eV 2 --> A'' + e( 53 - 54) = 25.91484 eV 2 --> A' + e( 53 - 54) = 25.91484 eV 2 --> A'' + e( 55 - 55) = 26.04814 eV 1 --> A'' + e( 56 - 56) = 26.31895 eV 1 --> A' + e( 57 - 57) = 26.34876 eV 1 --> A'' + e( 58 - 59) = 26.99304 eV 2 --> A' + e( 58 - 59) = 26.99304 eV 2 --> A'' + e( 60 - 60) = 27.16547 eV 1 --> A' + e( 61 - 62) = 27.35483 eV 2 --> A' + e( 61 - 62) = 27.35483 eV 2 --> A'' + e( 63 - 63) = 27.83482 eV 1 --> A' + e( 64 - 64) = 27.89443 eV 1 --> A' + e( 65 - 65) = 32.84198 eV 1 --> A' + e( 66 - 67) = 33.20657 eV 2 --> A' + e( 66 - 67) = 33.20657 eV 2 --> A'' + e( 68 - 69) = 34.02919 eV 2 --> A' + e( 68 - 69) = 34.02919 eV 2 --> A'' + e( 70 - 70) = 34.16649 eV 1 --> A' + e( 71 - 71) = 34.17315 eV 1 --> A' + e( 72 - 72) = 34.45719 eV 1 --> A' + e( 73 - 73) = 34.97463 eV 1 --> A' + e( 74 - 74) = 35.04796 eV 1 --> A'' + e( 75 - 75) = 36.42153 eV 1 --> A' + e( 76 - 77) = 36.65440 eV 2 --> A' + e( 76 - 77) = 36.65440 eV 2 --> A'' + e( 78 - 78) = 36.68410 eV 1 --> A' + e( 79 - 79) = 37.02251 eV 1 --> A'' + e( 80 - 81) = 37.17726 eV 2 --> A' + e( 80 - 81) = 37.17726 eV 2 --> A'' + e( 82 - 82) = 37.53257 eV 1 --> A' + e( 83 - 83) = 39.24073 eV 1 --> A' + e( 84 - 84) = 39.45366 eV 1 --> A' + e( 85 - 85) = 39.84015 eV 1 --> A'' + e( 86 - 87) = 40.64942 eV 2 --> A' + e( 86 - 87) = 40.64942 eV 2 --> A'' + e( 88 - 89) = 41.53066 eV 2 --> A' + e( 88 - 89) = 41.53066 eV 2 --> A'' + e( 90 - 90) = 41.92824 eV 1 --> A'' + e( 91 - 91) = 44.00788 eV 1 --> A' + e( 92 - 93) = 44.23603 eV 2 --> A' + e( 92 - 93) = 44.23603 eV 2 --> A'' + e( 94 - 95) = 44.62004 eV 2 --> A' + e( 94 - 95) = 44.62004 eV 2 --> A'' + e( 96 - 96) = 45.05582 eV 1 --> A' + e( 97 - 97) = 49.29441 eV 1 --> A'' + e( 98 - 99) = 49.77907 eV 2 --> A' + e( 98 - 99) = 49.77907 eV 2 --> A'' + e(100 -101) = 50.56950 eV 2 --> A' + e(100 -101) = 50.56950 eV 2 --> A'' + e(102 -102) = 50.81220 eV 1 --> A'' + e(103 -103) = 51.23873 eV 1 --> A' + e(104 -104) = 51.55994 eV 1 --> A'' + e(105 -105) = 53.27353 eV 1 --> A' + e(106 -106) = 53.73425 eV 1 --> A'' + e(107 -108) = 54.61232 eV 2 --> A' + e(107 -108) = 54.61232 eV 2 --> A'' + e(109 -109) = 54.61259 eV 1 --> A' + e(110 -111) = 55.06594 eV 2 --> A' + e(110 -111) = 55.06594 eV 2 --> A'' + e(112 -112) = 55.23696 eV 1 --> A' + e(113 -113) = 55.43271 eV 1 --> A' + e(114 -114) = 55.46642 eV 1 --> A'' + e(115 -115) = 56.67753 eV 1 --> A' + e(116 -116) = 56.87246 eV 1 --> A'' + e(117 -117) = 57.07267 eV 1 --> A'' + e(118 -118) = 57.14022 eV 1 --> A' + e(119 -119) = 57.31003 eV 1 --> A' + e(120 -121) = 57.43622 eV 2 --> A' + e(120 -121) = 57.43622 eV 2 --> A'' + e(122 -123) = 57.73726 eV 2 --> A' + e(122 -123) = 57.73726 eV 2 --> A'' + e(124 -124) = 57.74164 eV 1 --> A' + e(125 -125) = 57.91660 eV 1 --> A' + e(126 -126) = 58.29524 eV 1 --> A' + e(127 -127) = 58.40546 eV 1 --> A' + e(128 -129) = 58.55161 eV 2 --> A' + e(128 -129) = 58.55161 eV 2 --> A'' + e(130 -131) = 60.69835 eV 2 --> A' + e(130 -131) = 60.69835 eV 2 --> A'' + e(132 -132) = 61.97033 eV 1 --> A'' + e(133 -133) = 62.03300 eV 1 --> A' + e(134 -135) = 63.57616 eV 2 --> A' + e(134 -135) = 63.57616 eV 2 --> A'' + e(136 -136) = 63.60333 eV 1 --> A' + e(137 -137) = 64.15543 eV 1 --> A'' + e(138 -139) = 64.43287 eV 2 --> A' + e(138 -139) = 64.43287 eV 2 --> A'' + e(140 -141) = 64.63721 eV 2 --> A' + e(140 -141) = 64.63721 eV 2 --> A'' + e(142 -143) = 65.02673 eV 2 --> A' + e(142 -143) = 65.02673 eV 2 --> A'' + e(144 -144) = 65.08412 eV 1 --> A'' + e(145 -146) = 66.39152 eV 2 --> A' + e(145 -146) = 66.39152 eV 2 --> A'' + e(147 -147) = 67.12060 eV 1 --> A' + e(148 -149) = 67.14220 eV 2 --> A' + e(148 -149) = 67.14220 eV 2 --> A'' + e(150 -150) = 68.23799 eV 1 --> A' + e(151 -151) = 69.75449 eV 1 --> A' + e(152 -153) = 70.36479 eV 2 --> A' + e(152 -153) = 70.36479 eV 2 --> A'' + e(154 -155) = 72.01627 eV 2 --> A' + e(154 -155) = 72.01627 eV 2 --> A'' + e(156 -156) = 72.42774 eV 1 --> A'' + e(157 -157) = 72.49667 eV 1 --> A' + e(158 -158) = 72.78916 eV 1 --> A'' + e(159 -160) = 72.81107 eV 2 --> A' + e(159 -160) = 72.81107 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28333, 0.28333, 0.18333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.33861 eV 2 --> 2 A' + e( 3 - 3) = -3.11486 eV 1 --> A' + e( 4 - 5) = -2.56502 eV 2 --> A' + e( 4 - 5) = -2.56502 eV 2 --> A'' + e( 6 - 7) = -1.54578 eV 2 --> A' + e( 6 - 7) = -1.54578 eV 2 --> A'' + e( 8 - 8) = -1.12248 eV 1 --> A' + e( 9 - 9) = 1.76811 eV 1 --> A' + e( 10 - 11) = 2.16791 eV 2 --> A' + e( 10 - 11) = 2.16791 eV 2 --> A'' + e( 12 - 13) = 3.12296 eV 2 --> A' + e( 12 - 13) = 3.12296 eV 2 --> A'' + e( 14 - 14) = 3.63340 eV 1 --> A' + e( 15 - 15) = 5.79940 eV 1 --> A' + e( 16 - 17) = 6.18565 eV 2 --> A' + e( 16 - 17) = 6.18565 eV 2 --> A'' + e( 18 - 18) = 6.81697 eV 1 --> A' + e( 19 - 19) = 6.81892 eV 1 --> A' + e( 20 - 21) = 6.98183 eV 2 --> A' + e( 20 - 21) = 6.98183 eV 2 --> A'' + e( 22 - 22) = 7.50903 eV 1 --> A' + e( 23 - 24) = 8.31427 eV 2 --> A' + e( 23 - 24) = 8.31427 eV 2 --> A'' + e( 25 - 26) = 8.41337 eV 2 --> A' + e( 25 - 26) = 8.41337 eV 2 --> A'' + e( 27 - 27) = 8.51990 eV 1 --> A'' + e( 28 - 28) = 8.59506 eV 1 --> A'' + e( 29 - 29) = 10.97472 eV 1 --> A' + e( 30 - 30) = 11.15669 eV 1 --> A'' + e( 31 - 31) = 11.76092 eV 1 --> A' + e( 32 - 32) = 11.94314 eV 1 --> A'' + e( 33 - 33) = 19.43362 eV 1 --> A' + e( 34 - 34) = 19.60472 eV 1 --> A' + e( 35 - 36) = 19.76809 eV 2 --> A' + e( 35 - 36) = 19.76809 eV 2 --> A'' + e( 37 - 38) = 19.85676 eV 2 --> A' + e( 37 - 38) = 19.85676 eV 2 --> A'' + e( 39 - 39) = 20.68451 eV 1 --> A' + e( 40 - 40) = 20.92752 eV 1 --> A'' + e( 41 - 41) = 21.66668 eV 1 --> A' + e( 42 - 42) = 21.76349 eV 1 --> A' + e( 43 - 43) = 21.84504 eV 1 --> A'' + e( 44 - 44) = 21.84674 eV 1 --> A' + e( 45 - 45) = 24.31682 eV 1 --> A' + e( 46 - 47) = 24.52765 eV 2 --> A' + e( 46 - 47) = 24.52765 eV 2 --> A'' + e( 48 - 49) = 25.17184 eV 2 --> A' + e( 48 - 49) = 25.17184 eV 2 --> A'' + e( 50 - 51) = 25.60289 eV 2 --> A' + e( 50 - 51) = 25.60289 eV 2 --> A'' + e( 52 - 52) = 25.66753 eV 1 --> A' + e( 53 - 54) = 25.86025 eV 2 --> A' + e( 53 - 54) = 25.86025 eV 2 --> A'' + e( 55 - 55) = 26.01027 eV 1 --> A'' + e( 56 - 56) = 26.25344 eV 1 --> A' + e( 57 - 57) = 26.35243 eV 1 --> A'' + e( 58 - 59) = 27.04222 eV 2 --> A' + e( 58 - 59) = 27.04222 eV 2 --> A'' + e( 60 - 60) = 27.22227 eV 1 --> A' + e( 61 - 62) = 27.45208 eV 2 --> A' + e( 61 - 62) = 27.45208 eV 2 --> A'' + e( 63 - 63) = 27.76939 eV 1 --> A' + e( 64 - 64) = 27.85756 eV 1 --> A' + e( 65 - 65) = 32.70132 eV 1 --> A' + e( 66 - 67) = 33.10848 eV 2 --> A' + e( 66 - 67) = 33.10848 eV 2 --> A'' + e( 68 - 69) = 34.04942 eV 2 --> A' + e( 68 - 69) = 34.04942 eV 2 --> A'' + e( 70 - 70) = 34.18444 eV 1 --> A' + e( 71 - 71) = 34.19281 eV 1 --> A' + e( 72 - 72) = 34.53714 eV 1 --> A' + e( 73 - 73) = 34.85523 eV 1 --> A' + e( 74 - 74) = 34.93214 eV 1 --> A'' + e( 75 - 75) = 36.33103 eV 1 --> A' + e( 76 - 77) = 36.59019 eV 2 --> A' + e( 76 - 77) = 36.59019 eV 2 --> A'' + e( 78 - 78) = 36.73311 eV 1 --> A' + e( 79 - 80) = 37.17721 eV 2 --> A' + e( 79 - 80) = 37.17721 eV 2 --> A'' + e( 81 - 81) = 37.18535 eV 1 --> A'' + e( 82 - 82) = 37.59653 eV 1 --> A' + e( 83 - 83) = 39.33878 eV 1 --> A' + e( 84 - 84) = 39.63636 eV 1 --> A' + e( 85 - 85) = 39.65386 eV 1 --> A'' + e( 86 - 87) = 40.62010 eV 2 --> A' + e( 86 - 87) = 40.62010 eV 2 --> A'' + e( 88 - 89) = 41.54994 eV 2 --> A' + e( 88 - 89) = 41.54994 eV 2 --> A'' + e( 90 - 90) = 41.99904 eV 1 --> A'' + e( 91 - 91) = 43.95921 eV 1 --> A' + e( 92 - 93) = 44.24540 eV 2 --> A' + e( 92 - 93) = 44.24540 eV 2 --> A'' + e( 94 - 95) = 44.63285 eV 2 --> A' + e( 94 - 95) = 44.63285 eV 2 --> A'' + e( 96 - 96) = 45.15582 eV 1 --> A' + e( 97 - 97) = 49.30004 eV 1 --> A'' + e( 98 - 99) = 49.84728 eV 2 --> A' + e( 98 - 99) = 49.84728 eV 2 --> A'' + e(100 -101) = 50.74014 eV 2 --> A' + e(100 -101) = 50.74014 eV 2 --> A'' + e(102 -102) = 50.99047 eV 1 --> A'' + e(103 -103) = 51.02349 eV 1 --> A' + e(104 -104) = 51.42888 eV 1 --> A'' + e(105 -105) = 53.30913 eV 1 --> A' + e(106 -106) = 53.91260 eV 1 --> A'' + e(107 -108) = 54.50045 eV 2 --> A' + e(107 -108) = 54.50045 eV 2 --> A'' + e(109 -109) = 54.54457 eV 1 --> A' + e(110 -111) = 55.04777 eV 2 --> A' + e(110 -111) = 55.04777 eV 2 --> A'' + e(112 -112) = 55.22475 eV 1 --> A' + e(113 -113) = 55.32589 eV 1 --> A' + e(114 -114) = 55.36114 eV 1 --> A'' + e(115 -115) = 56.71388 eV 1 --> A' + e(116 -116) = 56.73178 eV 1 --> A'' + e(117 -117) = 56.96053 eV 1 --> A'' + e(118 -118) = 57.15512 eV 1 --> A' + e(119 -120) = 57.33087 eV 2 --> A' + e(119 -120) = 57.33087 eV 2 --> A'' + e(121 -121) = 57.37006 eV 1 --> A' + e(122 -123) = 57.72684 eV 2 --> A' + e(122 -123) = 57.72684 eV 2 --> A'' + e(124 -124) = 57.75162 eV 1 --> A' + e(125 -125) = 57.93431 eV 1 --> A' + e(126 -126) = 58.36804 eV 1 --> A' + e(127 -128) = 58.48198 eV 2 --> A' + e(127 -128) = 58.48198 eV 2 --> A'' + e(129 -129) = 58.53628 eV 1 --> A' + e(130 -131) = 60.83902 eV 2 --> A' + e(130 -131) = 60.83902 eV 2 --> A'' + e(132 -132) = 61.65207 eV 1 --> A' + e(133 -133) = 62.31817 eV 1 --> A'' + e(134 -134) = 63.36071 eV 1 --> A' + e(135 -136) = 63.47829 eV 2 --> A' + e(135 -136) = 63.47829 eV 2 --> A'' + e(137 -137) = 64.10618 eV 1 --> A'' + e(138 -139) = 64.43728 eV 2 --> A' + e(138 -139) = 64.43728 eV 2 --> A'' + e(140 -141) = 64.55536 eV 2 --> A' + e(140 -141) = 64.55536 eV 2 --> A'' + e(142 -143) = 65.11168 eV 2 --> A' + e(142 -143) = 65.11168 eV 2 --> A'' + e(144 -144) = 65.16460 eV 1 --> A'' + e(145 -146) = 66.56913 eV 2 --> A' + e(145 -146) = 66.56913 eV 2 --> A'' + e(147 -148) = 67.30994 eV 2 --> A' + e(147 -148) = 67.30994 eV 2 --> A'' + e(149 -149) = 67.32623 eV 1 --> A' + e(150 -150) = 68.52712 eV 1 --> A' + e(151 -151) = 69.58355 eV 1 --> A' + e(152 -153) = 70.19071 eV 2 --> A' + e(152 -153) = 70.19071 eV 2 --> A'' + e(154 -155) = 72.04920 eV 2 --> A' + e(154 -155) = 72.04920 eV 2 --> A'' + e(156 -156) = 72.34750 eV 1 --> A'' + e(157 -157) = 72.43823 eV 1 --> A' + e(158 -159) = 72.70695 eV 2 --> A' + e(158 -159) = 72.70695 eV 2 --> A'' + e(160 -160) = 72.76568 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28750, 0.28750, 0.17500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.32256 eV 2 --> 2 A' + e( 3 - 3) = -3.23983 eV 1 --> A' + e( 4 - 5) = -2.61823 eV 2 --> A' + e( 4 - 5) = -2.61823 eV 2 --> A'' + e( 6 - 7) = -1.47433 eV 2 --> A' + e( 6 - 7) = -1.47433 eV 2 --> A'' + e( 8 - 8) = -1.02114 eV 1 --> A' + e( 9 - 9) = 1.69776 eV 1 --> A' + e( 10 - 11) = 2.12600 eV 2 --> A' + e( 10 - 11) = 2.12600 eV 2 --> A'' + e( 12 - 13) = 3.19793 eV 2 --> A' + e( 12 - 13) = 3.19793 eV 2 --> A'' + e( 14 - 14) = 3.77466 eV 1 --> A' + e( 15 - 15) = 5.69895 eV 1 --> A' + e( 16 - 17) = 6.12791 eV 2 --> A' + e( 16 - 17) = 6.12791 eV 2 --> A'' + e( 18 - 18) = 6.82434 eV 1 --> A' + e( 19 - 19) = 6.82705 eV 1 --> A' + e( 20 - 21) = 7.00208 eV 2 --> A' + e( 20 - 21) = 7.00208 eV 2 --> A'' + e( 22 - 22) = 7.61900 eV 1 --> A' + e( 23 - 24) = 8.26754 eV 2 --> A' + e( 23 - 24) = 8.26754 eV 2 --> A'' + e( 25 - 26) = 8.39883 eV 2 --> A' + e( 25 - 26) = 8.39883 eV 2 --> A'' + e( 27 - 27) = 8.52961 eV 1 --> A'' + e( 28 - 28) = 8.61477 eV 1 --> A'' + e( 29 - 29) = 10.85731 eV 1 --> A' + e( 30 - 30) = 11.08555 eV 1 --> A'' + e( 31 - 31) = 11.73542 eV 1 --> A' + e( 32 - 32) = 11.96376 eV 1 --> A'' + e( 33 - 33) = 19.42077 eV 1 --> A' + e( 34 - 34) = 19.61890 eV 1 --> A' + e( 35 - 36) = 19.83566 eV 2 --> A' + e( 35 - 36) = 19.83566 eV 2 --> A'' + e( 37 - 38) = 19.93971 eV 2 --> A' + e( 37 - 38) = 19.93971 eV 2 --> A'' + e( 39 - 39) = 20.60944 eV 1 --> A' + e( 40 - 40) = 20.91456 eV 1 --> A'' + e( 41 - 41) = 21.72858 eV 1 --> A' + e( 42 - 42) = 21.79888 eV 1 --> A' + e( 43 - 43) = 21.91789 eV 1 --> A' + e( 44 - 44) = 21.94191 eV 1 --> A'' + e( 45 - 45) = 24.26859 eV 1 --> A' + e( 46 - 47) = 24.48085 eV 2 --> A' + e( 46 - 47) = 24.48085 eV 2 --> A'' + e( 48 - 49) = 25.18029 eV 2 --> A' + e( 48 - 49) = 25.18029 eV 2 --> A'' + e( 50 - 51) = 25.51006 eV 2 --> A' + e( 50 - 51) = 25.51006 eV 2 --> A'' + e( 52 - 52) = 25.77667 eV 1 --> A' + e( 53 - 54) = 25.81700 eV 2 --> A' + e( 53 - 54) = 25.81700 eV 2 --> A'' + e( 55 - 55) = 25.97025 eV 1 --> A'' + e( 56 - 56) = 26.18923 eV 1 --> A' + e( 57 - 57) = 26.35345 eV 1 --> A'' + e( 58 - 59) = 27.08802 eV 2 --> A' + e( 58 - 59) = 27.08802 eV 2 --> A'' + e( 60 - 60) = 27.27874 eV 1 --> A' + e( 61 - 62) = 27.54478 eV 2 --> A' + e( 61 - 62) = 27.54478 eV 2 --> A'' + e( 63 - 63) = 27.69506 eV 1 --> A' + e( 64 - 64) = 27.81796 eV 1 --> A' + e( 65 - 65) = 32.55604 eV 1 --> A' + e( 66 - 67) = 33.00701 eV 2 --> A' + e( 66 - 67) = 33.00701 eV 2 --> A'' + e( 68 - 69) = 34.06527 eV 2 --> A' + e( 68 - 69) = 34.06527 eV 2 --> A'' + e( 70 - 70) = 34.20405 eV 1 --> A' + e( 71 - 71) = 34.21502 eV 1 --> A' + e( 72 - 72) = 34.61256 eV 1 --> A' + e( 73 - 73) = 34.74494 eV 1 --> A' + e( 74 - 74) = 34.82020 eV 1 --> A'' + e( 75 - 75) = 36.24143 eV 1 --> A' + e( 76 - 77) = 36.52368 eV 2 --> A' + e( 76 - 77) = 36.52368 eV 2 --> A'' + e( 78 - 78) = 36.77096 eV 1 --> A' + e( 79 - 80) = 37.17173 eV 2 --> A' + e( 79 - 80) = 37.17173 eV 2 --> A'' + e( 81 - 81) = 37.35060 eV 1 --> A'' + e( 82 - 82) = 37.65780 eV 1 --> A' + e( 83 - 83) = 39.44554 eV 1 --> A' + e( 84 - 84) = 39.46702 eV 1 --> A'' + e( 85 - 85) = 39.84019 eV 1 --> A' + e( 86 - 87) = 40.59975 eV 2 --> A' + e( 86 - 87) = 40.59975 eV 2 --> A'' + e( 88 - 89) = 41.55008 eV 2 --> A' + e( 88 - 89) = 41.55008 eV 2 --> A'' + e( 90 - 90) = 42.05521 eV 1 --> A'' + e( 91 - 91) = 43.91389 eV 1 --> A' + e( 92 - 93) = 44.27285 eV 2 --> A' + e( 92 - 93) = 44.27285 eV 2 --> A'' + e( 94 - 95) = 44.64420 eV 2 --> A' + e( 94 - 95) = 44.64420 eV 2 --> A'' + e( 96 - 96) = 45.25832 eV 1 --> A' + e( 97 - 97) = 49.32507 eV 1 --> A'' + e( 98 - 99) = 49.92749 eV 2 --> A' + e( 98 - 99) = 49.92749 eV 2 --> A'' + e(100 -100) = 50.80522 eV 1 --> A' + e(101 -102) = 50.91980 eV 2 --> A' + e(101 -102) = 50.91980 eV 2 --> A'' + e(103 -103) = 51.17237 eV 1 --> A'' + e(104 -104) = 51.30133 eV 1 --> A'' + e(105 -105) = 53.33110 eV 1 --> A' + e(106 -106) = 54.09384 eV 1 --> A'' + e(107 -108) = 54.37672 eV 2 --> A' + e(107 -108) = 54.37672 eV 2 --> A'' + e(109 -109) = 54.47774 eV 1 --> A' + e(110 -111) = 55.02686 eV 2 --> A' + e(110 -111) = 55.02686 eV 2 --> A'' + e(112 -112) = 55.19948 eV 1 --> A' + e(113 -113) = 55.22139 eV 1 --> A' + e(114 -114) = 55.25536 eV 1 --> A'' + e(115 -115) = 56.39304 eV 1 --> A'' + e(116 -116) = 56.74523 eV 1 --> A' + e(117 -117) = 57.04583 eV 1 --> A'' + e(118 -118) = 57.16259 eV 1 --> A' + e(119 -120) = 57.21510 eV 2 --> A' + e(119 -120) = 57.21510 eV 2 --> A'' + e(121 -121) = 57.42094 eV 1 --> A' + e(122 -123) = 57.71670 eV 2 --> A' + e(122 -123) = 57.71670 eV 2 --> A'' + e(124 -124) = 57.76637 eV 1 --> A' + e(125 -125) = 57.94933 eV 1 --> A' + e(126 -127) = 58.42583 eV 2 --> A' + e(126 -127) = 58.42583 eV 2 --> A'' + e(128 -128) = 58.45348 eV 1 --> A' + e(129 -129) = 58.69354 eV 1 --> A' + e(130 -131) = 60.96604 eV 2 --> A' + e(130 -131) = 60.96604 eV 2 --> A'' + e(132 -132) = 61.27081 eV 1 --> A' + e(133 -133) = 62.65990 eV 1 --> A'' + e(134 -134) = 63.12946 eV 1 --> A' + e(135 -136) = 63.39138 eV 2 --> A' + e(135 -136) = 63.39138 eV 2 --> A'' + e(137 -137) = 64.06253 eV 1 --> A'' + e(138 -139) = 64.39857 eV 2 --> A' + e(138 -139) = 64.39857 eV 2 --> A'' + e(140 -141) = 64.52470 eV 2 --> A' + e(140 -141) = 64.52470 eV 2 --> A'' + e(142 -143) = 65.20049 eV 2 --> A' + e(142 -143) = 65.20049 eV 2 --> A'' + e(144 -144) = 65.24736 eV 1 --> A'' + e(145 -146) = 66.74898 eV 2 --> A' + e(145 -146) = 66.74898 eV 2 --> A'' + e(147 -147) = 67.47728 eV 1 --> A' + e(148 -149) = 67.47911 eV 2 --> A' + e(148 -149) = 67.47911 eV 2 --> A'' + e(150 -150) = 68.79026 eV 1 --> A' + e(151 -151) = 69.46380 eV 1 --> A' + e(152 -153) = 70.01588 eV 2 --> A' + e(152 -153) = 70.01588 eV 2 --> A'' + e(154 -155) = 72.06769 eV 2 --> A' + e(154 -155) = 72.06769 eV 2 --> A'' + e(156 -156) = 72.25744 eV 1 --> A'' + e(157 -157) = 72.37541 eV 1 --> A' + e(158 -159) = 72.59781 eV 2 --> A' + e(158 -159) = 72.59781 eV 2 --> A'' + e(160 -160) = 72.73555 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.29167, 0.29167, 0.16667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.30464 eV 2 --> 2 A' + e( 3 - 3) = -3.36389 eV 1 --> A' + e( 4 - 5) = -2.66996 eV 2 --> A' + e( 4 - 5) = -2.66996 eV 2 --> A'' + e( 6 - 7) = -1.40238 eV 2 --> A' + e( 6 - 7) = -1.40238 eV 2 --> A'' + e( 8 - 8) = -0.92807 eV 1 --> A' + e( 9 - 9) = 1.63848 eV 1 --> A' + e( 10 - 11) = 2.08668 eV 2 --> A' + e( 10 - 11) = 2.08668 eV 2 --> A'' + e( 12 - 13) = 3.27438 eV 2 --> A' + e( 12 - 13) = 3.27438 eV 2 --> A'' + e( 14 - 14) = 3.91770 eV 1 --> A' + e( 15 - 15) = 5.59911 eV 1 --> A' + e( 16 - 17) = 6.07036 eV 2 --> A' + e( 16 - 17) = 6.07036 eV 2 --> A'' + e( 18 - 18) = 6.83241 eV 1 --> A' + e( 19 - 19) = 6.83610 eV 1 --> A' + e( 20 - 21) = 7.01430 eV 2 --> A' + e( 20 - 21) = 7.01430 eV 2 --> A'' + e( 22 - 22) = 7.72878 eV 1 --> A' + e( 23 - 24) = 8.21725 eV 2 --> A' + e( 23 - 24) = 8.21725 eV 2 --> A'' + e( 25 - 26) = 8.38877 eV 2 --> A' + e( 25 - 26) = 8.38877 eV 2 --> A'' + e( 27 - 27) = 8.54097 eV 1 --> A'' + e( 28 - 28) = 8.63618 eV 1 --> A'' + e( 29 - 29) = 10.73373 eV 1 --> A' + e( 30 - 30) = 11.01279 eV 1 --> A'' + e( 31 - 31) = 11.70137 eV 1 --> A' + e( 32 - 32) = 11.98058 eV 1 --> A'' + e( 33 - 33) = 19.40673 eV 1 --> A' + e( 34 - 34) = 19.63367 eV 1 --> A' + e( 35 - 36) = 19.91043 eV 2 --> A' + e( 35 - 36) = 19.91043 eV 2 --> A'' + e( 37 - 38) = 20.03097 eV 2 --> A' + e( 37 - 38) = 20.03097 eV 2 --> A'' + e( 39 - 39) = 20.53183 eV 1 --> A' + e( 40 - 40) = 20.90691 eV 1 --> A'' + e( 41 - 41) = 21.79148 eV 1 --> A' + e( 42 - 42) = 21.83602 eV 1 --> A' + e( 43 - 43) = 21.99632 eV 1 --> A' + e( 44 - 44) = 22.04257 eV 1 --> A'' + e( 45 - 45) = 24.22555 eV 1 --> A' + e( 46 - 47) = 24.43189 eV 2 --> A' + e( 46 - 47) = 24.43189 eV 2 --> A'' + e( 48 - 49) = 25.17183 eV 2 --> A' + e( 48 - 49) = 25.17183 eV 2 --> A'' + e( 50 - 51) = 25.42197 eV 2 --> A' + e( 50 - 51) = 25.42197 eV 2 --> A'' + e( 52 - 53) = 25.78990 eV 2 --> A' + e( 52 - 53) = 25.78990 eV 2 --> A'' + e( 54 - 54) = 25.88751 eV 1 --> A' + e( 55 - 55) = 25.92805 eV 1 --> A'' + e( 56 - 56) = 26.12195 eV 1 --> A' + e( 57 - 57) = 26.35173 eV 1 --> A'' + e( 58 - 59) = 27.13211 eV 2 --> A' + e( 58 - 59) = 27.13211 eV 2 --> A'' + e( 60 - 60) = 27.33523 eV 1 --> A' + e( 61 - 61) = 27.61102 eV 1 --> A' + e( 62 - 63) = 27.63474 eV 2 --> A' + e( 62 - 63) = 27.63474 eV 2 --> A'' + e( 64 - 64) = 27.77606 eV 1 --> A' + e( 65 - 65) = 32.40939 eV 1 --> A' + e( 66 - 67) = 32.90321 eV 2 --> A' + e( 66 - 67) = 32.90321 eV 2 --> A'' + e( 68 - 69) = 34.07713 eV 2 --> A' + e( 68 - 69) = 34.07713 eV 2 --> A'' + e( 70 - 70) = 34.22508 eV 1 --> A' + e( 71 - 71) = 34.23798 eV 1 --> A' + e( 72 - 72) = 34.64528 eV 1 --> A' + e( 73 - 73) = 34.68000 eV 1 --> A' + e( 74 - 74) = 34.71223 eV 1 --> A'' + e( 75 - 75) = 36.15082 eV 1 --> A' + e( 76 - 77) = 36.45613 eV 2 --> A' + e( 76 - 77) = 36.45613 eV 2 --> A'' + e( 78 - 78) = 36.79974 eV 1 --> A' + e( 79 - 80) = 37.16129 eV 2 --> A' + e( 79 - 80) = 37.16129 eV 2 --> A'' + e( 81 - 81) = 37.51823 eV 1 --> A'' + e( 82 - 82) = 37.71659 eV 1 --> A' + e( 83 - 83) = 39.28067 eV 1 --> A'' + e( 84 - 84) = 39.56070 eV 1 --> A' + e( 85 - 85) = 40.06269 eV 1 --> A' + e( 86 - 87) = 40.58852 eV 2 --> A' + e( 86 - 87) = 40.58852 eV 2 --> A'' + e( 88 - 89) = 41.53092 eV 2 --> A' + e( 88 - 89) = 41.53092 eV 2 --> A'' + e( 90 - 90) = 42.09671 eV 1 --> A'' + e( 91 - 91) = 43.87103 eV 1 --> A' + e( 92 - 93) = 44.31977 eV 2 --> A' + e( 92 - 93) = 44.31977 eV 2 --> A'' + e( 94 - 95) = 44.65494 eV 2 --> A' + e( 94 - 95) = 44.65494 eV 2 --> A'' + e( 96 - 96) = 45.36317 eV 1 --> A' + e( 97 - 97) = 49.36934 eV 1 --> A'' + e( 98 - 99) = 50.01836 eV 2 --> A' + e( 98 - 99) = 50.01836 eV 2 --> A'' + e(100 -100) = 50.58466 eV 1 --> A' + e(101 -102) = 51.10727 eV 2 --> A' + e(101 -102) = 51.10727 eV 2 --> A'' + e(103 -103) = 51.17725 eV 1 --> A'' + e(104 -104) = 51.35697 eV 1 --> A'' + e(105 -105) = 53.34044 eV 1 --> A' + e(106 -107) = 54.24249 eV 2 --> A' + e(106 -107) = 54.24249 eV 2 --> A'' + e(108 -108) = 54.27793 eV 1 --> A'' + e(109 -109) = 54.41260 eV 1 --> A' + e(110 -111) = 55.00440 eV 2 --> A' + e(110 -111) = 55.00440 eV 2 --> A'' + e(112 -112) = 55.11949 eV 1 --> A' + e(113 -113) = 55.14974 eV 1 --> A'' + e(114 -114) = 55.16121 eV 1 --> A' + e(115 -115) = 56.05659 eV 1 --> A'' + e(116 -116) = 56.76709 eV 1 --> A' + e(117 -118) = 57.09253 eV 2 --> A' + e(117 -118) = 57.09253 eV 2 --> A'' + e(119 -119) = 57.12809 eV 1 --> A'' + e(120 -120) = 57.16220 eV 1 --> A' + e(121 -121) = 57.46680 eV 1 --> A' + e(122 -123) = 57.70749 eV 2 --> A' + e(122 -123) = 57.70749 eV 2 --> A'' + e(124 -124) = 57.78241 eV 1 --> A' + e(125 -125) = 57.96129 eV 1 --> A' + e(126 -127) = 58.38128 eV 2 --> A' + e(126 -127) = 58.38128 eV 2 --> A'' + e(128 -128) = 58.55126 eV 1 --> A' + e(129 -129) = 58.87461 eV 1 --> A' + e(130 -130) = 60.89009 eV 1 --> A' + e(131 -132) = 61.07846 eV 2 --> A' + e(131 -132) = 61.07846 eV 2 --> A'' + e(133 -133) = 62.91045 eV 1 --> A' + e(134 -134) = 62.99188 eV 1 --> A'' + e(135 -136) = 63.31634 eV 2 --> A' + e(135 -136) = 63.31634 eV 2 --> A'' + e(137 -137) = 64.02907 eV 1 --> A'' + e(138 -139) = 64.31169 eV 2 --> A' + e(138 -139) = 64.31169 eV 2 --> A'' + e(140 -141) = 64.55513 eV 2 --> A' + e(140 -141) = 64.55513 eV 2 --> A'' + e(142 -143) = 65.29393 eV 2 --> A' + e(142 -143) = 65.29393 eV 2 --> A'' + e(144 -144) = 65.33248 eV 1 --> A'' + e(145 -146) = 66.92514 eV 2 --> A' + e(145 -146) = 66.92514 eV 2 --> A'' + e(147 -147) = 67.55666 eV 1 --> A' + e(148 -149) = 67.64945 eV 2 --> A' + e(148 -149) = 67.64945 eV 2 --> A'' + e(150 -150) = 69.01771 eV 1 --> A' + e(151 -151) = 69.41179 eV 1 --> A' + e(152 -153) = 69.84408 eV 2 --> A' + e(152 -153) = 69.84408 eV 2 --> A'' + e(154 -155) = 72.07372 eV 2 --> A' + e(154 -155) = 72.07372 eV 2 --> A'' + e(156 -156) = 72.15775 eV 1 --> A'' + e(157 -157) = 72.30852 eV 1 --> A' + e(158 -159) = 72.48647 eV 2 --> A' + e(158 -159) = 72.48647 eV 2 --> A'' + e(160 -160) = 72.69865 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.29583, 0.29583, 0.15833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.28483 eV 1 --> A' + e( 2 - 2) = -6.28473 eV 1 --> A' + e( 3 - 3) = -3.48684 eV 1 --> A' + e( 4 - 5) = -2.72021 eV 2 --> A' + e( 4 - 5) = -2.72021 eV 2 --> A'' + e( 6 - 7) = -1.33035 eV 2 --> A' + e( 6 - 7) = -1.33035 eV 2 --> A'' + e( 8 - 8) = -0.84533 eV 1 --> A' + e( 9 - 9) = 1.59204 eV 1 --> A' + e( 10 - 11) = 2.04978 eV 2 --> A' + e( 10 - 11) = 2.04978 eV 2 --> A'' + e( 12 - 13) = 3.35222 eV 2 --> A' + e( 12 - 13) = 3.35222 eV 2 --> A'' + e( 14 - 14) = 4.06244 eV 1 --> A' + e( 15 - 15) = 5.50047 eV 1 --> A' + e( 16 - 17) = 6.01278 eV 2 --> A' + e( 16 - 17) = 6.01278 eV 2 --> A'' + e( 18 - 18) = 6.84118 eV 1 --> A' + e( 19 - 19) = 6.84604 eV 1 --> A' + e( 20 - 21) = 7.01706 eV 2 --> A' + e( 20 - 21) = 7.01706 eV 2 --> A'' + e( 22 - 22) = 7.83849 eV 1 --> A' + e( 23 - 24) = 8.16117 eV 2 --> A' + e( 23 - 24) = 8.16117 eV 2 --> A'' + e( 25 - 26) = 8.38369 eV 2 --> A' + e( 25 - 26) = 8.38369 eV 2 --> A'' + e( 27 - 27) = 8.55397 eV 1 --> A'' + e( 28 - 28) = 8.65935 eV 1 --> A'' + e( 29 - 29) = 10.60439 eV 1 --> A' + e( 30 - 30) = 10.93856 eV 1 --> A'' + e( 31 - 31) = 11.65937 eV 1 --> A' + e( 32 - 32) = 11.99359 eV 1 --> A'' + e( 33 - 33) = 19.39163 eV 1 --> A' + e( 34 - 34) = 19.64940 eV 1 --> A' + e( 35 - 36) = 19.99148 eV 2 --> A' + e( 35 - 36) = 19.99148 eV 2 --> A'' + e( 37 - 38) = 20.12965 eV 2 --> A' + e( 37 - 38) = 20.12965 eV 2 --> A'' + e( 39 - 39) = 20.45298 eV 1 --> A' + e( 40 - 40) = 20.90450 eV 1 --> A'' + e( 41 - 41) = 21.84595 eV 1 --> A' + e( 42 - 42) = 21.88391 eV 1 --> A' + e( 43 - 43) = 22.08176 eV 1 --> A' + e( 44 - 44) = 22.14686 eV 1 --> A'' + e( 45 - 45) = 24.18798 eV 1 --> A' + e( 46 - 47) = 24.37999 eV 2 --> A' + e( 46 - 47) = 24.37999 eV 2 --> A'' + e( 48 - 49) = 25.14377 eV 2 --> A' + e( 48 - 49) = 25.14377 eV 2 --> A'' + e( 50 - 51) = 25.33984 eV 2 --> A' + e( 50 - 51) = 25.33984 eV 2 --> A'' + e( 52 - 53) = 25.78130 eV 2 --> A' + e( 52 - 53) = 25.78130 eV 2 --> A'' + e( 54 - 54) = 25.88367 eV 1 --> A'' + e( 55 - 55) = 25.99941 eV 1 --> A' + e( 56 - 56) = 26.05374 eV 1 --> A' + e( 57 - 57) = 26.34719 eV 1 --> A'' + e( 58 - 59) = 27.17300 eV 2 --> A' + e( 58 - 59) = 27.17300 eV 2 --> A'' + e( 60 - 60) = 27.39171 eV 1 --> A' + e( 61 - 61) = 27.51741 eV 1 --> A' + e( 62 - 63) = 27.71861 eV 2 --> A' + e( 62 - 63) = 27.71861 eV 2 --> A'' + e( 64 - 64) = 27.73232 eV 1 --> A' + e( 65 - 65) = 32.26116 eV 1 --> A' + e( 66 - 67) = 32.79705 eV 2 --> A' + e( 66 - 67) = 32.79705 eV 2 --> A'' + e( 68 - 69) = 34.08511 eV 2 --> A' + e( 68 - 69) = 34.08511 eV 2 --> A'' + e( 70 - 70) = 34.24726 eV 1 --> A' + e( 71 - 71) = 34.25939 eV 1 --> A' + e( 72 - 72) = 34.55884 eV 1 --> A' + e( 73 - 73) = 34.60834 eV 1 --> A'' + e( 74 - 74) = 34.74055 eV 1 --> A' + e( 75 - 75) = 36.06097 eV 1 --> A' + e( 76 - 77) = 36.38733 eV 2 --> A' + e( 76 - 77) = 36.38733 eV 2 --> A'' + e( 78 - 78) = 36.82143 eV 1 --> A' + e( 79 - 80) = 37.14609 eV 2 --> A' + e( 79 - 80) = 37.14609 eV 2 --> A'' + e( 81 - 81) = 37.68815 eV 1 --> A'' + e( 82 - 82) = 37.77285 eV 1 --> A' + e( 83 - 83) = 39.09543 eV 1 --> A'' + e( 84 - 84) = 39.68394 eV 1 --> A' + e( 85 - 85) = 40.30150 eV 1 --> A' + e( 86 - 87) = 40.58506 eV 2 --> A' + e( 86 - 87) = 40.58506 eV 2 --> A'' + e( 88 - 89) = 41.49275 eV 2 --> A' + e( 88 - 89) = 41.49275 eV 2 --> A'' + e( 90 - 90) = 42.12388 eV 1 --> A'' + e( 91 - 91) = 43.83077 eV 1 --> A' + e( 92 - 93) = 44.38604 eV 2 --> A' + e( 92 - 93) = 44.38604 eV 2 --> A'' + e( 94 - 95) = 44.66531 eV 2 --> A' + e( 94 - 95) = 44.66531 eV 2 --> A'' + e( 96 - 96) = 45.47002 eV 1 --> A' + e( 97 - 97) = 49.43241 eV 1 --> A'' + e( 98 - 99) = 50.11765 eV 2 --> A' + e( 98 - 99) = 50.11765 eV 2 --> A'' + e(100 -100) = 50.36250 eV 1 --> A' + e(101 -101) = 51.05667 eV 1 --> A'' + e(102 -103) = 51.30071 eV 2 --> A' + e(102 -103) = 51.30071 eV 2 --> A'' + e(104 -104) = 51.54337 eV 1 --> A'' + e(105 -105) = 53.33908 eV 1 --> A' + e(106 -107) = 54.09937 eV 2 --> A' + e(106 -107) = 54.09937 eV 2 --> A'' + e(108 -108) = 54.34977 eV 1 --> A' + e(109 -109) = 54.46485 eV 1 --> A'' + e(110 -111) = 54.98059 eV 2 --> A' + e(110 -111) = 54.98059 eV 2 --> A'' + e(112 -112) = 55.02047 eV 1 --> A' + e(113 -113) = 55.04439 eV 1 --> A'' + e(114 -114) = 55.10886 eV 1 --> A' + e(115 -115) = 55.72265 eV 1 --> A'' + e(116 -116) = 56.77893 eV 1 --> A' + e(117 -118) = 56.96571 eV 2 --> A' + e(117 -118) = 56.96571 eV 2 --> A'' + e(119 -119) = 57.15400 eV 1 --> A' + e(120 -120) = 57.20704 eV 1 --> A'' + e(121 -121) = 57.51100 eV 1 --> A' + e(122 -123) = 57.69864 eV 2 --> A' + e(122 -123) = 57.69864 eV 2 --> A'' + e(124 -124) = 57.80102 eV 1 --> A' + e(125 -125) = 57.97044 eV 1 --> A' + e(126 -127) = 58.34468 eV 2 --> A' + e(126 -127) = 58.34468 eV 2 --> A'' + e(128 -128) = 58.66070 eV 1 --> A' + e(129 -129) = 59.07657 eV 1 --> A' + e(130 -130) = 60.51087 eV 1 --> A' + e(131 -132) = 61.17273 eV 2 --> A' + e(131 -132) = 61.17273 eV 2 --> A'' + e(133 -133) = 62.70393 eV 1 --> A' + e(134 -135) = 63.25274 eV 2 --> A' + e(134 -135) = 63.25274 eV 2 --> A'' + e(136 -136) = 63.30141 eV 1 --> A'' + e(137 -137) = 64.01825 eV 1 --> A'' + e(138 -139) = 64.21604 eV 2 --> A' + e(138 -139) = 64.21604 eV 2 --> A'' + e(140 -141) = 64.60911 eV 2 --> A' + e(140 -141) = 64.60911 eV 2 --> A'' + e(142 -143) = 65.39135 eV 2 --> A' + e(142 -143) = 65.39135 eV 2 --> A'' + e(144 -144) = 65.42012 eV 1 --> A'' + e(145 -146) = 67.08902 eV 2 --> A' + e(145 -146) = 67.08902 eV 2 --> A'' + e(147 -147) = 67.55935 eV 1 --> A' + e(148 -149) = 67.82018 eV 2 --> A' + e(148 -149) = 67.82018 eV 2 --> A'' + e(150 -150) = 69.19899 eV 1 --> A' + e(151 -151) = 69.43369 eV 1 --> A' + e(152 -153) = 69.67765 eV 2 --> A' + e(152 -153) = 69.67765 eV 2 --> A'' + e(154 -154) = 72.04791 eV 1 --> A'' + e(155 -156) = 72.06338 eV 2 --> A' + e(155 -156) = 72.06338 eV 2 --> A'' + e(157 -157) = 72.23794 eV 1 --> A' + e(158 -159) = 72.37650 eV 2 --> A' + e(158 -159) = 72.37650 eV 2 --> A'' + e(160 -160) = 72.65488 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.30000, 0.15000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.26314 eV 1 --> A' + e( 2 - 2) = -6.26299 eV 1 --> A' + e( 3 - 3) = -3.60861 eV 1 --> A' + e( 4 - 5) = -2.76882 eV 2 --> A' + e( 4 - 5) = -2.76882 eV 2 --> A'' + e( 6 - 7) = -1.25793 eV 2 --> A' + e( 6 - 7) = -1.25793 eV 2 --> A'' + e( 8 - 8) = -0.77478 eV 1 --> A' + e( 9 - 9) = 1.56020 eV 1 --> A' + e( 10 - 11) = 2.01587 eV 2 --> A' + e( 10 - 11) = 2.01587 eV 2 --> A'' + e( 12 - 13) = 3.43138 eV 2 --> A' + e( 12 - 13) = 3.43138 eV 2 --> A'' + e( 14 - 14) = 4.20891 eV 1 --> A' + e( 15 - 15) = 5.40314 eV 1 --> A' + e( 16 - 17) = 5.95592 eV 2 --> A' + e( 16 - 17) = 5.95592 eV 2 --> A'' + e( 18 - 18) = 6.85061 eV 1 --> A' + e( 19 - 19) = 6.85684 eV 1 --> A' + e( 20 - 21) = 7.00972 eV 2 --> A' + e( 20 - 21) = 7.00972 eV 2 --> A'' + e( 22 - 22) = 7.94833 eV 1 --> A' + e( 23 - 24) = 8.10215 eV 2 --> A' + e( 23 - 24) = 8.10215 eV 2 --> A'' + e( 25 - 26) = 8.38501 eV 2 --> A' + e( 25 - 26) = 8.38501 eV 2 --> A'' + e( 27 - 27) = 8.56860 eV 1 --> A'' + e( 28 - 28) = 8.68428 eV 1 --> A'' + e( 29 - 29) = 10.46969 eV 1 --> A' + e( 30 - 30) = 10.86302 eV 1 --> A'' + e( 31 - 31) = 11.61093 eV 1 --> A' + e( 32 - 32) = 12.00283 eV 1 --> A'' + e( 33 - 33) = 19.37538 eV 1 --> A' + e( 34 - 34) = 19.66617 eV 1 --> A' + e( 35 - 36) = 20.07846 eV 2 --> A' + e( 35 - 36) = 20.07846 eV 2 --> A'' + e( 37 - 38) = 20.23635 eV 2 --> A' + e( 37 - 38) = 20.23635 eV 2 --> A'' + e( 39 - 39) = 20.37318 eV 1 --> A' + e( 40 - 40) = 20.90720 eV 1 --> A'' + e( 41 - 41) = 21.88347 eV 1 --> A' + e( 42 - 42) = 21.95065 eV 1 --> A' + e( 43 - 43) = 22.17385 eV 1 --> A' + e( 44 - 44) = 22.25463 eV 1 --> A'' + e( 45 - 45) = 24.15668 eV 1 --> A' + e( 46 - 47) = 24.32461 eV 2 --> A' + e( 46 - 47) = 24.32461 eV 2 --> A'' + e( 48 - 49) = 25.09819 eV 2 --> A' + e( 48 - 49) = 25.09819 eV 2 --> A'' + e( 50 - 51) = 25.26569 eV 2 --> A' + e( 50 - 51) = 25.26569 eV 2 --> A'' + e( 52 - 53) = 25.79090 eV 2 --> A' + e( 52 - 53) = 25.79090 eV 2 --> A'' + e( 54 - 54) = 25.83710 eV 1 --> A'' + e( 55 - 55) = 25.98499 eV 1 --> A' + e( 56 - 56) = 26.11202 eV 1 --> A' + e( 57 - 57) = 26.33975 eV 1 --> A'' + e( 58 - 59) = 27.21175 eV 2 --> A' + e( 58 - 59) = 27.21175 eV 2 --> A'' + e( 60 - 60) = 27.41450 eV 1 --> A' + e( 61 - 61) = 27.44827 eV 1 --> A' + e( 62 - 62) = 27.68716 eV 1 --> A' + e( 63 - 64) = 27.79852 eV 2 --> A' + e( 63 - 64) = 27.79852 eV 2 --> A'' + e( 65 - 65) = 32.11173 eV 1 --> A' + e( 66 - 67) = 32.69219 eV 2 --> A' + e( 66 - 67) = 32.69219 eV 2 --> A'' + e( 68 - 69) = 34.09011 eV 2 --> A' + e( 68 - 69) = 34.09011 eV 2 --> A'' + e( 70 - 70) = 34.27030 eV 1 --> A' + e( 71 - 71) = 34.27346 eV 1 --> A' + e( 72 - 72) = 34.49147 eV 1 --> A' + e( 73 - 73) = 34.50864 eV 1 --> A'' + e( 74 - 74) = 34.79404 eV 1 --> A' + e( 75 - 75) = 35.97321 eV 1 --> A' + e( 76 - 77) = 36.31833 eV 2 --> A' + e( 76 - 77) = 36.31833 eV 2 --> A'' + e( 78 - 78) = 36.83786 eV 1 --> A' + e( 79 - 80) = 37.12572 eV 2 --> A' + e( 79 - 80) = 37.12572 eV 2 --> A'' + e( 81 - 81) = 37.82658 eV 1 --> A' + e( 82 - 82) = 37.86029 eV 1 --> A'' + e( 83 - 83) = 38.91188 eV 1 --> A'' + e( 84 - 84) = 39.81497 eV 1 --> A' + e( 85 - 85) = 40.55449 eV 1 --> A' + e( 86 - 87) = 40.59009 eV 2 --> A' + e( 86 - 87) = 40.59009 eV 2 --> A'' + e( 88 - 89) = 41.43736 eV 2 --> A' + e( 88 - 89) = 41.43736 eV 2 --> A'' + e( 90 - 90) = 42.13730 eV 1 --> A'' + e( 91 - 91) = 43.79288 eV 1 --> A' + e( 92 - 93) = 44.47084 eV 2 --> A' + e( 92 - 93) = 44.47084 eV 2 --> A'' + e( 94 - 95) = 44.67639 eV 2 --> A' + e( 94 - 95) = 44.67639 eV 2 --> A'' + e( 96 - 96) = 45.57852 eV 1 --> A' + e( 97 - 97) = 49.51350 eV 1 --> A'' + e( 98 - 98) = 50.13930 eV 1 --> A' + e( 99 -100) = 50.22303 eV 2 --> A' + e( 99 -100) = 50.22303 eV 2 --> A'' + e(101 -101) = 50.93962 eV 1 --> A'' + e(102 -103) = 51.49951 eV 2 --> A' + e(102 -103) = 51.49951 eV 2 --> A'' + e(104 -104) = 51.73065 eV 1 --> A'' + e(105 -105) = 53.32912 eV 1 --> A' + e(106 -107) = 53.95004 eV 2 --> A' + e(106 -107) = 53.95004 eV 2 --> A'' + e(108 -108) = 54.28987 eV 1 --> A' + e(109 -109) = 54.65455 eV 1 --> A'' + e(110 -110) = 54.92456 eV 1 --> A' + e(111 -111) = 54.93943 eV 1 --> A'' + e(112 -113) = 54.95688 eV 2 --> A' + e(112 -113) = 54.95688 eV 2 --> A'' + e(114 -114) = 55.04169 eV 1 --> A' + e(115 -115) = 55.39149 eV 1 --> A'' + e(116 -116) = 56.77942 eV 1 --> A' + e(117 -118) = 56.83731 eV 2 --> A' + e(117 -118) = 56.83731 eV 2 --> A'' + e(119 -119) = 57.13834 eV 1 --> A' + e(120 -120) = 57.28237 eV 1 --> A'' + e(121 -121) = 57.55603 eV 1 --> A' + e(122 -123) = 57.69308 eV 2 --> A' + e(122 -123) = 57.69308 eV 2 --> A'' + e(124 -124) = 57.82174 eV 1 --> A' + e(125 -125) = 57.97728 eV 1 --> A' + e(126 -127) = 58.31423 eV 2 --> A' + e(126 -127) = 58.31423 eV 2 --> A'' + e(128 -128) = 58.78095 eV 1 --> A' + e(129 -129) = 59.29663 eV 1 --> A' + e(130 -130) = 60.13430 eV 1 --> A' + e(131 -132) = 61.25062 eV 2 --> A' + e(131 -132) = 61.25062 eV 2 --> A'' + e(133 -133) = 62.50908 eV 1 --> A' + e(134 -135) = 63.20077 eV 2 --> A' + e(134 -135) = 63.20077 eV 2 --> A'' + e(136 -136) = 63.54873 eV 1 --> A'' + e(137 -137) = 64.06953 eV 1 --> A'' + e(138 -139) = 64.12210 eV 2 --> A' + e(138 -139) = 64.12210 eV 2 --> A'' + e(140 -141) = 64.67978 eV 2 --> A' + e(140 -141) = 64.67978 eV 2 --> A'' + e(142 -143) = 65.49292 eV 2 --> A' + e(142 -143) = 65.49292 eV 2 --> A'' + e(144 -144) = 65.51042 eV 1 --> A'' + e(145 -146) = 67.23700 eV 2 --> A' + e(145 -146) = 67.23700 eV 2 --> A'' + e(147 -147) = 67.49747 eV 1 --> A' + e(148 -149) = 67.99075 eV 2 --> A' + e(148 -149) = 67.99075 eV 2 --> A'' + e(150 -150) = 69.32416 eV 1 --> A' + e(151 -151) = 69.51857 eV 1 --> A' + e(152 -153) = 69.52080 eV 2 --> A' + e(152 -153) = 69.52080 eV 2 --> A'' + e(154 -154) = 71.92743 eV 1 --> A'' + e(155 -156) = 72.03172 eV 2 --> A' + e(155 -156) = 72.03172 eV 2 --> A'' + e(157 -157) = 72.16413 eV 1 --> A' + e(158 -159) = 72.27560 eV 2 --> A' + e(158 -159) = 72.27560 eV 2 --> A'' + e(160 -160) = 72.60417 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30417, 0.30417, 0.14167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.23956 eV 1 --> A' + e( 2 - 2) = -6.23939 eV 1 --> A' + e( 3 - 3) = -3.72902 eV 1 --> A' + e( 4 - 5) = -2.81603 eV 2 --> A' + e( 4 - 5) = -2.81603 eV 2 --> A'' + e( 6 - 7) = -1.18560 eV 2 --> A' + e( 6 - 7) = -1.18560 eV 2 --> A'' + e( 8 - 8) = -0.71817 eV 1 --> A' + e( 9 - 9) = 1.54464 eV 1 --> A' + e( 10 - 11) = 1.98437 eV 2 --> A' + e( 10 - 11) = 1.98437 eV 2 --> A'' + e( 12 - 13) = 3.51174 eV 2 --> A' + e( 12 - 13) = 3.51174 eV 2 --> A'' + e( 14 - 14) = 4.35560 eV 1 --> A' + e( 15 - 15) = 5.30721 eV 1 --> A' + e( 16 - 17) = 5.89852 eV 2 --> A' + e( 16 - 17) = 5.89852 eV 2 --> A'' + e( 18 - 18) = 6.86064 eV 1 --> A' + e( 19 - 19) = 6.86865 eV 1 --> A' + e( 20 - 21) = 6.99205 eV 2 --> A' + e( 20 - 21) = 6.99205 eV 2 --> A'' + e( 22 - 23) = 8.03952 eV 2 --> A' + e( 22 - 23) = 8.03952 eV 2 --> A'' + e( 24 - 24) = 8.05781 eV 1 --> A' + e( 25 - 26) = 8.39297 eV 2 --> A' + e( 25 - 26) = 8.39297 eV 2 --> A'' + e( 27 - 27) = 8.58483 eV 1 --> A'' + e( 28 - 28) = 8.71240 eV 1 --> A'' + e( 29 - 29) = 10.33025 eV 1 --> A' + e( 30 - 30) = 10.78608 eV 1 --> A'' + e( 31 - 31) = 11.55337 eV 1 --> A' + e( 32 - 32) = 12.00839 eV 1 --> A'' + e( 33 - 33) = 19.35784 eV 1 --> A' + e( 34 - 34) = 19.68401 eV 1 --> A' + e( 35 - 36) = 20.17047 eV 2 --> A' + e( 35 - 36) = 20.17047 eV 2 --> A'' + e( 37 - 37) = 20.29225 eV 1 --> A' + e( 38 - 39) = 20.35002 eV 2 --> A' + e( 38 - 39) = 20.35002 eV 2 --> A'' + e( 40 - 40) = 20.91623 eV 1 --> A'' + e( 41 - 41) = 21.91384 eV 1 --> A' + e( 42 - 42) = 22.02685 eV 1 --> A' + e( 43 - 43) = 22.26998 eV 1 --> A' + e( 44 - 44) = 22.36568 eV 1 --> A'' + e( 45 - 45) = 24.13030 eV 1 --> A' + e( 46 - 47) = 24.26474 eV 2 --> A' + e( 46 - 47) = 24.26474 eV 2 --> A'' + e( 48 - 49) = 25.03663 eV 2 --> A' + e( 48 - 49) = 25.03663 eV 2 --> A'' + e( 50 - 51) = 25.19908 eV 2 --> A' + e( 50 - 51) = 25.19908 eV 2 --> A'' + e( 52 - 52) = 25.78818 eV 1 --> A'' + e( 53 - 54) = 25.81467 eV 2 --> A' + e( 53 - 54) = 25.81467 eV 2 --> A'' + e( 55 - 55) = 25.91507 eV 1 --> A' + e( 56 - 56) = 26.22495 eV 1 --> A' + e( 57 - 57) = 26.32932 eV 1 --> A'' + e( 58 - 59) = 27.24637 eV 2 --> A' + e( 58 - 59) = 27.24637 eV 2 --> A'' + e( 60 - 60) = 27.30248 eV 1 --> A' + e( 61 - 61) = 27.50498 eV 1 --> A' + e( 62 - 62) = 27.64102 eV 1 --> A' + e( 63 - 64) = 27.86872 eV 2 --> A' + e( 63 - 64) = 27.86872 eV 2 --> A'' + e( 65 - 65) = 31.96146 eV 1 --> A' + e( 66 - 67) = 32.58655 eV 2 --> A' + e( 66 - 67) = 32.58655 eV 2 --> A'' + e( 68 - 69) = 34.09087 eV 2 --> A' + e( 68 - 69) = 34.09087 eV 2 --> A'' + e( 70 - 70) = 34.26822 eV 1 --> A' + e( 71 - 71) = 34.29463 eV 1 --> A' + e( 72 - 72) = 34.41332 eV 1 --> A'' + e( 73 - 73) = 34.45476 eV 1 --> A' + e( 74 - 74) = 34.83953 eV 1 --> A' + e( 75 - 75) = 35.88550 eV 1 --> A' + e( 76 - 77) = 36.24786 eV 2 --> A' + e( 76 - 77) = 36.24786 eV 2 --> A'' + e( 78 - 78) = 36.85064 eV 1 --> A' + e( 79 - 80) = 37.10237 eV 2 --> A' + e( 79 - 80) = 37.10237 eV 2 --> A'' + e( 81 - 81) = 37.87776 eV 1 --> A' + e( 82 - 82) = 38.03453 eV 1 --> A'' + e( 83 - 83) = 38.73054 eV 1 --> A'' + e( 84 - 84) = 39.95341 eV 1 --> A' + e( 85 - 86) = 40.60268 eV 2 --> A' + e( 85 - 86) = 40.60268 eV 2 --> A'' + e( 87 - 87) = 40.82038 eV 1 --> A' + e( 88 - 89) = 41.36631 eV 2 --> A' + e( 88 - 89) = 41.36631 eV 2 --> A'' + e( 90 - 90) = 42.13820 eV 1 --> A'' + e( 91 - 91) = 43.75618 eV 1 --> A' + e( 92 - 93) = 44.57207 eV 2 --> A' + e( 92 - 93) = 44.57207 eV 2 --> A'' + e( 94 - 95) = 44.68791 eV 2 --> A' + e( 94 - 95) = 44.68791 eV 2 --> A'' + e( 96 - 96) = 45.68828 eV 1 --> A' + e( 97 - 97) = 49.61207 eV 1 --> A'' + e( 98 - 98) = 49.91572 eV 1 --> A' + e( 99 -100) = 50.33163 eV 2 --> A' + e( 99 -100) = 50.33163 eV 2 --> A'' + e(101 -101) = 50.82602 eV 1 --> A'' + e(102 -103) = 51.70069 eV 2 --> A' + e(102 -103) = 51.70069 eV 2 --> A'' + e(104 -104) = 51.91793 eV 1 --> A'' + e(105 -105) = 53.31089 eV 1 --> A' + e(106 -107) = 53.79703 eV 2 --> A' + e(106 -107) = 53.79703 eV 2 --> A'' + e(108 -108) = 54.23277 eV 1 --> A' + e(109 -109) = 54.83306 eV 1 --> A' + e(110 -110) = 54.83474 eV 1 --> A'' + e(111 -111) = 54.84703 eV 1 --> A'' + e(112 -113) = 54.93291 eV 2 --> A' + e(112 -113) = 54.93291 eV 2 --> A'' + e(114 -114) = 54.95920 eV 1 --> A' + e(115 -115) = 55.06405 eV 1 --> A'' + e(116 -117) = 56.70724 eV 2 --> A' + e(116 -117) = 56.70724 eV 2 --> A'' + e(118 -118) = 56.76752 eV 1 --> A' + e(119 -119) = 57.11622 eV 1 --> A' + e(120 -120) = 57.35682 eV 1 --> A'' + e(121 -121) = 57.60034 eV 1 --> A' + e(122 -123) = 57.68851 eV 2 --> A' + e(122 -123) = 57.68851 eV 2 --> A'' + e(124 -124) = 57.84395 eV 1 --> A' + e(125 -125) = 57.98262 eV 1 --> A' + e(126 -127) = 58.28697 eV 2 --> A' + e(126 -127) = 58.28697 eV 2 --> A'' + e(128 -128) = 58.91109 eV 1 --> A' + e(129 -129) = 59.53184 eV 1 --> A' + e(130 -130) = 59.76120 eV 1 --> A' + e(131 -132) = 61.30925 eV 2 --> A' + e(131 -132) = 61.30925 eV 2 --> A'' + e(133 -133) = 62.32428 eV 1 --> A' + e(134 -135) = 63.15939 eV 2 --> A' + e(134 -135) = 63.15939 eV 2 --> A'' + e(136 -136) = 63.66890 eV 1 --> A'' + e(137 -138) = 64.03189 eV 2 --> A' + e(137 -138) = 64.03189 eV 2 --> A'' + e(139 -139) = 64.24753 eV 1 --> A'' + e(140 -141) = 64.76436 eV 2 --> A' + e(140 -141) = 64.76436 eV 2 --> A'' + e(142 -143) = 65.59794 eV 2 --> A' + e(142 -143) = 65.59794 eV 2 --> A'' + e(144 -144) = 65.60384 eV 1 --> A'' + e(145 -146) = 67.35744 eV 2 --> A' + e(145 -146) = 67.35744 eV 2 --> A'' + e(147 -147) = 67.39343 eV 1 --> A' + e(148 -149) = 68.16022 eV 2 --> A' + e(148 -149) = 68.16022 eV 2 --> A'' + e(150 -151) = 69.37768 eV 2 --> A' + e(150 -151) = 69.37768 eV 2 --> A'' + e(152 -152) = 69.38506 eV 1 --> A' + e(153 -153) = 69.64574 eV 1 --> A' + e(154 -154) = 71.79559 eV 1 --> A'' + e(155 -156) = 71.96843 eV 2 --> A' + e(155 -156) = 71.96843 eV 2 --> A'' + e(157 -157) = 72.08930 eV 1 --> A' + e(158 -159) = 72.19464 eV 2 --> A' + e(158 -159) = 72.19464 eV 2 --> A'' + e(160 -160) = 72.54758 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30833, 0.30833, 0.13333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.21428 eV 1 --> A' + e( 2 - 2) = -6.21389 eV 1 --> A' + e( 3 - 3) = -3.84826 eV 1 --> A' + e( 4 - 5) = -2.86169 eV 2 --> A' + e( 4 - 5) = -2.86169 eV 2 --> A'' + e( 6 - 7) = -1.11321 eV 2 --> A' + e( 6 - 7) = -1.11321 eV 2 --> A'' + e( 8 - 8) = -0.67688 eV 1 --> A' + e( 9 - 9) = 1.54659 eV 1 --> A' + e( 10 - 11) = 1.95565 eV 2 --> A' + e( 10 - 11) = 1.95565 eV 2 --> A'' + e( 12 - 13) = 3.59320 eV 2 --> A' + e( 12 - 13) = 3.59320 eV 2 --> A'' + e( 14 - 14) = 4.50471 eV 1 --> A' + e( 15 - 15) = 5.21244 eV 1 --> A' + e( 16 - 17) = 5.84148 eV 2 --> A' + e( 16 - 17) = 5.84148 eV 2 --> A'' + e( 18 - 18) = 6.87124 eV 1 --> A' + e( 19 - 19) = 6.88102 eV 1 --> A' + e( 20 - 21) = 6.96299 eV 2 --> A' + e( 20 - 21) = 6.96299 eV 2 --> A'' + e( 22 - 23) = 7.97376 eV 2 --> A' + e( 22 - 23) = 7.97376 eV 2 --> A'' + e( 24 - 24) = 8.16668 eV 1 --> A' + e( 25 - 26) = 8.40819 eV 2 --> A' + e( 25 - 26) = 8.40819 eV 2 --> A'' + e( 27 - 27) = 8.60215 eV 1 --> A'' + e( 28 - 28) = 8.74025 eV 1 --> A'' + e( 29 - 29) = 10.18601 eV 1 --> A' + e( 30 - 30) = 10.70836 eV 1 --> A'' + e( 31 - 31) = 11.48954 eV 1 --> A' + e( 32 - 32) = 12.01017 eV 1 --> A'' + e( 33 - 33) = 19.33906 eV 1 --> A' + e( 34 - 34) = 19.70283 eV 1 --> A' + e( 35 - 35) = 20.21057 eV 1 --> A' + e( 36 - 37) = 20.26699 eV 2 --> A' + e( 36 - 37) = 20.26699 eV 2 --> A'' + e( 38 - 39) = 20.47039 eV 2 --> A' + e( 38 - 39) = 20.47039 eV 2 --> A'' + e( 40 - 40) = 20.92662 eV 1 --> A'' + e( 41 - 41) = 21.94066 eV 1 --> A' + e( 42 - 42) = 22.10649 eV 1 --> A' + e( 43 - 43) = 22.37408 eV 1 --> A' + e( 44 - 44) = 22.47990 eV 1 --> A'' + e( 45 - 45) = 24.10969 eV 1 --> A' + e( 46 - 47) = 24.20007 eV 2 --> A' + e( 46 - 47) = 24.20007 eV 2 --> A'' + e( 48 - 49) = 24.96385 eV 2 --> A' + e( 48 - 49) = 24.96385 eV 2 --> A'' + e( 50 - 51) = 25.14155 eV 2 --> A' + e( 50 - 51) = 25.14155 eV 2 --> A'' + e( 52 - 52) = 25.73616 eV 1 --> A'' + e( 53 - 53) = 25.84255 eV 1 --> A' + e( 54 - 55) = 25.85037 eV 2 --> A' + e( 54 - 55) = 25.85037 eV 2 --> A'' + e( 56 - 56) = 26.31475 eV 1 --> A'' + e( 57 - 57) = 26.33769 eV 1 --> A' + e( 58 - 58) = 27.18192 eV 1 --> A' + e( 59 - 60) = 27.27584 eV 2 --> A' + e( 59 - 60) = 27.27584 eV 2 --> A'' + e( 61 - 61) = 27.56056 eV 1 --> A' + e( 62 - 62) = 27.59422 eV 1 --> A' + e( 63 - 64) = 27.92992 eV 2 --> A' + e( 63 - 64) = 27.92992 eV 2 --> A'' + e( 65 - 65) = 31.81073 eV 1 --> A' + e( 66 - 67) = 32.48474 eV 2 --> A' + e( 66 - 67) = 32.48474 eV 2 --> A'' + e( 68 - 69) = 34.08828 eV 2 --> A' + e( 68 - 69) = 34.08828 eV 2 --> A'' + e( 70 - 70) = 34.23755 eV 1 --> A' + e( 71 - 71) = 34.31791 eV 1 --> A' + e( 72 - 72) = 34.32223 eV 1 --> A'' + e( 73 - 73) = 34.45508 eV 1 --> A' + e( 74 - 74) = 34.87513 eV 1 --> A' + e( 75 - 75) = 35.80289 eV 1 --> A' + e( 76 - 77) = 36.17697 eV 2 --> A' + e( 76 - 77) = 36.17697 eV 2 --> A'' + e( 78 - 78) = 36.86096 eV 1 --> A' + e( 79 - 80) = 37.07576 eV 2 --> A' + e( 79 - 80) = 37.07576 eV 2 --> A'' + e( 81 - 81) = 37.92598 eV 1 --> A' + e( 82 - 82) = 38.21084 eV 1 --> A'' + e( 83 - 83) = 38.55191 eV 1 --> A'' + e( 84 - 84) = 40.09928 eV 1 --> A' + e( 85 - 86) = 40.62224 eV 2 --> A' + e( 85 - 86) = 40.62224 eV 2 --> A'' + e( 87 - 87) = 41.09624 eV 1 --> A' + e( 88 - 89) = 41.28236 eV 2 --> A' + e( 88 - 89) = 41.28236 eV 2 --> A'' + e( 90 - 90) = 42.12667 eV 1 --> A'' + e( 91 - 91) = 43.72232 eV 1 --> A' + e( 92 - 93) = 44.68775 eV 2 --> A' + e( 92 - 93) = 44.68775 eV 2 --> A'' + e( 94 - 95) = 44.70083 eV 2 --> A' + e( 94 - 95) = 44.70083 eV 2 --> A'' + e( 96 - 96) = 45.79876 eV 1 --> A' + e( 97 - 97) = 49.69182 eV 1 --> A' + e( 98 - 98) = 49.72555 eV 1 --> A'' + e( 99 -100) = 50.43986 eV 2 --> A' + e( 99 -100) = 50.43986 eV 2 --> A'' + e(101 -101) = 50.71612 eV 1 --> A'' + e(102 -103) = 51.90329 eV 2 --> A' + e(102 -103) = 51.90329 eV 2 --> A'' + e(104 -104) = 52.10371 eV 1 --> A'' + e(105 -105) = 53.28653 eV 1 --> A' + e(106 -107) = 53.64437 eV 2 --> A' + e(106 -107) = 53.64437 eV 2 --> A'' + e(108 -108) = 54.17908 eV 1 --> A' + e(109 -109) = 54.73092 eV 1 --> A'' + e(110 -110) = 54.73897 eV 1 --> A'' + e(111 -111) = 54.74337 eV 1 --> A' + e(112 -112) = 54.86111 eV 1 --> A' + e(113 -114) = 54.91100 eV 2 --> A' + e(113 -114) = 54.91100 eV 2 --> A'' + e(115 -115) = 55.04218 eV 1 --> A'' + e(116 -117) = 56.57675 eV 2 --> A' + e(116 -117) = 56.57675 eV 2 --> A'' + e(118 -118) = 56.74367 eV 1 --> A' + e(119 -119) = 57.08701 eV 1 --> A' + e(120 -120) = 57.41895 eV 1 --> A'' + e(121 -121) = 57.65100 eV 1 --> A' + e(122 -123) = 57.68619 eV 2 --> A' + e(122 -123) = 57.68619 eV 2 --> A'' + e(124 -124) = 57.86627 eV 1 --> A' + e(125 -125) = 57.98740 eV 1 --> A' + e(126 -127) = 58.26203 eV 2 --> A' + e(126 -127) = 58.26203 eV 2 --> A'' + e(128 -128) = 59.05024 eV 1 --> A' + e(129 -129) = 59.39310 eV 1 --> A' + e(130 -130) = 59.78030 eV 1 --> A' + e(131 -132) = 61.34936 eV 2 --> A' + e(131 -132) = 61.34936 eV 2 --> A'' + e(133 -133) = 62.14708 eV 1 --> A' + e(134 -135) = 63.12844 eV 2 --> A' + e(134 -135) = 63.12844 eV 2 --> A'' + e(136 -136) = 63.69144 eV 1 --> A'' + e(137 -138) = 63.94660 eV 2 --> A' + e(137 -138) = 63.94660 eV 2 --> A'' + e(139 -139) = 64.52132 eV 1 --> A'' + e(140 -141) = 64.86213 eV 2 --> A' + e(140 -141) = 64.86213 eV 2 --> A'' + e(142 -142) = 65.69980 eV 1 --> A'' + e(143 -144) = 65.70617 eV 2 --> A' + e(143 -144) = 65.70617 eV 2 --> A'' + e(145 -145) = 67.26648 eV 1 --> A' + e(146 -147) = 67.44512 eV 2 --> A' + e(146 -147) = 67.44512 eV 2 --> A'' + e(148 -149) = 68.32783 eV 2 --> A' + e(148 -149) = 68.32783 eV 2 --> A'' + e(150 -151) = 69.25417 eV 2 --> A' + e(150 -151) = 69.25417 eV 2 --> A'' + e(152 -152) = 69.37973 eV 1 --> A' + e(153 -153) = 69.79612 eV 1 --> A' + e(154 -154) = 71.65243 eV 1 --> A'' + e(155 -156) = 71.87213 eV 2 --> A' + e(155 -156) = 71.87213 eV 2 --> A'' + e(157 -157) = 72.00969 eV 1 --> A' + e(158 -159) = 72.13519 eV 2 --> A' + e(158 -159) = 72.13519 eV 2 --> A'' + e(160 -160) = 72.48107 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31250, 0.31250, 0.12500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.18698 eV 1 --> A' + e( 2 - 2) = -6.18650 eV 1 --> A' + e( 3 - 3) = -3.96615 eV 1 --> A' + e( 4 - 5) = -2.90571 eV 2 --> A' + e( 4 - 5) = -2.90571 eV 2 --> A'' + e( 6 - 7) = -1.04104 eV 2 --> A' + e( 6 - 7) = -1.04104 eV 2 --> A'' + e( 8 - 8) = -0.65177 eV 1 --> A' + e( 9 - 9) = 1.56582 eV 1 --> A' + e( 10 - 11) = 1.92979 eV 2 --> A' + e( 10 - 11) = 1.92979 eV 2 --> A'' + e( 12 - 13) = 3.67571 eV 2 --> A' + e( 12 - 13) = 3.67571 eV 2 --> A'' + e( 14 - 14) = 4.65486 eV 1 --> A' + e( 15 - 15) = 5.11951 eV 1 --> A' + e( 16 - 17) = 5.78506 eV 2 --> A' + e( 16 - 17) = 5.78506 eV 2 --> A'' + e( 18 - 18) = 6.88198 eV 1 --> A' + e( 19 - 19) = 6.89374 eV 1 --> A' + e( 20 - 21) = 6.92364 eV 2 --> A' + e( 20 - 21) = 6.92364 eV 2 --> A'' + e( 22 - 23) = 7.90535 eV 2 --> A' + e( 22 - 23) = 7.90535 eV 2 --> A'' + e( 24 - 24) = 8.27535 eV 1 --> A' + e( 25 - 26) = 8.43084 eV 2 --> A' + e( 25 - 26) = 8.43084 eV 2 --> A'' + e( 27 - 27) = 8.62113 eV 1 --> A'' + e( 28 - 28) = 8.77041 eV 1 --> A'' + e( 29 - 29) = 10.03723 eV 1 --> A' + e( 30 - 30) = 10.62973 eV 1 --> A'' + e( 31 - 31) = 11.41780 eV 1 --> A' + e( 32 - 32) = 12.00793 eV 1 --> A'' + e( 33 - 33) = 19.31839 eV 1 --> A' + e( 34 - 34) = 19.72283 eV 1 --> A' + e( 35 - 35) = 20.12785 eV 1 --> A' + e( 36 - 37) = 20.36746 eV 2 --> A' + e( 36 - 37) = 20.36746 eV 2 --> A'' + e( 38 - 39) = 20.59707 eV 2 --> A' + e( 38 - 39) = 20.59707 eV 2 --> A'' + e( 40 - 40) = 20.94347 eV 1 --> A'' + e( 41 - 41) = 21.96429 eV 1 --> A' + e( 42 - 42) = 22.18682 eV 1 --> A' + e( 43 - 43) = 22.48279 eV 1 --> A' + e( 44 - 44) = 22.59705 eV 1 --> A'' + e( 45 - 45) = 24.09497 eV 1 --> A' + e( 46 - 47) = 24.13057 eV 2 --> A' + e( 46 - 47) = 24.13057 eV 2 --> A'' + e( 48 - 49) = 24.88317 eV 2 --> A' + e( 48 - 49) = 24.88317 eV 2 --> A'' + e( 50 - 51) = 25.09440 eV 2 --> A' + e( 50 - 51) = 25.09440 eV 2 --> A'' + e( 52 - 52) = 25.68234 eV 1 --> A'' + e( 53 - 53) = 25.77035 eV 1 --> A' + e( 54 - 55) = 25.89431 eV 2 --> A' + e( 54 - 55) = 25.89431 eV 2 --> A'' + e( 56 - 56) = 26.29643 eV 1 --> A'' + e( 57 - 57) = 26.44807 eV 1 --> A' + e( 58 - 58) = 27.05322 eV 1 --> A' + e( 59 - 60) = 27.30121 eV 2 --> A' + e( 59 - 60) = 27.30121 eV 2 --> A'' + e( 61 - 61) = 27.54715 eV 1 --> A' + e( 62 - 62) = 27.61746 eV 1 --> A' + e( 63 - 64) = 27.98162 eV 2 --> A' + e( 63 - 64) = 27.98162 eV 2 --> A'' + e( 65 - 65) = 31.65879 eV 1 --> A' + e( 66 - 67) = 32.38745 eV 2 --> A' + e( 66 - 67) = 32.38745 eV 2 --> A'' + e( 68 - 69) = 34.08260 eV 2 --> A' + e( 68 - 69) = 34.08260 eV 2 --> A'' + e( 70 - 70) = 34.19433 eV 1 --> A' + e( 71 - 71) = 34.23579 eV 1 --> A'' + e( 72 - 72) = 34.34145 eV 1 --> A' + e( 73 - 73) = 34.47885 eV 1 --> A' + e( 74 - 74) = 34.90003 eV 1 --> A' + e( 75 - 75) = 35.72262 eV 1 --> A' + e( 76 - 77) = 36.10607 eV 2 --> A' + e( 76 - 77) = 36.10607 eV 2 --> A'' + e( 78 - 78) = 36.86965 eV 1 --> A' + e( 79 - 80) = 37.04627 eV 2 --> A' + e( 79 - 80) = 37.04627 eV 2 --> A'' + e( 81 - 81) = 37.97066 eV 1 --> A' + e( 82 - 82) = 38.37582 eV 1 --> A'' + e( 83 - 83) = 38.38911 eV 1 --> A'' + e( 84 - 84) = 40.25225 eV 1 --> A' + e( 85 - 86) = 40.64816 eV 2 --> A' + e( 85 - 86) = 40.64816 eV 2 --> A'' + e( 87 - 88) = 41.18920 eV 2 --> A' + e( 87 - 88) = 41.18920 eV 2 --> A'' + e( 89 - 89) = 41.38167 eV 1 --> A' + e( 90 - 90) = 42.10420 eV 1 --> A'' + e( 91 - 91) = 43.68972 eV 1 --> A' + e( 92 - 93) = 44.71537 eV 2 --> A' + e( 92 - 93) = 44.71537 eV 2 --> A'' + e( 94 - 95) = 44.81583 eV 2 --> A' + e( 94 - 95) = 44.81583 eV 2 --> A'' + e( 96 - 96) = 45.90914 eV 1 --> A' + e( 97 - 97) = 49.46779 eV 1 --> A' + e( 98 - 98) = 49.85290 eV 1 --> A'' + e( 99 -100) = 50.54353 eV 2 --> A' + e( 99 -100) = 50.54353 eV 2 --> A'' + e(101 -101) = 50.60980 eV 1 --> A'' + e(102 -103) = 52.10580 eV 2 --> A' + e(102 -103) = 52.10580 eV 2 --> A'' + e(104 -104) = 52.28754 eV 1 --> A'' + e(105 -105) = 53.25643 eV 1 --> A' + e(106 -107) = 53.49729 eV 2 --> A' + e(106 -107) = 53.49729 eV 2 --> A'' + e(108 -108) = 54.12891 eV 1 --> A' + e(109 -109) = 54.41839 eV 1 --> A'' + e(110 -110) = 54.62785 eV 1 --> A'' + e(111 -111) = 54.65832 eV 1 --> A' + e(112 -112) = 54.74754 eV 1 --> A' + e(113 -114) = 54.89172 eV 2 --> A' + e(113 -114) = 54.89172 eV 2 --> A'' + e(115 -115) = 55.23985 eV 1 --> A'' + e(116 -117) = 56.44653 eV 2 --> A' + e(116 -117) = 56.44653 eV 2 --> A'' + e(118 -118) = 56.70819 eV 1 --> A' + e(119 -119) = 57.05036 eV 1 --> A' + e(120 -120) = 57.48043 eV 1 --> A'' + e(121 -122) = 57.68658 eV 2 --> A' + e(121 -122) = 57.68658 eV 2 --> A'' + e(123 -123) = 57.70468 eV 1 --> A' + e(124 -124) = 57.88575 eV 1 --> A' + e(125 -125) = 57.99044 eV 1 --> A' + e(126 -127) = 58.23837 eV 2 --> A' + e(126 -127) = 58.23837 eV 2 --> A'' + e(128 -128) = 59.03377 eV 1 --> A' + e(129 -129) = 59.19768 eV 1 --> A' + e(130 -130) = 60.04008 eV 1 --> A' + e(131 -132) = 61.37129 eV 2 --> A' + e(131 -132) = 61.37129 eV 2 --> A'' + e(133 -133) = 61.97449 eV 1 --> A' + e(134 -135) = 63.10756 eV 2 --> A' + e(134 -135) = 63.10756 eV 2 --> A'' + e(136 -136) = 63.68129 eV 1 --> A'' + e(137 -138) = 63.86673 eV 2 --> A' + e(137 -138) = 63.86673 eV 2 --> A'' + e(139 -139) = 64.82649 eV 1 --> A'' + e(140 -141) = 64.97185 eV 2 --> A' + e(140 -141) = 64.97185 eV 2 --> A'' + e(142 -142) = 65.79880 eV 1 --> A'' + e(143 -144) = 65.81818 eV 2 --> A' + e(143 -144) = 65.81818 eV 2 --> A'' + e(145 -145) = 67.13570 eV 1 --> A' + e(146 -147) = 67.49332 eV 2 --> A' + e(146 -147) = 67.49332 eV 2 --> A'' + e(148 -149) = 68.49251 eV 2 --> A' + e(148 -149) = 68.49251 eV 2 --> A'' + e(150 -151) = 69.15535 eV 2 --> A' + e(150 -151) = 69.15535 eV 2 --> A'' + e(152 -152) = 69.30879 eV 1 --> A' + e(153 -153) = 69.95662 eV 1 --> A' + e(154 -154) = 71.49731 eV 1 --> A'' + e(155 -156) = 71.75729 eV 2 --> A' + e(155 -156) = 71.75729 eV 2 --> A'' + e(157 -157) = 71.92982 eV 1 --> A' + e(158 -159) = 72.08681 eV 2 --> A' + e(158 -159) = 72.08681 eV 2 --> A'' + e(160 -160) = 72.40899 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31667, 0.31667, 0.11667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.15780 eV 1 --> A' + e( 2 - 2) = -6.15722 eV 1 --> A' + e( 3 - 3) = -4.08222 eV 1 --> A' + e( 4 - 5) = -2.94822 eV 2 --> A' + e( 4 - 5) = -2.94822 eV 2 --> A'' + e( 6 - 7) = -0.96926 eV 2 --> A' + e( 6 - 7) = -0.96926 eV 2 --> A'' + e( 8 - 8) = -0.64230 eV 1 --> A' + e( 9 - 9) = 1.60472 eV 1 --> A' + e( 10 - 11) = 1.90687 eV 2 --> A' + e( 10 - 11) = 1.90687 eV 2 --> A'' + e( 12 - 13) = 3.75899 eV 2 --> A' + e( 12 - 13) = 3.75899 eV 2 --> A'' + e( 14 - 14) = 4.80714 eV 1 --> A' + e( 15 - 15) = 5.02877 eV 1 --> A' + e( 16 - 17) = 5.72835 eV 2 --> A' + e( 16 - 17) = 5.72835 eV 2 --> A'' + e( 18 - 19) = 6.87461 eV 2 --> A' + e( 18 - 19) = 6.87461 eV 2 --> A'' + e( 20 - 20) = 6.89353 eV 1 --> A' + e( 21 - 21) = 6.90740 eV 1 --> A' + e( 22 - 23) = 7.83445 eV 2 --> A' + e( 22 - 23) = 7.83445 eV 2 --> A'' + e( 24 - 24) = 8.38387 eV 1 --> A' + e( 25 - 26) = 8.46011 eV 2 --> A' + e( 25 - 26) = 8.46011 eV 2 --> A'' + e( 27 - 27) = 8.64218 eV 1 --> A'' + e( 28 - 28) = 8.80241 eV 1 --> A'' + e( 29 - 29) = 9.88530 eV 1 --> A' + e( 30 - 30) = 10.55042 eV 1 --> A'' + e( 31 - 31) = 11.34126 eV 1 --> A' + e( 32 - 32) = 12.00272 eV 1 --> A'' + e( 33 - 33) = 19.29739 eV 1 --> A' + e( 34 - 34) = 19.74429 eV 1 --> A' + e( 35 - 35) = 20.04497 eV 1 --> A' + e( 36 - 37) = 20.47122 eV 2 --> A' + e( 36 - 37) = 20.47122 eV 2 --> A'' + e( 38 - 39) = 20.72954 eV 2 --> A' + e( 38 - 39) = 20.72954 eV 2 --> A'' + e( 40 - 40) = 20.96499 eV 1 --> A'' + e( 41 - 41) = 21.98640 eV 1 --> A' + e( 42 - 42) = 22.27233 eV 1 --> A' + e( 43 - 43) = 22.59741 eV 1 --> A' + e( 44 - 44) = 22.71707 eV 1 --> A'' + e( 45 - 46) = 24.05612 eV 2 --> A' + e( 45 - 46) = 24.05612 eV 2 --> A'' + e( 47 - 47) = 24.08615 eV 1 --> A' + e( 48 - 49) = 24.79704 eV 2 --> A' + e( 48 - 49) = 24.79704 eV 2 --> A'' + e( 50 - 51) = 25.05671 eV 2 --> A' + e( 50 - 51) = 25.05671 eV 2 --> A'' + e( 52 - 52) = 25.62704 eV 1 --> A'' + e( 53 - 53) = 25.69712 eV 1 --> A' + e( 54 - 55) = 25.94398 eV 2 --> A' + e( 54 - 55) = 25.94398 eV 2 --> A'' + e( 56 - 56) = 26.27870 eV 1 --> A'' + e( 57 - 57) = 26.55947 eV 1 --> A' + e( 58 - 58) = 26.91701 eV 1 --> A' + e( 59 - 60) = 27.32191 eV 2 --> A' + e( 59 - 60) = 27.32191 eV 2 --> A'' + e( 61 - 61) = 27.50030 eV 1 --> A' + e( 62 - 62) = 27.67572 eV 1 --> A' + e( 63 - 64) = 28.02003 eV 2 --> A' + e( 63 - 64) = 28.02003 eV 2 --> A'' + e( 65 - 65) = 31.51186 eV 1 --> A' + e( 66 - 67) = 32.29645 eV 2 --> A' + e( 66 - 67) = 32.29645 eV 2 --> A'' + e( 68 - 69) = 34.07372 eV 2 --> A' + e( 68 - 69) = 34.07372 eV 2 --> A'' + e( 70 - 70) = 34.15045 eV 1 --> A' + e( 71 - 71) = 34.15402 eV 1 --> A'' + e( 72 - 72) = 34.36481 eV 1 --> A' + e( 73 - 73) = 34.51391 eV 1 --> A' + e( 74 - 74) = 34.91492 eV 1 --> A' + e( 75 - 75) = 35.65402 eV 1 --> A' + e( 76 - 77) = 36.03527 eV 2 --> A' + e( 76 - 77) = 36.03527 eV 2 --> A'' + e( 78 - 78) = 36.87821 eV 1 --> A' + e( 79 - 80) = 37.01431 eV 2 --> A' + e( 79 - 80) = 37.01431 eV 2 --> A'' + e( 81 - 81) = 38.01511 eV 1 --> A' + e( 82 - 82) = 38.20427 eV 1 --> A'' + e( 83 - 83) = 38.56926 eV 1 --> A'' + e( 84 - 84) = 40.41219 eV 1 --> A' + e( 85 - 86) = 40.67980 eV 2 --> A' + e( 85 - 86) = 40.67980 eV 2 --> A'' + e( 87 - 88) = 41.08674 eV 2 --> A' + e( 87 - 88) = 41.08674 eV 2 --> A'' + e( 89 - 89) = 41.67534 eV 1 --> A' + e( 90 - 90) = 42.07259 eV 1 --> A'' + e( 91 - 91) = 43.65936 eV 1 --> A' + e( 92 - 93) = 44.73164 eV 2 --> A' + e( 92 - 93) = 44.73164 eV 2 --> A'' + e( 94 - 95) = 44.95383 eV 2 --> A' + e( 94 - 95) = 44.95383 eV 2 --> A'' + e( 96 - 96) = 46.02054 eV 1 --> A' + e( 97 - 97) = 49.24478 eV 1 --> A' + e( 98 - 98) = 49.99222 eV 1 --> A'' + e( 99 - 99) = 50.50715 eV 1 --> A'' + e(100 -101) = 50.63692 eV 2 --> A' + e(100 -101) = 50.63692 eV 2 --> A'' + e(102 -103) = 52.30607 eV 2 --> A' + e(102 -103) = 52.30607 eV 2 --> A'' + e(104 -104) = 52.47085 eV 1 --> A'' + e(105 -105) = 53.22307 eV 1 --> A' + e(106 -107) = 53.36179 eV 2 --> A' + e(106 -107) = 53.36179 eV 2 --> A'' + e(108 -108) = 54.08215 eV 1 --> A' + e(109 -109) = 54.10268 eV 1 --> A'' + e(110 -110) = 54.52565 eV 1 --> A'' + e(111 -111) = 54.57662 eV 1 --> A' + e(112 -112) = 54.61953 eV 1 --> A' + e(113 -114) = 54.87607 eV 2 --> A' + e(113 -114) = 54.87607 eV 2 --> A'' + e(115 -115) = 55.44033 eV 1 --> A'' + e(116 -117) = 56.31622 eV 2 --> A' + e(116 -117) = 56.31622 eV 2 --> A'' + e(118 -118) = 56.66211 eV 1 --> A' + e(119 -119) = 57.01027 eV 1 --> A' + e(120 -120) = 57.53794 eV 1 --> A'' + e(121 -122) = 57.68977 eV 2 --> A' + e(121 -122) = 57.68977 eV 2 --> A'' + e(123 -123) = 57.76095 eV 1 --> A' + e(124 -124) = 57.89688 eV 1 --> A' + e(125 -125) = 57.99961 eV 1 --> A' + e(126 -127) = 58.21515 eV 2 --> A' + e(126 -127) = 58.21515 eV 2 --> A'' + e(128 -128) = 58.69047 eV 1 --> A' + e(129 -129) = 59.35254 eV 1 --> A' + e(130 -130) = 60.30985 eV 1 --> A' + e(131 -132) = 61.37552 eV 2 --> A' + e(131 -132) = 61.37552 eV 2 --> A'' + e(133 -133) = 61.80399 eV 1 --> A' + e(134 -135) = 63.09612 eV 2 --> A' + e(134 -135) = 63.09612 eV 2 --> A'' + e(136 -136) = 63.66279 eV 1 --> A'' + e(137 -138) = 63.79236 eV 2 --> A' + e(137 -138) = 63.79236 eV 2 --> A'' + e(139 -140) = 65.09121 eV 2 --> A' + e(139 -140) = 65.09121 eV 2 --> A'' + e(141 -141) = 65.14009 eV 1 --> A'' + e(142 -142) = 65.90152 eV 1 --> A'' + e(143 -144) = 65.93257 eV 2 --> A' + e(143 -144) = 65.93257 eV 2 --> A'' + e(145 -145) = 67.01079 eV 1 --> A' + e(146 -147) = 67.49712 eV 2 --> A' + e(146 -147) = 67.49712 eV 2 --> A'' + e(148 -149) = 68.65287 eV 2 --> A' + e(148 -149) = 68.65287 eV 2 --> A'' + e(150 -151) = 69.08247 eV 2 --> A' + e(150 -151) = 69.08247 eV 2 --> A'' + e(152 -152) = 69.18061 eV 1 --> A' + e(153 -153) = 70.12030 eV 1 --> A' + e(154 -154) = 71.32993 eV 1 --> A'' + e(155 -156) = 71.63506 eV 2 --> A' + e(155 -156) = 71.63506 eV 2 --> A'' + e(157 -157) = 71.84821 eV 1 --> A' + e(158 -159) = 72.03992 eV 2 --> A' + e(158 -159) = 72.03992 eV 2 --> A'' + e(160 -160) = 72.33061 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32083, 0.32083, 0.10833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.12674 eV 1 --> A' + e( 2 - 2) = -6.12606 eV 1 --> A' + e( 3 - 3) = -4.19720 eV 1 --> A' + e( 4 - 5) = -2.98907 eV 2 --> A' + e( 4 - 5) = -2.98907 eV 2 --> A'' + e( 6 - 7) = -0.89803 eV 2 --> A' + e( 6 - 7) = -0.89803 eV 2 --> A'' + e( 8 - 8) = -0.64822 eV 1 --> A' + e( 9 - 9) = 1.65972 eV 1 --> A' + e( 10 - 11) = 1.88705 eV 2 --> A' + e( 10 - 11) = 1.88705 eV 2 --> A'' + e( 12 - 13) = 3.84278 eV 2 --> A' + e( 12 - 13) = 3.84278 eV 2 --> A'' + e( 14 - 14) = 4.94001 eV 1 --> A' + e( 15 - 15) = 4.96064 eV 1 --> A' + e( 16 - 17) = 5.67192 eV 2 --> A' + e( 16 - 17) = 5.67192 eV 2 --> A'' + e( 18 - 19) = 6.81682 eV 2 --> A' + e( 18 - 19) = 6.81682 eV 2 --> A'' + e( 20 - 20) = 6.90546 eV 1 --> A' + e( 21 - 21) = 6.92152 eV 1 --> A' + e( 22 - 23) = 7.76171 eV 2 --> A' + e( 22 - 23) = 7.76171 eV 2 --> A'' + e( 24 - 24) = 8.49236 eV 1 --> A' + e( 25 - 26) = 8.49568 eV 2 --> A' + e( 25 - 26) = 8.49568 eV 2 --> A'' + e( 27 - 27) = 8.66489 eV 1 --> A'' + e( 28 - 28) = 8.83629 eV 1 --> A'' + e( 29 - 29) = 9.72984 eV 1 --> A' + e( 30 - 30) = 10.47051 eV 1 --> A'' + e( 31 - 31) = 11.25894 eV 1 --> A' + e( 32 - 32) = 11.99478 eV 1 --> A'' + e( 33 - 33) = 19.27491 eV 1 --> A' + e( 34 - 34) = 19.76688 eV 1 --> A' + e( 35 - 35) = 19.96169 eV 1 --> A' + e( 36 - 37) = 20.57779 eV 2 --> A' + e( 36 - 37) = 20.57779 eV 2 --> A'' + e( 38 - 39) = 20.86744 eV 2 --> A' + e( 38 - 39) = 20.86744 eV 2 --> A'' + e( 40 - 40) = 20.99217 eV 1 --> A'' + e( 41 - 41) = 22.00658 eV 1 --> A' + e( 42 - 42) = 22.36031 eV 1 --> A' + e( 43 - 43) = 22.71672 eV 1 --> A' + e( 44 - 44) = 22.83975 eV 1 --> A'' + e( 45 - 46) = 23.97752 eV 2 --> A' + e( 45 - 46) = 23.97752 eV 2 --> A'' + e( 47 - 47) = 24.08343 eV 1 --> A' + e( 48 - 49) = 24.70726 eV 2 --> A' + e( 48 - 49) = 24.70726 eV 2 --> A'' + e( 50 - 51) = 25.02930 eV 2 --> A' + e( 50 - 51) = 25.02930 eV 2 --> A'' + e( 52 - 52) = 25.56918 eV 1 --> A'' + e( 53 - 53) = 25.62484 eV 1 --> A' + e( 54 - 55) = 25.99813 eV 2 --> A' + e( 54 - 55) = 25.99813 eV 2 --> A'' + e( 56 - 56) = 26.25524 eV 1 --> A'' + e( 57 - 57) = 26.66902 eV 1 --> A' + e( 58 - 58) = 26.77383 eV 1 --> A' + e( 59 - 60) = 27.33688 eV 2 --> A' + e( 59 - 60) = 27.33688 eV 2 --> A'' + e( 61 - 61) = 27.45284 eV 1 --> A' + e( 62 - 62) = 27.73678 eV 1 --> A' + e( 63 - 64) = 28.04529 eV 2 --> A' + e( 63 - 64) = 28.04529 eV 2 --> A'' + e( 65 - 65) = 31.36339 eV 1 --> A' + e( 66 - 67) = 32.21461 eV 2 --> A' + e( 66 - 67) = 32.21461 eV 2 --> A'' + e( 68 - 69) = 34.06200 eV 2 --> A' + e( 68 - 69) = 34.06200 eV 2 --> A'' + e( 70 - 70) = 34.07714 eV 1 --> A'' + e( 71 - 71) = 34.11054 eV 1 --> A' + e( 72 - 72) = 34.38747 eV 1 --> A' + e( 73 - 73) = 34.55504 eV 1 --> A' + e( 74 - 74) = 34.91355 eV 1 --> A' + e( 75 - 75) = 35.59298 eV 1 --> A' + e( 76 - 77) = 35.96562 eV 2 --> A' + e( 76 - 77) = 35.96562 eV 2 --> A'' + e( 78 - 78) = 36.88663 eV 1 --> A' + e( 79 - 80) = 36.98052 eV 2 --> A' + e( 79 - 80) = 36.98052 eV 2 --> A'' + e( 81 - 81) = 38.03652 eV 1 --> A'' + e( 82 - 82) = 38.05787 eV 1 --> A' + e( 83 - 83) = 38.75118 eV 1 --> A'' + e( 84 - 84) = 40.57894 eV 1 --> A' + e( 85 - 86) = 40.71659 eV 2 --> A' + e( 85 - 86) = 40.71659 eV 2 --> A'' + e( 87 - 88) = 40.97839 eV 2 --> A' + e( 87 - 88) = 40.97839 eV 2 --> A'' + e( 89 - 89) = 41.97643 eV 1 --> A' + e( 90 - 90) = 42.03248 eV 1 --> A'' + e( 91 - 91) = 43.62993 eV 1 --> A' + e( 92 - 93) = 44.74988 eV 2 --> A' + e( 92 - 93) = 44.74988 eV 2 --> A'' + e( 94 - 95) = 45.09998 eV 2 --> A' + e( 94 - 95) = 45.09998 eV 2 --> A'' + e( 96 - 96) = 46.13034 eV 1 --> A' + e( 97 - 97) = 49.02256 eV 1 --> A' + e( 98 - 98) = 50.14081 eV 1 --> A'' + e( 99 - 99) = 50.40816 eV 1 --> A'' + e(100 -101) = 50.71334 eV 2 --> A' + e(100 -101) = 50.71334 eV 2 --> A'' + e(102 -103) = 52.50274 eV 2 --> A' + e(102 -103) = 52.50274 eV 2 --> A'' + e(104 -104) = 52.64903 eV 1 --> A'' + e(105 -105) = 53.18664 eV 1 --> A' + e(106 -107) = 53.24546 eV 2 --> A' + e(106 -107) = 53.24546 eV 2 --> A'' + e(108 -108) = 53.79306 eV 1 --> A'' + e(109 -109) = 54.03912 eV 1 --> A' + e(110 -110) = 54.42443 eV 1 --> A'' + e(111 -111) = 54.47774 eV 1 --> A' + e(112 -112) = 54.49938 eV 1 --> A' + e(113 -114) = 54.86562 eV 2 --> A' + e(113 -114) = 54.86562 eV 2 --> A'' + e(115 -115) = 55.64429 eV 1 --> A'' + e(116 -117) = 56.18628 eV 2 --> A' + e(116 -117) = 56.18628 eV 2 --> A'' + e(118 -118) = 56.60628 eV 1 --> A' + e(119 -119) = 56.96557 eV 1 --> A' + e(120 -120) = 57.59250 eV 1 --> A'' + e(121 -122) = 57.69628 eV 2 --> A' + e(121 -122) = 57.69628 eV 2 --> A'' + e(123 -123) = 57.81917 eV 1 --> A' + e(124 -124) = 57.87615 eV 1 --> A' + e(125 -125) = 58.01107 eV 1 --> A' + e(126 -127) = 58.19192 eV 2 --> A' + e(126 -127) = 58.19192 eV 2 --> A'' + e(128 -128) = 58.38806 eV 1 --> A' + e(129 -129) = 59.51371 eV 1 --> A' + e(130 -130) = 60.58830 eV 1 --> A' + e(131 -132) = 61.36401 eV 2 --> A' + e(131 -132) = 61.36401 eV 2 --> A'' + e(133 -133) = 61.63214 eV 1 --> A' + e(134 -135) = 63.09381 eV 2 --> A' + e(134 -135) = 63.09381 eV 2 --> A'' + e(136 -136) = 63.64277 eV 1 --> A'' + e(137 -138) = 63.72349 eV 2 --> A' + e(137 -138) = 63.72349 eV 2 --> A'' + e(139 -140) = 65.21795 eV 2 --> A' + e(139 -140) = 65.21795 eV 2 --> A'' + e(141 -141) = 65.45281 eV 1 --> A'' + e(142 -142) = 66.00754 eV 1 --> A'' + e(143 -144) = 66.04995 eV 2 --> A' + e(143 -144) = 66.04995 eV 2 --> A'' + e(145 -145) = 66.89857 eV 1 --> A' + e(146 -147) = 67.45949 eV 2 --> A' + e(146 -147) = 67.45949 eV 2 --> A'' + e(148 -149) = 68.80679 eV 2 --> A' + e(148 -149) = 68.80679 eV 2 --> A'' + e(150 -150) = 69.00306 eV 1 --> A' + e(151 -152) = 69.03304 eV 2 --> A' + e(151 -152) = 69.03304 eV 2 --> A'' + e(153 -153) = 70.28109 eV 1 --> A' + e(154 -154) = 71.15007 eV 1 --> A'' + e(155 -156) = 71.51173 eV 2 --> A' + e(155 -156) = 71.51173 eV 2 --> A'' + e(157 -157) = 71.76676 eV 1 --> A' + e(158 -159) = 71.99188 eV 2 --> A' + e(158 -159) = 71.99188 eV 2 --> A'' + e(160 -160) = 72.24594 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32500, 0.32500, 0.10000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.09383 eV 1 --> A' + e( 2 - 2) = -6.09303 eV 1 --> A' + e( 3 - 3) = -4.31084 eV 1 --> A' + e( 4 - 5) = -3.02837 eV 2 --> A' + e( 4 - 5) = -3.02837 eV 2 --> A'' + e( 6 - 7) = -0.82761 eV 2 --> A' + e( 6 - 7) = -0.82761 eV 2 --> A'' + e( 8 - 8) = -0.66793 eV 1 --> A' + e( 9 - 9) = 1.73027 eV 1 --> A' + e( 10 - 11) = 1.87007 eV 2 --> A' + e( 10 - 11) = 1.87007 eV 2 --> A'' + e( 12 - 13) = 3.92679 eV 2 --> A' + e( 12 - 13) = 3.92679 eV 2 --> A'' + e( 14 - 14) = 4.85352 eV 1 --> A' + e( 15 - 15) = 5.11540 eV 1 --> A' + e( 16 - 17) = 5.61548 eV 2 --> A' + e( 16 - 17) = 5.61548 eV 2 --> A'' + e( 18 - 19) = 6.75173 eV 2 --> A' + e( 18 - 19) = 6.75173 eV 2 --> A'' + e( 20 - 20) = 6.91772 eV 1 --> A' + e( 21 - 21) = 6.93601 eV 1 --> A' + e( 22 - 23) = 7.68725 eV 2 --> A' + e( 22 - 23) = 7.68725 eV 2 --> A'' + e( 24 - 25) = 8.53657 eV 2 --> A' + e( 24 - 25) = 8.53657 eV 2 --> A'' + e( 26 - 26) = 8.59993 eV 1 --> A' + e( 27 - 27) = 8.68912 eV 1 --> A'' + e( 28 - 28) = 8.87167 eV 1 --> A'' + e( 29 - 29) = 9.57189 eV 1 --> A' + e( 30 - 30) = 10.39014 eV 1 --> A'' + e( 31 - 31) = 11.17119 eV 1 --> A' + e( 32 - 32) = 11.98296 eV 1 --> A'' + e( 33 - 33) = 19.25104 eV 1 --> A' + e( 34 - 34) = 19.79105 eV 1 --> A' + e( 35 - 35) = 19.87813 eV 1 --> A' + e( 36 - 37) = 20.68577 eV 2 --> A' + e( 36 - 37) = 20.68577 eV 2 --> A'' + e( 38 - 39) = 21.00998 eV 2 --> A' + e( 38 - 39) = 21.00998 eV 2 --> A'' + e( 40 - 40) = 21.02181 eV 1 --> A'' + e( 41 - 41) = 22.02413 eV 1 --> A' + e( 42 - 42) = 22.44975 eV 1 --> A' + e( 43 - 43) = 22.84036 eV 1 --> A' + e( 44 - 44) = 22.96493 eV 1 --> A'' + e( 45 - 46) = 23.89476 eV 2 --> A' + e( 45 - 46) = 23.89476 eV 2 --> A'' + e( 47 - 47) = 24.08626 eV 1 --> A' + e( 48 - 49) = 24.61485 eV 2 --> A' + e( 48 - 49) = 24.61485 eV 2 --> A'' + e( 50 - 51) = 25.01162 eV 2 --> A' + e( 50 - 51) = 25.01162 eV 2 --> A'' + e( 52 - 52) = 25.50900 eV 1 --> A'' + e( 53 - 53) = 25.54937 eV 1 --> A' + e( 54 - 55) = 26.05473 eV 2 --> A' + e( 54 - 55) = 26.05473 eV 2 --> A'' + e( 56 - 56) = 26.22888 eV 1 --> A'' + e( 57 - 57) = 26.62430 eV 1 --> A' + e( 58 - 58) = 26.77650 eV 1 --> A' + e( 59 - 60) = 27.34789 eV 2 --> A' + e( 59 - 60) = 27.34789 eV 2 --> A'' + e( 61 - 61) = 27.40737 eV 1 --> A' + e( 62 - 62) = 27.79481 eV 1 --> A' + e( 63 - 64) = 28.05455 eV 2 --> A' + e( 63 - 64) = 28.05455 eV 2 --> A'' + e( 65 - 65) = 31.21876 eV 1 --> A' + e( 66 - 67) = 32.14179 eV 2 --> A' + e( 66 - 67) = 32.14179 eV 2 --> A'' + e( 68 - 68) = 34.00507 eV 1 --> A'' + e( 69 - 70) = 34.04687 eV 2 --> A' + e( 69 - 70) = 34.04687 eV 2 --> A'' + e( 71 - 71) = 34.07610 eV 1 --> A' + e( 72 - 72) = 34.40903 eV 1 --> A' + e( 73 - 73) = 34.60018 eV 1 --> A' + e( 74 - 74) = 34.89593 eV 1 --> A' + e( 75 - 75) = 35.54263 eV 1 --> A' + e( 76 - 77) = 35.89534 eV 2 --> A' + e( 76 - 77) = 35.89534 eV 2 --> A'' + e( 78 - 78) = 36.89632 eV 1 --> A' + e( 79 - 80) = 36.94413 eV 2 --> A' + e( 79 - 80) = 36.94413 eV 2 --> A'' + e( 81 - 81) = 37.87330 eV 1 --> A'' + e( 82 - 82) = 38.09705 eV 1 --> A' + e( 83 - 83) = 38.93479 eV 1 --> A'' + e( 84 - 84) = 40.75235 eV 1 --> A' + e( 85 - 86) = 40.75786 eV 2 --> A' + e( 85 - 86) = 40.75786 eV 2 --> A'' + e( 87 - 88) = 40.86556 eV 2 --> A' + e( 87 - 88) = 40.86556 eV 2 --> A'' + e( 89 - 89) = 41.98524 eV 1 --> A'' + e( 90 - 90) = 42.28394 eV 1 --> A' + e( 91 - 91) = 43.60148 eV 1 --> A' + e( 92 - 93) = 44.77009 eV 2 --> A' + e( 92 - 93) = 44.77009 eV 2 --> A'' + e( 94 - 95) = 45.25203 eV 2 --> A' + e( 94 - 95) = 45.25203 eV 2 --> A'' + e( 96 - 96) = 46.23836 eV 1 --> A' + e( 97 - 97) = 48.80148 eV 1 --> A' + e( 98 - 98) = 50.29541 eV 1 --> A'' + e( 99 - 99) = 50.31284 eV 1 --> A'' + e(100 -101) = 50.76491 eV 2 --> A' + e(100 -101) = 50.76491 eV 2 --> A'' + e(102 -103) = 52.69272 eV 2 --> A' + e(102 -103) = 52.69272 eV 2 --> A'' + e(104 -104) = 52.82309 eV 1 --> A'' + e(105 -105) = 53.14792 eV 1 --> A' + e(106 -107) = 53.15689 eV 2 --> A' + e(106 -107) = 53.15689 eV 2 --> A'' + e(108 -108) = 53.49125 eV 1 --> A'' + e(109 -109) = 53.99769 eV 1 --> A' + e(110 -111) = 54.32434 eV 2 --> A' + e(110 -111) = 54.32434 eV 2 --> A'' + e(112 -112) = 54.42546 eV 1 --> A' + e(113 -114) = 54.86132 eV 2 --> A' + e(113 -114) = 54.86132 eV 2 --> A'' + e(115 -115) = 55.84992 eV 1 --> A'' + e(116 -117) = 56.05618 eV 2 --> A' + e(116 -117) = 56.05618 eV 2 --> A'' + e(118 -118) = 56.54160 eV 1 --> A' + e(119 -119) = 56.91666 eV 1 --> A' + e(120 -120) = 57.63902 eV 1 --> A'' + e(121 -122) = 57.70576 eV 2 --> A' + e(121 -122) = 57.70576 eV 2 --> A'' + e(123 -123) = 57.74492 eV 1 --> A' + e(124 -124) = 57.87873 eV 1 --> A' + e(125 -125) = 58.02561 eV 1 --> A' + e(126 -127) = 58.16750 eV 2 --> A' + e(126 -127) = 58.16750 eV 2 --> A'' + e(128 -128) = 58.20296 eV 1 --> A' + e(129 -129) = 59.68181 eV 1 --> A' + e(130 -130) = 60.87438 eV 1 --> A' + e(131 -132) = 61.33696 eV 2 --> A' + e(131 -132) = 61.33696 eV 2 --> A'' + e(133 -133) = 61.45567 eV 1 --> A' + e(134 -135) = 63.09953 eV 2 --> A' + e(134 -135) = 63.09953 eV 2 --> A'' + e(136 -136) = 63.62506 eV 1 --> A'' + e(137 -138) = 63.65928 eV 2 --> A' + e(137 -138) = 63.65928 eV 2 --> A'' + e(139 -140) = 65.34877 eV 2 --> A' + e(139 -140) = 65.34877 eV 2 --> A'' + e(141 -141) = 65.76057 eV 1 --> A'' + e(142 -142) = 66.11711 eV 1 --> A'' + e(143 -144) = 66.16960 eV 2 --> A' + e(143 -144) = 66.16960 eV 2 --> A'' + e(145 -145) = 66.80209 eV 1 --> A' + e(146 -147) = 67.38833 eV 2 --> A' + e(146 -147) = 67.38833 eV 2 --> A'' + e(148 -148) = 68.78258 eV 1 --> A' + e(149 -150) = 68.95241 eV 2 --> A' + e(149 -150) = 68.95241 eV 2 --> A'' + e(151 -152) = 68.99946 eV 2 --> A' + e(151 -152) = 68.99946 eV 2 --> A'' + e(153 -153) = 70.43800 eV 1 --> A' + e(154 -154) = 70.95764 eV 1 --> A'' + e(155 -156) = 71.39224 eV 2 --> A' + e(155 -156) = 71.39224 eV 2 --> A'' + e(157 -157) = 71.68442 eV 1 --> A' + e(158 -159) = 71.93929 eV 2 --> A' + e(158 -159) = 71.93929 eV 2 --> A'' + e(160 -160) = 72.15461 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32917, 0.32917, 0.09167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.05906 eV 1 --> A' + e( 2 - 2) = -6.05811 eV 1 --> A' + e( 3 - 3) = -4.42298 eV 1 --> A' + e( 4 - 5) = -3.06583 eV 2 --> A' + e( 4 - 5) = -3.06583 eV 2 --> A'' + e( 6 - 7) = -0.75832 eV 2 --> A' + e( 6 - 7) = -0.75832 eV 2 --> A'' + e( 8 - 8) = -0.69975 eV 1 --> A' + e( 9 - 9) = 1.81373 eV 1 --> A' + e( 10 - 11) = 1.85659 eV 2 --> A' + e( 10 - 11) = 1.85659 eV 2 --> A'' + e( 12 - 13) = 4.01136 eV 2 --> A' + e( 12 - 13) = 4.01136 eV 2 --> A'' + e( 14 - 14) = 4.76944 eV 1 --> A' + e( 15 - 15) = 5.27135 eV 1 --> A' + e( 16 - 17) = 5.55929 eV 2 --> A' + e( 16 - 17) = 5.55929 eV 2 --> A'' + e( 18 - 19) = 6.68044 eV 2 --> A' + e( 18 - 19) = 6.68044 eV 2 --> A'' + e( 20 - 20) = 6.93021 eV 1 --> A' + e( 21 - 21) = 6.95065 eV 1 --> A' + e( 22 - 23) = 7.61154 eV 2 --> A' + e( 22 - 23) = 7.61154 eV 2 --> A'' + e( 24 - 25) = 8.58234 eV 2 --> A' + e( 24 - 25) = 8.58234 eV 2 --> A'' + e( 26 - 26) = 8.70694 eV 1 --> A' + e( 27 - 27) = 8.71460 eV 1 --> A'' + e( 28 - 28) = 8.90878 eV 1 --> A'' + e( 29 - 29) = 9.41164 eV 1 --> A' + e( 30 - 30) = 10.30941 eV 1 --> A'' + e( 31 - 31) = 11.07841 eV 1 --> A' + e( 32 - 32) = 11.96804 eV 1 --> A'' + e( 33 - 33) = 19.22594 eV 1 --> A' + e( 34 - 34) = 19.79441 eV 1 --> A' + e( 35 - 35) = 19.81570 eV 1 --> A' + e( 36 - 37) = 20.79549 eV 2 --> A' + e( 36 - 37) = 20.79549 eV 2 --> A'' + e( 38 - 38) = 21.05517 eV 1 --> A'' + e( 39 - 40) = 21.15572 eV 2 --> A' + e( 39 - 40) = 21.15572 eV 2 --> A'' + e( 41 - 41) = 22.03945 eV 1 --> A' + e( 42 - 42) = 22.54051 eV 1 --> A' + e( 43 - 43) = 22.96795 eV 1 --> A' + e( 44 - 44) = 23.09247 eV 1 --> A'' + e( 45 - 46) = 23.80907 eV 2 --> A' + e( 45 - 46) = 23.80907 eV 2 --> A'' + e( 47 - 47) = 24.09486 eV 1 --> A' + e( 48 - 49) = 24.52106 eV 2 --> A' + e( 48 - 49) = 24.52106 eV 2 --> A'' + e( 50 - 51) = 25.00376 eV 2 --> A' + e( 50 - 51) = 25.00376 eV 2 --> A'' + e( 52 - 52) = 25.44649 eV 1 --> A'' + e( 53 - 53) = 25.47279 eV 1 --> A' + e( 54 - 55) = 26.11297 eV 2 --> A' + e( 54 - 55) = 26.11297 eV 2 --> A'' + e( 56 - 56) = 26.19838 eV 1 --> A'' + e( 57 - 57) = 26.46905 eV 1 --> A' + e( 58 - 58) = 26.88079 eV 1 --> A' + e( 59 - 60) = 27.35406 eV 2 --> A' + e( 59 - 60) = 27.35406 eV 2 --> A'' + e( 61 - 61) = 27.36315 eV 1 --> A' + e( 62 - 62) = 27.85222 eV 1 --> A' + e( 63 - 64) = 28.04760 eV 2 --> A' + e( 63 - 64) = 28.04760 eV 2 --> A'' + e( 65 - 65) = 31.07501 eV 1 --> A' + e( 66 - 67) = 32.08086 eV 2 --> A' + e( 66 - 67) = 32.08086 eV 2 --> A'' + e( 68 - 68) = 33.93803 eV 1 --> A'' + e( 69 - 70) = 34.03090 eV 2 --> A' + e( 69 - 70) = 34.03090 eV 2 --> A'' + e( 71 - 71) = 34.04750 eV 1 --> A' + e( 72 - 72) = 34.42920 eV 1 --> A' + e( 73 - 73) = 34.64837 eV 1 --> A' + e( 74 - 74) = 34.86239 eV 1 --> A' + e( 75 - 75) = 35.50351 eV 1 --> A' + e( 76 - 77) = 35.82714 eV 2 --> A' + e( 76 - 77) = 35.82714 eV 2 --> A'' + e( 78 - 79) = 36.90435 eV 2 --> A' + e( 78 - 79) = 36.90435 eV 2 --> A'' + e( 80 - 80) = 36.90735 eV 1 --> A' + e( 81 - 81) = 37.71459 eV 1 --> A'' + e( 82 - 82) = 38.13088 eV 1 --> A' + e( 83 - 83) = 39.12000 eV 1 --> A'' + e( 84 - 85) = 40.75070 eV 2 --> A' + e( 84 - 85) = 40.75070 eV 2 --> A'' + e( 86 - 87) = 40.80304 eV 2 --> A' + e( 86 - 87) = 40.80304 eV 2 --> A'' + e( 88 - 88) = 40.93225 eV 1 --> A' + e( 89 - 89) = 41.93214 eV 1 --> A'' + e( 90 - 90) = 42.59727 eV 1 --> A' + e( 91 - 91) = 43.57385 eV 1 --> A' + e( 92 - 93) = 44.79180 eV 2 --> A' + e( 92 - 93) = 44.79180 eV 2 --> A'' + e( 94 - 95) = 45.40845 eV 2 --> A' + e( 94 - 95) = 45.40845 eV 2 --> A'' + e( 96 - 96) = 46.34392 eV 1 --> A' + e( 97 - 97) = 48.58170 eV 1 --> A' + e( 98 - 98) = 50.22120 eV 1 --> A'' + e( 99 - 99) = 50.45179 eV 1 --> A'' + e(100 -101) = 50.78502 eV 2 --> A' + e(100 -101) = 50.78502 eV 2 --> A'' + e(102 -103) = 52.87400 eV 2 --> A' + e(102 -103) = 52.87400 eV 2 --> A'' + e(104 -104) = 52.99125 eV 1 --> A'' + e(105 -106) = 53.10450 eV 2 --> A' + e(105 -106) = 53.10450 eV 2 --> A'' + e(107 -107) = 53.10756 eV 1 --> A' + e(108 -108) = 53.20044 eV 1 --> A'' + e(109 -109) = 53.95763 eV 1 --> A' + e(110 -110) = 54.15959 eV 1 --> A' + e(111 -111) = 54.22550 eV 1 --> A'' + e(112 -112) = 54.35547 eV 1 --> A' + e(113 -114) = 54.86456 eV 2 --> A' + e(113 -114) = 54.86456 eV 2 --> A'' + e(115 -116) = 55.92647 eV 2 --> A' + e(115 -116) = 55.92647 eV 2 --> A'' + e(117 -117) = 56.05802 eV 1 --> A'' + e(118 -118) = 56.46889 eV 1 --> A' + e(119 -119) = 56.86411 eV 1 --> A' + e(120 -120) = 57.48256 eV 1 --> A' + e(121 -121) = 57.67950 eV 1 --> A'' + e(122 -123) = 57.71872 eV 2 --> A' + e(122 -123) = 57.71872 eV 2 --> A'' + e(124 -124) = 57.93912 eV 1 --> A' + e(125 -125) = 58.04436 eV 1 --> A' + e(126 -127) = 58.14181 eV 2 --> A' + e(126 -127) = 58.14181 eV 2 --> A'' + e(128 -128) = 58.15898 eV 1 --> A' + e(129 -129) = 59.85585 eV 1 --> A' + e(130 -130) = 61.16720 eV 1 --> A' + e(131 -131) = 61.27141 eV 1 --> A' + e(132 -133) = 61.29700 eV 2 --> A' + e(132 -133) = 61.29700 eV 2 --> A'' + e(134 -135) = 63.11304 eV 2 --> A' + e(134 -135) = 63.11304 eV 2 --> A'' + e(136 -137) = 63.59926 eV 2 --> A' + e(136 -137) = 63.59926 eV 2 --> A'' + e(138 -138) = 63.61139 eV 1 --> A'' + e(139 -140) = 65.47890 eV 2 --> A' + e(139 -140) = 65.47890 eV 2 --> A'' + e(141 -141) = 66.06022 eV 1 --> A'' + e(142 -142) = 66.23048 eV 1 --> A'' + e(143 -144) = 66.29182 eV 2 --> A' + e(143 -144) = 66.29182 eV 2 --> A'' + e(145 -145) = 66.72460 eV 1 --> A' + e(146 -147) = 67.29592 eV 2 --> A' + e(146 -147) = 67.29592 eV 2 --> A'' + e(148 -148) = 68.52762 eV 1 --> A' + e(149 -150) = 68.97215 eV 2 --> A' + e(149 -150) = 68.97215 eV 2 --> A'' + e(151 -152) = 69.08673 eV 2 --> A' + e(151 -152) = 69.08673 eV 2 --> A'' + e(153 -153) = 70.58908 eV 1 --> A' + e(154 -154) = 70.75263 eV 1 --> A'' + e(155 -156) = 71.28067 eV 2 --> A' + e(155 -156) = 71.28067 eV 2 --> A'' + e(157 -157) = 71.60250 eV 1 --> A' + e(158 -159) = 71.88528 eV 2 --> A' + e(158 -159) = 71.88528 eV 2 --> A'' + e(160 -160) = 72.05738 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33333, 0.33333, 0.08333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.02230 eV 1 --> A' + e( 2 - 2) = -6.02132 eV 1 --> A' + e( 3 - 3) = -4.53361 eV 1 --> A' + e( 4 - 5) = -3.10186 eV 2 --> A' + e( 4 - 5) = -3.10186 eV 2 --> A'' + e( 6 - 6) = -0.74156 eV 1 --> A' + e( 7 - 8) = -0.68988 eV 2 --> A' + e( 7 - 8) = -0.68988 eV 2 --> A'' + e( 9 - 10) = 1.84625 eV 2 --> A' + e( 9 - 10) = 1.84625 eV 2 --> A'' + e( 11 - 11) = 1.90824 eV 1 --> A' + e( 12 - 13) = 4.09572 eV 2 --> A' + e( 12 - 13) = 4.09572 eV 2 --> A'' + e( 14 - 14) = 4.68842 eV 1 --> A' + e( 15 - 15) = 5.42837 eV 1 --> A' + e( 16 - 17) = 5.50378 eV 2 --> A' + e( 16 - 17) = 5.50378 eV 2 --> A'' + e( 18 - 19) = 6.60480 eV 2 --> A' + e( 18 - 19) = 6.60480 eV 2 --> A'' + e( 20 - 20) = 6.94286 eV 1 --> A' + e( 21 - 21) = 6.96517 eV 1 --> A' + e( 22 - 23) = 7.53532 eV 2 --> A' + e( 22 - 23) = 7.53532 eV 2 --> A'' + e( 24 - 25) = 8.63210 eV 2 --> A' + e( 24 - 25) = 8.63210 eV 2 --> A'' + e( 26 - 26) = 8.74155 eV 1 --> A'' + e( 27 - 27) = 8.81270 eV 1 --> A' + e( 28 - 28) = 8.94755 eV 1 --> A'' + e( 29 - 29) = 9.24966 eV 1 --> A' + e( 30 - 30) = 10.22845 eV 1 --> A'' + e( 31 - 31) = 10.98097 eV 1 --> A' + e( 32 - 32) = 11.95055 eV 1 --> A'' + e( 33 - 33) = 19.19918 eV 1 --> A' + e( 34 - 34) = 19.71066 eV 1 --> A' + e( 35 - 35) = 19.84199 eV 1 --> A' + e( 36 - 37) = 20.90547 eV 2 --> A' + e( 36 - 37) = 20.90547 eV 2 --> A'' + e( 38 - 38) = 21.09227 eV 1 --> A'' + e( 39 - 40) = 21.30600 eV 2 --> A' + e( 39 - 40) = 21.30600 eV 2 --> A'' + e( 41 - 41) = 22.05305 eV 1 --> A' + e( 42 - 42) = 22.63263 eV 1 --> A' + e( 43 - 43) = 23.09911 eV 1 --> A' + e( 44 - 44) = 23.22222 eV 1 --> A'' + e( 45 - 46) = 23.72101 eV 2 --> A' + e( 45 - 46) = 23.72101 eV 2 --> A'' + e( 47 - 47) = 24.10882 eV 1 --> A' + e( 48 - 49) = 24.42693 eV 2 --> A' + e( 48 - 49) = 24.42693 eV 2 --> A'' + e( 50 - 51) = 25.00539 eV 2 --> A' + e( 50 - 51) = 25.00539 eV 2 --> A'' + e( 52 - 52) = 25.38164 eV 1 --> A'' + e( 53 - 53) = 25.39469 eV 1 --> A' + e( 54 - 54) = 26.16422 eV 1 --> A'' + e( 55 - 56) = 26.17517 eV 2 --> A' + e( 55 - 56) = 26.17517 eV 2 --> A'' + e( 57 - 57) = 26.30872 eV 1 --> A' + e( 58 - 58) = 26.98162 eV 1 --> A' + e( 59 - 59) = 27.32159 eV 1 --> A' + e( 60 - 61) = 27.35503 eV 2 --> A' + e( 60 - 61) = 27.35503 eV 2 --> A'' + e( 62 - 62) = 27.90915 eV 1 --> A' + e( 63 - 64) = 28.02274 eV 2 --> A' + e( 63 - 64) = 28.02274 eV 2 --> A'' + e( 65 - 65) = 30.93554 eV 1 --> A' + e( 66 - 67) = 32.03382 eV 2 --> A' + e( 66 - 67) = 32.03382 eV 2 --> A'' + e( 68 - 68) = 33.87617 eV 1 --> A'' + e( 69 - 70) = 34.01161 eV 2 --> A' + e( 69 - 70) = 34.01161 eV 2 --> A'' + e( 71 - 71) = 34.02471 eV 1 --> A' + e( 72 - 72) = 34.44857 eV 1 --> A' + e( 73 - 73) = 34.69910 eV 1 --> A' + e( 74 - 74) = 34.81155 eV 1 --> A' + e( 75 - 75) = 35.47376 eV 1 --> A' + e( 76 - 77) = 35.76064 eV 2 --> A' + e( 76 - 77) = 35.76064 eV 2 --> A'' + e( 78 - 79) = 36.86614 eV 2 --> A' + e( 78 - 79) = 36.86614 eV 2 --> A'' + e( 80 - 80) = 36.92157 eV 1 --> A' + e( 81 - 81) = 37.56096 eV 1 --> A'' + e( 82 - 82) = 38.16432 eV 1 --> A' + e( 83 - 83) = 39.30670 eV 1 --> A'' + e( 84 - 85) = 40.63405 eV 2 --> A' + e( 84 - 85) = 40.63405 eV 2 --> A'' + e( 86 - 87) = 40.85218 eV 2 --> A' + e( 86 - 87) = 40.85218 eV 2 --> A'' + e( 88 - 88) = 41.11852 eV 1 --> A' + e( 89 - 89) = 41.87432 eV 1 --> A'' + e( 90 - 90) = 42.91594 eV 1 --> A' + e( 91 - 91) = 43.54664 eV 1 --> A' + e( 92 - 93) = 44.81607 eV 2 --> A' + e( 92 - 93) = 44.81607 eV 2 --> A'' + e( 94 - 95) = 45.56721 eV 2 --> A' + e( 94 - 95) = 45.56721 eV 2 --> A'' + e( 96 - 96) = 46.44606 eV 1 --> A' + e( 97 - 97) = 48.36341 eV 1 --> A' + e( 98 - 98) = 50.13325 eV 1 --> A'' + e( 99 - 99) = 50.60330 eV 1 --> A'' + e(100 -101) = 50.76810 eV 2 --> A' + e(100 -101) = 50.76810 eV 2 --> A'' + e(102 -102) = 52.92600 eV 1 --> A'' + e(103 -104) = 53.04461 eV 2 --> A' + e(103 -104) = 53.04461 eV 2 --> A'' + e(105 -105) = 53.06610 eV 1 --> A' + e(106 -107) = 53.09384 eV 2 --> A' + e(106 -107) = 53.09384 eV 2 --> A'' + e(108 -108) = 53.15301 eV 1 --> A'' + e(109 -109) = 53.91734 eV 1 --> A' + e(110 -110) = 53.98713 eV 1 --> A' + e(111 -111) = 54.12805 eV 1 --> A'' + e(112 -112) = 54.28939 eV 1 --> A' + e(113 -114) = 54.87902 eV 2 --> A' + e(113 -114) = 54.87902 eV 2 --> A'' + e(115 -116) = 55.79748 eV 2 --> A' + e(115 -116) = 55.79748 eV 2 --> A'' + e(117 -117) = 56.26860 eV 1 --> A'' + e(118 -118) = 56.38889 eV 1 --> A' + e(119 -119) = 56.80939 eV 1 --> A' + e(120 -120) = 57.17661 eV 1 --> A' + e(121 -121) = 57.71468 eV 1 --> A'' + e(122 -123) = 57.73735 eV 2 --> A' + e(122 -123) = 57.73735 eV 2 --> A'' + e(124 -124) = 57.99993 eV 1 --> A' + e(125 -125) = 58.06817 eV 1 --> A' + e(126 -127) = 58.11426 eV 2 --> A' + e(126 -127) = 58.11426 eV 2 --> A'' + e(128 -128) = 58.16980 eV 1 --> A' + e(129 -129) = 60.03564 eV 1 --> A' + e(130 -130) = 61.07815 eV 1 --> A' + e(131 -132) = 61.24580 eV 2 --> A' + e(131 -132) = 61.24580 eV 2 --> A'' + e(133 -133) = 61.46598 eV 1 --> A' + e(134 -135) = 63.13359 eV 2 --> A' + e(134 -135) = 63.13359 eV 2 --> A'' + e(136 -137) = 63.54294 eV 2 --> A' + e(136 -137) = 63.54294 eV 2 --> A'' + e(138 -138) = 63.60307 eV 1 --> A'' + e(139 -140) = 65.60309 eV 2 --> A' + e(139 -140) = 65.60309 eV 2 --> A'' + e(141 -141) = 66.34783 eV 1 --> A'' + e(142 -142) = 66.35039 eV 1 --> A'' + e(143 -144) = 66.41602 eV 2 --> A' + e(143 -144) = 66.41602 eV 2 --> A'' + e(145 -145) = 66.66836 eV 1 --> A' + e(146 -147) = 67.19632 eV 2 --> A' + e(146 -147) = 67.19632 eV 2 --> A'' + e(148 -148) = 68.24248 eV 1 --> A' + e(149 -150) = 68.94332 eV 2 --> A' + e(149 -150) = 68.94332 eV 2 --> A'' + e(151 -152) = 69.20533 eV 2 --> A' + e(151 -152) = 69.20533 eV 2 --> A'' + e(153 -153) = 70.53520 eV 1 --> A'' + e(154 -154) = 70.73460 eV 1 --> A' + e(155 -156) = 71.18175 eV 2 --> A' + e(155 -156) = 71.18175 eV 2 --> A'' + e(157 -157) = 71.52174 eV 1 --> A' + e(158 -159) = 71.82901 eV 2 --> A' + e(158 -159) = 71.82901 eV 2 --> A'' + e(160 -160) = 71.95488 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33750, 0.33750, 0.07500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.98382 eV 1 --> A' + e( 2 - 2) = -5.98277 eV 1 --> A' + e( 3 - 3) = -4.64269 eV 1 --> A' + e( 4 - 5) = -3.13625 eV 2 --> A' + e( 4 - 5) = -3.13625 eV 2 --> A'' + e( 6 - 6) = -0.79193 eV 1 --> A' + e( 7 - 8) = -0.62302 eV 2 --> A' + e( 7 - 8) = -0.62302 eV 2 --> A'' + e( 9 - 10) = 1.83912 eV 2 --> A' + e( 9 - 10) = 1.83912 eV 2 --> A'' + e( 11 - 11) = 2.01118 eV 1 --> A' + e( 12 - 13) = 4.17880 eV 2 --> A' + e( 12 - 13) = 4.17880 eV 2 --> A'' + e( 14 - 14) = 4.61066 eV 1 --> A' + e( 15 - 16) = 5.44781 eV 2 --> A' + e( 15 - 16) = 5.44781 eV 2 --> A'' + e( 17 - 17) = 5.58657 eV 1 --> A' + e( 18 - 19) = 6.52497 eV 2 --> A' + e( 18 - 19) = 6.52497 eV 2 --> A'' + e( 20 - 20) = 6.95517 eV 1 --> A' + e( 21 - 21) = 6.97922 eV 1 --> A' + e( 22 - 23) = 7.45820 eV 2 --> A' + e( 22 - 23) = 7.45820 eV 2 --> A'' + e( 24 - 25) = 8.68550 eV 2 --> A' + e( 24 - 25) = 8.68550 eV 2 --> A'' + e( 26 - 26) = 8.76955 eV 1 --> A'' + e( 27 - 27) = 8.91842 eV 1 --> A' + e( 28 - 28) = 8.98809 eV 1 --> A'' + e( 29 - 29) = 9.08651 eV 1 --> A' + e( 30 - 30) = 10.14733 eV 1 --> A'' + e( 31 - 31) = 10.87922 eV 1 --> A' + e( 32 - 32) = 11.92986 eV 1 --> A'' + e( 33 - 33) = 19.17179 eV 1 --> A' + e( 34 - 34) = 19.62696 eV 1 --> A' + e( 35 - 35) = 19.86880 eV 1 --> A' + e( 36 - 37) = 21.01518 eV 2 --> A' + e( 36 - 37) = 21.01518 eV 2 --> A'' + e( 38 - 38) = 21.13223 eV 1 --> A'' + e( 39 - 40) = 21.45871 eV 2 --> A' + e( 39 - 40) = 21.45871 eV 2 --> A'' + e( 41 - 41) = 22.06406 eV 1 --> A' + e( 42 - 42) = 22.72473 eV 1 --> A' + e( 43 - 43) = 23.23348 eV 1 --> A' + e( 44 - 44) = 23.35229 eV 1 --> A'' + e( 45 - 46) = 23.63120 eV 2 --> A' + e( 45 - 46) = 23.63120 eV 2 --> A'' + e( 47 - 47) = 24.12874 eV 1 --> A' + e( 48 - 49) = 24.33296 eV 2 --> A' + e( 48 - 49) = 24.33296 eV 2 --> A'' + e( 50 - 51) = 25.01635 eV 2 --> A' + e( 50 - 51) = 25.01635 eV 2 --> A'' + e( 52 - 52) = 25.31443 eV 1 --> A'' + e( 53 - 53) = 25.31582 eV 1 --> A' + e( 54 - 54) = 26.12549 eV 1 --> A'' + e( 55 - 55) = 26.14333 eV 1 --> A' + e( 56 - 57) = 26.23816 eV 2 --> A' + e( 56 - 57) = 26.23816 eV 2 --> A'' + e( 58 - 58) = 27.07583 eV 1 --> A' + e( 59 - 59) = 27.28096 eV 1 --> A' + e( 60 - 61) = 27.35116 eV 2 --> A' + e( 60 - 61) = 27.35116 eV 2 --> A'' + e( 62 - 62) = 27.96420 eV 1 --> A' + e( 63 - 64) = 27.97878 eV 2 --> A' + e( 63 - 64) = 27.97878 eV 2 --> A'' + e( 65 - 65) = 30.80115 eV 1 --> A' + e( 66 - 67) = 31.99969 eV 2 --> A' + e( 66 - 67) = 31.99969 eV 2 --> A'' + e( 68 - 68) = 33.81961 eV 1 --> A'' + e( 69 - 70) = 33.98849 eV 2 --> A' + e( 69 - 70) = 33.98849 eV 2 --> A'' + e( 71 - 71) = 34.00697 eV 1 --> A' + e( 72 - 72) = 34.46510 eV 1 --> A' + e( 73 - 73) = 34.75118 eV 1 --> A' + e( 74 - 74) = 34.75190 eV 1 --> A' + e( 75 - 75) = 35.45219 eV 1 --> A' + e( 76 - 77) = 35.69623 eV 2 --> A' + e( 76 - 77) = 35.69623 eV 2 --> A'' + e( 78 - 79) = 36.82608 eV 2 --> A' + e( 78 - 79) = 36.82608 eV 2 --> A'' + e( 80 - 80) = 36.93633 eV 1 --> A' + e( 81 - 81) = 37.41261 eV 1 --> A'' + e( 82 - 82) = 38.19029 eV 1 --> A' + e( 83 - 83) = 39.49462 eV 1 --> A'' + e( 84 - 85) = 40.51694 eV 2 --> A' + e( 84 - 85) = 40.51694 eV 2 --> A'' + e( 86 - 87) = 40.90425 eV 2 --> A' + e( 86 - 87) = 40.90425 eV 2 --> A'' + e( 88 - 88) = 41.31084 eV 1 --> A' + e( 89 - 89) = 41.81288 eV 1 --> A'' + e( 90 - 90) = 43.23916 eV 1 --> A' + e( 91 - 91) = 43.52019 eV 1 --> A' + e( 92 - 93) = 44.84159 eV 2 --> A' + e( 92 - 93) = 44.84159 eV 2 --> A'' + e( 94 - 95) = 45.72640 eV 2 --> A' + e( 94 - 95) = 45.72640 eV 2 --> A'' + e( 96 - 96) = 46.54282 eV 1 --> A' + e( 97 - 97) = 48.14675 eV 1 --> A' + e( 98 - 98) = 50.04895 eV 1 --> A'' + e( 99 -100) = 50.71420 eV 2 --> A' + e( 99 -100) = 50.71420 eV 2 --> A'' + e(101 -101) = 50.73909 eV 1 --> A'' + e(102 -102) = 52.67773 eV 1 --> A'' + e(103 -103) = 53.02379 eV 1 --> A' + e(104 -105) = 53.12584 eV 2 --> A' + e(104 -105) = 53.12584 eV 2 --> A'' + e(106 -107) = 53.20124 eV 2 --> A' + e(106 -107) = 53.20124 eV 2 --> A'' + e(108 -108) = 53.30675 eV 1 --> A'' + e(109 -109) = 53.80795 eV 1 --> A' + e(110 -110) = 53.87455 eV 1 --> A' + e(111 -111) = 54.03090 eV 1 --> A'' + e(112 -112) = 54.22708 eV 1 --> A' + e(113 -114) = 54.90467 eV 2 --> A' + e(113 -114) = 54.90467 eV 2 --> A'' + e(115 -116) = 55.66810 eV 2 --> A' + e(115 -116) = 55.66810 eV 2 --> A'' + e(117 -117) = 56.30195 eV 1 --> A' + e(118 -118) = 56.48135 eV 1 --> A'' + e(119 -119) = 56.75123 eV 1 --> A' + e(120 -120) = 56.86816 eV 1 --> A' + e(121 -121) = 57.74202 eV 1 --> A'' + e(122 -123) = 57.76076 eV 2 --> A' + e(122 -123) = 57.76076 eV 2 --> A'' + e(124 -124) = 58.06084 eV 1 --> A' + e(125 -126) = 58.08412 eV 2 --> A' + e(125 -126) = 58.08412 eV 2 --> A'' + e(127 -127) = 58.09690 eV 1 --> A' + e(128 -128) = 58.19813 eV 1 --> A' + e(129 -129) = 60.22050 eV 1 --> A' + e(130 -130) = 60.87381 eV 1 --> A' + e(131 -132) = 61.18398 eV 2 --> A' + e(131 -132) = 61.18398 eV 2 --> A'' + e(133 -133) = 61.76959 eV 1 --> A' + e(134 -135) = 63.16086 eV 2 --> A' + e(134 -135) = 63.16086 eV 2 --> A'' + e(136 -137) = 63.48850 eV 2 --> A' + e(136 -137) = 63.48850 eV 2 --> A'' + e(138 -138) = 63.60086 eV 1 --> A'' + e(139 -140) = 65.71039 eV 2 --> A' + e(139 -140) = 65.71039 eV 2 --> A'' + e(141 -141) = 66.46938 eV 1 --> A'' + e(142 -143) = 66.54211 eV 2 --> A' + e(142 -143) = 66.54211 eV 2 --> A'' + e(144 -144) = 66.62853 eV 1 --> A'' + e(145 -145) = 66.63237 eV 1 --> A' + e(146 -147) = 67.10355 eV 2 --> A' + e(146 -147) = 67.10355 eV 2 --> A'' + e(148 -148) = 67.93673 eV 1 --> A' + e(149 -150) = 68.90642 eV 2 --> A' + e(149 -150) = 68.90642 eV 2 --> A'' + e(151 -152) = 69.30293 eV 2 --> A' + e(151 -152) = 69.30293 eV 2 --> A'' + e(153 -153) = 70.30476 eV 1 --> A'' + e(154 -154) = 70.87470 eV 1 --> A' + e(155 -156) = 71.10072 eV 2 --> A' + e(155 -156) = 71.10072 eV 2 --> A'' + e(157 -157) = 71.44211 eV 1 --> A' + e(158 -159) = 71.77082 eV 2 --> A' + e(158 -159) = 71.77082 eV 2 --> A'' + e(160 -160) = 71.84738 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.34167, 0.34167, 0.06667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.94365 eV 1 --> A' + e( 2 - 2) = -5.94239 eV 1 --> A' + e( 3 - 3) = -4.75019 eV 1 --> A' + e( 4 - 5) = -3.16899 eV 2 --> A' + e( 4 - 5) = -3.16899 eV 2 --> A'' + e( 6 - 6) = -0.84863 eV 1 --> A' + e( 7 - 8) = -0.55740 eV 2 --> A' + e( 7 - 8) = -0.55740 eV 2 --> A'' + e( 9 - 10) = 1.83540 eV 2 --> A' + e( 9 - 10) = 1.83540 eV 2 --> A'' + e( 11 - 11) = 2.12067 eV 1 --> A' + e( 12 - 13) = 4.26110 eV 2 --> A' + e( 12 - 13) = 4.26110 eV 2 --> A'' + e( 14 - 14) = 4.53718 eV 1 --> A' + e( 15 - 16) = 5.39236 eV 2 --> A' + e( 15 - 16) = 5.39236 eV 2 --> A'' + e( 17 - 17) = 5.74580 eV 1 --> A' + e( 18 - 19) = 6.44272 eV 2 --> A' + e( 18 - 19) = 6.44272 eV 2 --> A'' + e( 20 - 20) = 6.96743 eV 1 --> A' + e( 21 - 21) = 6.99191 eV 1 --> A' + e( 22 - 23) = 7.38123 eV 2 --> A' + e( 22 - 23) = 7.38123 eV 2 --> A'' + e( 24 - 25) = 8.74111 eV 2 --> A' + e( 24 - 25) = 8.74111 eV 2 --> A'' + e( 26 - 26) = 8.79934 eV 1 --> A'' + e( 27 - 27) = 8.92279 eV 1 --> A' + e( 28 - 28) = 9.02342 eV 1 --> A' + e( 29 - 29) = 9.03032 eV 1 --> A'' + e( 30 - 30) = 10.06536 eV 1 --> A'' + e( 31 - 31) = 10.77311 eV 1 --> A' + e( 32 - 32) = 11.90717 eV 1 --> A'' + e( 33 - 33) = 19.14340 eV 1 --> A' + e( 34 - 34) = 19.54237 eV 1 --> A' + e( 35 - 35) = 19.89765 eV 1 --> A' + e( 36 - 37) = 21.12344 eV 2 --> A' + e( 36 - 37) = 21.12344 eV 2 --> A'' + e( 38 - 38) = 21.17423 eV 1 --> A'' + e( 39 - 40) = 21.61356 eV 2 --> A' + e( 39 - 40) = 21.61356 eV 2 --> A'' + e( 41 - 41) = 22.07197 eV 1 --> A' + e( 42 - 42) = 22.81588 eV 1 --> A' + e( 43 - 43) = 23.36903 eV 1 --> A' + e( 44 - 44) = 23.48464 eV 1 --> A'' + e( 45 - 46) = 23.54032 eV 2 --> A' + e( 45 - 46) = 23.54032 eV 2 --> A'' + e( 47 - 47) = 24.15412 eV 1 --> A' + e( 48 - 49) = 24.24027 eV 2 --> A' + e( 48 - 49) = 24.24027 eV 2 --> A'' + e( 50 - 51) = 25.03599 eV 2 --> A' + e( 50 - 51) = 25.03599 eV 2 --> A'' + e( 52 - 52) = 25.23581 eV 1 --> A' + e( 53 - 53) = 25.24484 eV 1 --> A'' + e( 54 - 54) = 25.97468 eV 1 --> A' + e( 55 - 55) = 26.08380 eV 1 --> A'' + e( 56 - 57) = 26.30323 eV 2 --> A' + e( 56 - 57) = 26.30323 eV 2 --> A'' + e( 58 - 58) = 27.16781 eV 1 --> A' + e( 59 - 59) = 27.24271 eV 1 --> A' + e( 60 - 61) = 27.34118 eV 2 --> A' + e( 60 - 61) = 27.34118 eV 2 --> A'' + e( 62 - 63) = 27.91700 eV 2 --> A' + e( 62 - 63) = 27.91700 eV 2 --> A'' + e( 64 - 64) = 28.01685 eV 1 --> A' + e( 65 - 65) = 30.67495 eV 1 --> A' + e( 66 - 67) = 31.98131 eV 2 --> A' + e( 66 - 67) = 31.98131 eV 2 --> A'' + e( 68 - 68) = 33.76849 eV 1 --> A'' + e( 69 - 70) = 33.96268 eV 2 --> A' + e( 69 - 70) = 33.96268 eV 2 --> A'' + e( 71 - 71) = 33.99478 eV 1 --> A' + e( 72 - 72) = 34.47859 eV 1 --> A' + e( 73 - 73) = 34.68337 eV 1 --> A' + e( 74 - 74) = 34.80521 eV 1 --> A' + e( 75 - 75) = 35.43562 eV 1 --> A' + e( 76 - 77) = 35.63281 eV 2 --> A' + e( 76 - 77) = 35.63281 eV 2 --> A'' + e( 78 - 79) = 36.78629 eV 2 --> A' + e( 78 - 79) = 36.78629 eV 2 --> A'' + e( 80 - 80) = 36.95277 eV 1 --> A' + e( 81 - 81) = 37.27002 eV 1 --> A'' + e( 82 - 82) = 38.21872 eV 1 --> A' + e( 83 - 83) = 39.68383 eV 1 --> A'' + e( 84 - 85) = 40.40043 eV 2 --> A' + e( 84 - 85) = 40.40043 eV 2 --> A'' + e( 86 - 87) = 40.95927 eV 2 --> A' + e( 86 - 87) = 40.95927 eV 2 --> A'' + e( 88 - 88) = 41.50931 eV 1 --> A' + e( 89 - 89) = 41.74880 eV 1 --> A'' + e( 90 - 90) = 43.49412 eV 1 --> A' + e( 91 - 91) = 43.56640 eV 1 --> A' + e( 92 - 93) = 44.86933 eV 2 --> A' + e( 92 - 93) = 44.86933 eV 2 --> A'' + e( 94 - 95) = 45.88417 eV 2 --> A' + e( 94 - 95) = 45.88417 eV 2 --> A'' + e( 96 - 96) = 46.63475 eV 1 --> A' + e( 97 - 97) = 47.93186 eV 1 --> A' + e( 98 - 98) = 49.96786 eV 1 --> A'' + e( 99 -100) = 50.62773 eV 2 --> A' + e( 99 -100) = 50.62773 eV 2 --> A'' + e(101 -101) = 50.84043 eV 1 --> A'' + e(102 -102) = 52.47323 eV 1 --> A'' + e(103 -103) = 52.98105 eV 1 --> A' + e(104 -105) = 53.19796 eV 2 --> A' + e(104 -105) = 53.19796 eV 2 --> A'' + e(106 -107) = 53.34273 eV 2 --> A' + e(106 -107) = 53.34273 eV 2 --> A'' + e(108 -108) = 53.45289 eV 1 --> A'' + e(109 -109) = 53.62686 eV 1 --> A' + e(110 -110) = 53.82599 eV 1 --> A' + e(111 -111) = 53.93564 eV 1 --> A'' + e(112 -112) = 54.16785 eV 1 --> A' + e(113 -114) = 54.94418 eV 2 --> A' + e(113 -114) = 54.94418 eV 2 --> A'' + e(115 -116) = 55.53901 eV 2 --> A' + e(115 -116) = 55.53901 eV 2 --> A'' + e(117 -117) = 56.20856 eV 1 --> A' + e(118 -118) = 56.57013 eV 1 --> A' + e(119 -119) = 56.68829 eV 1 --> A' + e(120 -120) = 56.69660 eV 1 --> A'' + e(121 -121) = 57.76039 eV 1 --> A'' + e(122 -123) = 57.78960 eV 2 --> A' + e(122 -123) = 57.78960 eV 2 --> A'' + e(124 -125) = 58.05092 eV 2 --> A' + e(124 -125) = 58.05092 eV 2 --> A'' + e(126 -126) = 58.11766 eV 1 --> A' + e(127 -127) = 58.13122 eV 1 --> A' + e(128 -128) = 58.23384 eV 1 --> A' + e(129 -129) = 60.41035 eV 1 --> A' + e(130 -130) = 60.65853 eV 1 --> A' + e(131 -132) = 61.11400 eV 2 --> A' + e(131 -132) = 61.11400 eV 2 --> A'' + e(133 -133) = 62.07824 eV 1 --> A' + e(134 -135) = 63.19385 eV 2 --> A' + e(134 -135) = 63.19385 eV 2 --> A'' + e(136 -137) = 63.43597 eV 2 --> A' + e(136 -137) = 63.43597 eV 2 --> A'' + e(138 -138) = 63.60600 eV 1 --> A'' + e(139 -140) = 65.78911 eV 2 --> A' + e(139 -140) = 65.78911 eV 2 --> A'' + e(141 -141) = 66.59530 eV 1 --> A'' + e(142 -142) = 66.61884 eV 1 --> A' + e(143 -144) = 66.66956 eV 2 --> A' + e(143 -144) = 66.66956 eV 2 --> A'' + e(145 -145) = 66.89472 eV 1 --> A'' + e(146 -147) = 67.03544 eV 2 --> A' + e(146 -147) = 67.03544 eV 2 --> A'' + e(148 -148) = 67.61247 eV 1 --> A' + e(149 -150) = 68.85912 eV 2 --> A' + e(149 -150) = 68.85912 eV 2 --> A'' + e(151 -152) = 69.37338 eV 2 --> A' + e(151 -152) = 69.37338 eV 2 --> A'' + e(153 -153) = 70.06242 eV 1 --> A'' + e(154 -154) = 71.00987 eV 1 --> A' + e(155 -156) = 71.04268 eV 2 --> A' + e(155 -156) = 71.04268 eV 2 --> A'' + e(157 -157) = 71.36308 eV 1 --> A' + e(158 -159) = 71.71257 eV 2 --> A' + e(158 -159) = 71.71257 eV 2 --> A'' + e(160 -160) = 71.73544 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.34583, 0.34583, 0.05833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.90154 eV 1 --> A' + e( 2 - 2) = -5.89999 eV 1 --> A' + e( 3 - 3) = -4.85609 eV 1 --> A' + e( 4 - 5) = -3.20004 eV 2 --> A' + e( 4 - 5) = -3.20004 eV 2 --> A'' + e( 6 - 6) = -0.91054 eV 1 --> A' + e( 7 - 8) = -0.49346 eV 2 --> A' + e( 7 - 8) = -0.49346 eV 2 --> A'' + e( 9 - 10) = 1.83502 eV 2 --> A' + e( 9 - 10) = 1.83502 eV 2 --> A'' + e( 11 - 11) = 2.23425 eV 1 --> A' + e( 12 - 13) = 4.34156 eV 2 --> A' + e( 12 - 13) = 4.34156 eV 2 --> A'' + e( 14 - 14) = 4.46865 eV 1 --> A' + e( 15 - 16) = 5.33725 eV 2 --> A' + e( 15 - 16) = 5.33725 eV 2 --> A'' + e( 17 - 17) = 5.90602 eV 1 --> A' + e( 18 - 19) = 6.35974 eV 2 --> A' + e( 18 - 19) = 6.35974 eV 2 --> A'' + e( 20 - 20) = 6.97994 eV 1 --> A' + e( 21 - 21) = 7.00332 eV 1 --> A' + e( 22 - 23) = 7.30455 eV 2 --> A' + e( 22 - 23) = 7.30455 eV 2 --> A'' + e( 24 - 24) = 8.75910 eV 1 --> A' + e( 25 - 26) = 8.79926 eV 2 --> A' + e( 25 - 26) = 8.79926 eV 2 --> A'' + e( 27 - 27) = 8.83052 eV 1 --> A'' + e( 28 - 28) = 9.07425 eV 1 --> A'' + e( 29 - 29) = 9.12763 eV 1 --> A' + e( 30 - 30) = 9.98435 eV 1 --> A'' + e( 31 - 31) = 10.66385 eV 1 --> A' + e( 32 - 32) = 11.88132 eV 1 --> A'' + e( 33 - 33) = 19.11411 eV 1 --> A' + e( 34 - 34) = 19.45926 eV 1 --> A' + e( 35 - 35) = 19.92781 eV 1 --> A' + e( 36 - 36) = 21.21960 eV 1 --> A'' + e( 37 - 38) = 21.23045 eV 2 --> A' + e( 37 - 38) = 21.23045 eV 2 --> A'' + e( 39 - 40) = 21.76905 eV 2 --> A' + e( 39 - 40) = 21.76905 eV 2 --> A'' + e( 41 - 41) = 22.07883 eV 1 --> A' + e( 42 - 42) = 22.90742 eV 1 --> A' + e( 43 - 44) = 23.44949 eV 2 --> A' + e( 43 - 44) = 23.44949 eV 2 --> A'' + e( 45 - 45) = 23.50876 eV 1 --> A' + e( 46 - 46) = 23.62002 eV 1 --> A'' + e( 47 - 48) = 24.14982 eV 2 --> A' + e( 47 - 48) = 24.14982 eV 2 --> A'' + e( 49 - 49) = 24.18479 eV 1 --> A' + e( 50 - 51) = 25.06473 eV 2 --> A' + e( 50 - 51) = 25.06473 eV 2 --> A'' + e( 52 - 52) = 25.15467 eV 1 --> A' + e( 53 - 53) = 25.17288 eV 1 --> A'' + e( 54 - 54) = 25.80285 eV 1 --> A' + e( 55 - 55) = 26.03826 eV 1 --> A'' + e( 56 - 57) = 26.36949 eV 2 --> A' + e( 56 - 57) = 26.36949 eV 2 --> A'' + e( 58 - 58) = 27.20673 eV 1 --> A' + e( 59 - 59) = 27.25466 eV 1 --> A' + e( 60 - 61) = 27.32649 eV 2 --> A' + e( 60 - 61) = 27.32649 eV 2 --> A'' + e( 62 - 63) = 27.83704 eV 2 --> A' + e( 62 - 63) = 27.83704 eV 2 --> A'' + e( 64 - 64) = 28.06498 eV 1 --> A' + e( 65 - 65) = 30.55855 eV 1 --> A' + e( 66 - 67) = 31.97796 eV 2 --> A' + e( 66 - 67) = 31.97796 eV 2 --> A'' + e( 68 - 68) = 33.72294 eV 1 --> A'' + e( 69 - 70) = 33.93508 eV 2 --> A' + e( 69 - 70) = 33.93508 eV 2 --> A'' + e( 71 - 71) = 33.98761 eV 1 --> A' + e( 72 - 72) = 34.49010 eV 1 --> A' + e( 73 - 73) = 34.60868 eV 1 --> A' + e( 74 - 74) = 34.86172 eV 1 --> A' + e( 75 - 75) = 35.42162 eV 1 --> A' + e( 76 - 77) = 35.57378 eV 2 --> A' + e( 76 - 77) = 35.57378 eV 2 --> A'' + e( 78 - 79) = 36.74599 eV 2 --> A' + e( 78 - 79) = 36.74599 eV 2 --> A'' + e( 80 - 80) = 36.97199 eV 1 --> A' + e( 81 - 81) = 37.13333 eV 1 --> A'' + e( 82 - 82) = 38.24473 eV 1 --> A' + e( 83 - 83) = 39.87441 eV 1 --> A'' + e( 84 - 85) = 40.28541 eV 2 --> A' + e( 84 - 85) = 40.28541 eV 2 --> A'' + e( 86 - 87) = 41.01682 eV 2 --> A' + e( 86 - 87) = 41.01682 eV 2 --> A'' + e( 88 - 88) = 41.68298 eV 1 --> A'' + e( 89 - 89) = 41.71370 eV 1 --> A' + e( 90 - 90) = 43.46834 eV 1 --> A' + e( 91 - 91) = 43.89746 eV 1 --> A' + e( 92 - 93) = 44.89851 eV 2 --> A' + e( 92 - 93) = 44.89851 eV 2 --> A'' + e( 94 - 95) = 46.03828 eV 2 --> A' + e( 94 - 95) = 46.03828 eV 2 --> A'' + e( 96 - 96) = 46.71959 eV 1 --> A' + e( 97 - 97) = 47.71868 eV 1 --> A' + e( 98 - 98) = 49.89091 eV 1 --> A'' + e( 99 -100) = 50.51711 eV 2 --> A' + e( 99 -100) = 50.51711 eV 2 --> A'' + e(101 -101) = 50.87901 eV 1 --> A'' + e(102 -102) = 52.33979 eV 1 --> A'' + e(103 -103) = 52.93869 eV 1 --> A' + e(104 -105) = 53.30367 eV 2 --> A' + e(104 -105) = 53.30367 eV 2 --> A'' + e(106 -106) = 53.44546 eV 1 --> A' + e(107 -108) = 53.46714 eV 2 --> A' + e(107 -108) = 53.46714 eV 2 --> A'' + e(109 -109) = 53.58994 eV 1 --> A'' + e(110 -110) = 53.76720 eV 1 --> A' + e(111 -111) = 53.84331 eV 1 --> A'' + e(112 -112) = 54.11248 eV 1 --> A' + e(113 -114) = 54.99771 eV 2 --> A' + e(113 -114) = 54.99771 eV 2 --> A'' + e(115 -116) = 55.41105 eV 2 --> A' + e(115 -116) = 55.41105 eV 2 --> A'' + e(117 -117) = 56.11049 eV 1 --> A' + e(118 -118) = 56.29040 eV 1 --> A' + e(119 -119) = 56.62640 eV 1 --> A' + e(120 -120) = 56.91308 eV 1 --> A'' + e(121 -121) = 57.77358 eV 1 --> A'' + e(122 -123) = 57.82433 eV 2 --> A' + e(122 -123) = 57.82433 eV 2 --> A'' + e(124 -125) = 58.01428 eV 2 --> A' + e(124 -125) = 58.01428 eV 2 --> A'' + e(126 -126) = 58.17079 eV 1 --> A' + e(127 -127) = 58.17846 eV 1 --> A' + e(128 -128) = 58.27360 eV 1 --> A' + e(129 -129) = 60.43184 eV 1 --> A' + e(130 -130) = 60.60466 eV 1 --> A' + e(131 -132) = 61.03699 eV 2 --> A' + e(131 -132) = 61.03699 eV 2 --> A'' + e(133 -133) = 62.39110 eV 1 --> A' + e(134 -135) = 63.23266 eV 2 --> A' + e(134 -135) = 63.23266 eV 2 --> A'' + e(136 -137) = 63.38397 eV 2 --> A' + e(136 -137) = 63.38397 eV 2 --> A'' + e(138 -138) = 63.61903 eV 1 --> A'' + e(139 -140) = 65.82386 eV 2 --> A' + e(139 -140) = 65.82386 eV 2 --> A'' + e(141 -141) = 66.62553 eV 1 --> A' + e(142 -142) = 66.72578 eV 1 --> A'' + e(143 -144) = 66.79857 eV 2 --> A' + e(143 -144) = 66.79857 eV 2 --> A'' + e(145 -146) = 67.00876 eV 2 --> A' + e(145 -146) = 67.00876 eV 2 --> A'' + e(147 -147) = 67.14679 eV 1 --> A'' + e(148 -148) = 67.27315 eV 1 --> A' + e(149 -150) = 68.80019 eV 2 --> A' + e(149 -150) = 68.80019 eV 2 --> A'' + e(151 -152) = 69.41269 eV 2 --> A' + e(151 -152) = 69.41269 eV 2 --> A'' + e(153 -153) = 69.80984 eV 1 --> A'' + e(154 -155) = 71.01119 eV 2 --> A' + e(154 -155) = 71.01119 eV 2 --> A'' + e(156 -156) = 71.14059 eV 1 --> A' + e(157 -157) = 71.28719 eV 1 --> A' + e(158 -158) = 71.62041 eV 1 --> A'' + e(159 -160) = 71.65848 eV 2 --> A' + e(159 -160) = 71.65848 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 0.35000, 0.05000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.85754 eV 1 --> A' + e( 2 - 2) = -5.85572 eV 1 --> A' + e( 3 - 3) = -4.96039 eV 1 --> A' + e( 4 - 5) = -3.22957 eV 2 --> A' + e( 4 - 5) = -3.22957 eV 2 --> A'' + e( 6 - 6) = -0.97647 eV 1 --> A' + e( 7 - 8) = -0.43138 eV 2 --> A' + e( 7 - 8) = -0.43138 eV 2 --> A'' + e( 9 - 10) = 1.83795 eV 2 --> A' + e( 9 - 10) = 1.83795 eV 2 --> A'' + e( 11 - 11) = 2.34961 eV 1 --> A' + e( 12 - 12) = 4.40617 eV 1 --> A' + e( 13 - 14) = 4.41871 eV 2 --> A' + e( 13 - 14) = 4.41871 eV 2 --> A'' + e( 15 - 16) = 5.28255 eV 2 --> A' + e( 15 - 16) = 5.28255 eV 2 --> A'' + e( 17 - 17) = 6.06718 eV 1 --> A' + e( 18 - 19) = 6.27765 eV 2 --> A' + e( 18 - 19) = 6.27765 eV 2 --> A'' + e( 20 - 20) = 6.99218 eV 1 --> A' + e( 21 - 21) = 7.01209 eV 1 --> A' + e( 22 - 23) = 7.22852 eV 2 --> A' + e( 22 - 23) = 7.22852 eV 2 --> A'' + e( 24 - 24) = 8.59779 eV 1 --> A' + e( 25 - 26) = 8.85892 eV 2 --> A' + e( 25 - 26) = 8.85892 eV 2 --> A'' + e( 27 - 27) = 8.86306 eV 1 --> A'' + e( 28 - 28) = 9.11986 eV 1 --> A'' + e( 29 - 29) = 9.23100 eV 1 --> A' + e( 30 - 30) = 9.90352 eV 1 --> A'' + e( 31 - 31) = 10.55136 eV 1 --> A' + e( 32 - 32) = 11.85317 eV 1 --> A'' + e( 33 - 33) = 19.08406 eV 1 --> A' + e( 34 - 34) = 19.37657 eV 1 --> A' + e( 35 - 35) = 19.95927 eV 1 --> A' + e( 36 - 36) = 21.26724 eV 1 --> A'' + e( 37 - 38) = 21.33462 eV 2 --> A' + e( 37 - 38) = 21.33462 eV 2 --> A'' + e( 39 - 40) = 21.92361 eV 2 --> A' + e( 39 - 40) = 21.92361 eV 2 --> A'' + e( 41 - 41) = 22.08379 eV 1 --> A' + e( 42 - 42) = 22.99803 eV 1 --> A' + e( 43 - 44) = 23.35801 eV 2 --> A' + e( 43 - 44) = 23.35801 eV 2 --> A'' + e( 45 - 45) = 23.65069 eV 1 --> A' + e( 46 - 46) = 23.75700 eV 1 --> A'' + e( 47 - 48) = 24.06299 eV 2 --> A' + e( 47 - 48) = 24.06299 eV 2 --> A'' + e( 49 - 49) = 24.22055 eV 1 --> A' + e( 50 - 50) = 25.07245 eV 1 --> A' + e( 51 - 51) = 25.09853 eV 1 --> A'' + e( 52 - 53) = 25.10183 eV 2 --> A' + e( 52 - 53) = 25.10183 eV 2 --> A'' + e( 54 - 54) = 25.62837 eV 1 --> A' + e( 55 - 55) = 25.98883 eV 1 --> A'' + e( 56 - 57) = 26.43674 eV 2 --> A' + e( 56 - 57) = 26.43674 eV 2 --> A'' + e( 58 - 58) = 27.17438 eV 1 --> A' + e( 59 - 60) = 27.30593 eV 2 --> A' + e( 59 - 60) = 27.30593 eV 2 --> A'' + e( 61 - 61) = 27.33594 eV 1 --> A' + e( 62 - 63) = 27.73973 eV 2 --> A' + e( 62 - 63) = 27.73973 eV 2 --> A'' + e( 64 - 64) = 28.10632 eV 1 --> A' + e( 65 - 65) = 30.45467 eV 1 --> A' + e( 66 - 67) = 31.98927 eV 2 --> A' + e( 66 - 67) = 31.98927 eV 2 --> A'' + e( 68 - 68) = 33.68309 eV 1 --> A'' + e( 69 - 70) = 33.90500 eV 2 --> A' + e( 69 - 70) = 33.90500 eV 2 --> A'' + e( 71 - 71) = 33.98494 eV 1 --> A' + e( 72 - 72) = 34.49923 eV 1 --> A' + e( 73 - 73) = 34.52998 eV 1 --> A' + e( 74 - 74) = 34.91980 eV 1 --> A' + e( 75 - 75) = 35.40832 eV 1 --> A' + e( 76 - 77) = 35.51625 eV 2 --> A' + e( 76 - 77) = 35.51625 eV 2 --> A'' + e( 78 - 79) = 36.70531 eV 2 --> A' + e( 78 - 79) = 36.70531 eV 2 --> A'' + e( 80 - 80) = 36.99370 eV 1 --> A' + e( 81 - 81) = 37.00279 eV 1 --> A'' + e( 82 - 82) = 38.26831 eV 1 --> A' + e( 83 - 83) = 40.06608 eV 1 --> A'' + e( 84 - 85) = 40.17069 eV 2 --> A' + e( 84 - 85) = 40.17069 eV 2 --> A'' + e( 86 - 87) = 41.07664 eV 2 --> A' + e( 86 - 87) = 41.07664 eV 2 --> A'' + e( 88 - 88) = 41.61624 eV 1 --> A'' + e( 89 - 89) = 41.92380 eV 1 --> A' + e( 90 - 90) = 43.44277 eV 1 --> A' + e( 91 - 91) = 44.23207 eV 1 --> A' + e( 92 - 93) = 44.92887 eV 2 --> A' + e( 92 - 93) = 44.92887 eV 2 --> A'' + e( 94 - 95) = 46.18574 eV 2 --> A' + e( 94 - 95) = 46.18574 eV 2 --> A'' + e( 96 - 96) = 46.79579 eV 1 --> A' + e( 97 - 97) = 47.50778 eV 1 --> A' + e( 98 - 98) = 49.81756 eV 1 --> A'' + e( 99 -100) = 50.39108 eV 2 --> A' + e( 99 -100) = 50.39108 eV 2 --> A'' + e(101 -101) = 50.82855 eV 1 --> A'' + e(102 -102) = 52.30277 eV 1 --> A'' + e(103 -103) = 52.89658 eV 1 --> A' + e(104 -104) = 53.26663 eV 1 --> A' + e(105 -106) = 53.43510 eV 2 --> A' + e(105 -106) = 53.43510 eV 2 --> A'' + e(107 -108) = 53.57419 eV 2 --> A' + e(107 -108) = 53.57419 eV 2 --> A'' + e(109 -109) = 53.69248 eV 1 --> A' + e(110 -110) = 53.71705 eV 1 --> A'' + e(111 -111) = 53.75304 eV 1 --> A'' + e(112 -112) = 54.06025 eV 1 --> A' + e(113 -114) = 55.06485 eV 2 --> A' + e(113 -114) = 55.06485 eV 2 --> A'' + e(115 -116) = 55.28404 eV 2 --> A' + e(115 -116) = 55.28404 eV 2 --> A'' + e(117 -117) = 56.00763 eV 1 --> A' + e(118 -118) = 56.03617 eV 1 --> A' + e(119 -119) = 56.56462 eV 1 --> A' + e(120 -120) = 57.13037 eV 1 --> A'' + e(121 -121) = 57.78007 eV 1 --> A'' + e(122 -123) = 57.86545 eV 2 --> A' + e(122 -123) = 57.86545 eV 2 --> A'' + e(124 -125) = 57.97266 eV 2 --> A' + e(124 -125) = 57.97266 eV 2 --> A'' + e(126 -126) = 58.21543 eV 1 --> A' + e(127 -127) = 58.23902 eV 1 --> A' + e(128 -128) = 58.31599 eV 1 --> A' + e(129 -129) = 60.19414 eV 1 --> A' + e(130 -130) = 60.80381 eV 1 --> A' + e(131 -132) = 60.95417 eV 2 --> A' + e(131 -132) = 60.95417 eV 2 --> A'' + e(133 -133) = 62.70758 eV 1 --> A' + e(134 -135) = 63.27601 eV 2 --> A' + e(134 -135) = 63.27601 eV 2 --> A'' + e(136 -137) = 63.33149 eV 2 --> A' + e(136 -137) = 63.33149 eV 2 --> A'' + e(138 -138) = 63.64061 eV 1 --> A'' + e(139 -140) = 65.80623 eV 2 --> A' + e(139 -140) = 65.80623 eV 2 --> A'' + e(141 -141) = 66.65100 eV 1 --> A' + e(142 -142) = 66.86102 eV 1 --> A'' + e(143 -143) = 66.92155 eV 1 --> A' + e(144 -145) = 66.92811 eV 2 --> A' + e(144 -145) = 66.92811 eV 2 --> A'' + e(146 -147) = 67.03292 eV 2 --> A' + e(146 -147) = 67.03292 eV 2 --> A'' + e(148 -148) = 67.38354 eV 1 --> A'' + e(149 -150) = 68.73045 eV 2 --> A' + e(149 -150) = 68.73045 eV 2 --> A'' + e(151 -152) = 69.41861 eV 2 --> A' + e(151 -152) = 69.41861 eV 2 --> A'' + e(153 -153) = 69.54658 eV 1 --> A'' + e(154 -155) = 71.00395 eV 2 --> A' + e(154 -155) = 71.00395 eV 2 --> A'' + e(156 -156) = 71.21414 eV 1 --> A' + e(157 -157) = 71.26742 eV 1 --> A' + e(158 -158) = 71.50280 eV 1 --> A'' + e(159 -160) = 71.61125 eV 2 --> A' + e(159 -160) = 71.61125 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35417, 0.35417, 0.04167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.81170 eV 1 --> A' + e( 2 - 2) = -5.80960 eV 1 --> A' + e( 3 - 3) = -5.06304 eV 1 --> A' + e( 4 - 5) = -3.25723 eV 2 --> A' + e( 4 - 5) = -3.25723 eV 2 --> A'' + e( 6 - 6) = -1.04546 eV 1 --> A' + e( 7 - 8) = -0.37131 eV 2 --> A' + e( 7 - 8) = -0.37131 eV 2 --> A'' + e( 9 - 10) = 1.84412 eV 2 --> A' + e( 9 - 10) = 1.84412 eV 2 --> A'' + e( 11 - 11) = 2.46428 eV 1 --> A' + e( 12 - 12) = 4.35129 eV 1 --> A' + e( 13 - 14) = 4.49160 eV 2 --> A' + e( 13 - 14) = 4.49160 eV 2 --> A'' + e( 15 - 16) = 5.22837 eV 2 --> A' + e( 15 - 16) = 5.22837 eV 2 --> A'' + e( 17 - 18) = 6.19794 eV 2 --> A' + e( 17 - 18) = 6.19794 eV 2 --> A'' + e( 19 - 19) = 6.22921 eV 1 --> A' + e( 20 - 20) = 7.00401 eV 1 --> A' + e( 21 - 21) = 7.01676 eV 1 --> A' + e( 22 - 23) = 7.15346 eV 2 --> A' + e( 22 - 23) = 7.15346 eV 2 --> A'' + e( 24 - 24) = 8.43987 eV 1 --> A' + e( 25 - 25) = 8.89715 eV 1 --> A'' + e( 26 - 27) = 8.92012 eV 2 --> A' + e( 26 - 27) = 8.92012 eV 2 --> A'' + e( 28 - 28) = 9.16714 eV 1 --> A'' + e( 29 - 29) = 9.33345 eV 1 --> A' + e( 30 - 30) = 9.82297 eV 1 --> A'' + e( 31 - 31) = 10.43599 eV 1 --> A' + e( 32 - 32) = 11.82288 eV 1 --> A'' + e( 33 - 33) = 19.05335 eV 1 --> A' + e( 34 - 34) = 19.29443 eV 1 --> A' + e( 35 - 35) = 19.99210 eV 1 --> A' + e( 36 - 36) = 21.31684 eV 1 --> A'' + e( 37 - 38) = 21.43605 eV 2 --> A' + e( 37 - 38) = 21.43605 eV 2 --> A'' + e( 39 - 40) = 22.07508 eV 2 --> A' + e( 39 - 40) = 22.07508 eV 2 --> A'' + e( 41 - 41) = 22.08688 eV 1 --> A' + e( 42 - 42) = 23.08717 eV 1 --> A' + e( 43 - 44) = 23.26777 eV 2 --> A' + e( 43 - 44) = 23.26777 eV 2 --> A'' + e( 45 - 45) = 23.79448 eV 1 --> A' + e( 46 - 46) = 23.89544 eV 1 --> A'' + e( 47 - 48) = 23.98170 eV 2 --> A' + e( 47 - 48) = 23.98170 eV 2 --> A'' + e( 49 - 49) = 24.26111 eV 1 --> A' + e( 50 - 50) = 24.98923 eV 1 --> A' + e( 51 - 51) = 25.02179 eV 1 --> A'' + e( 52 - 53) = 25.14811 eV 2 --> A' + e( 52 - 53) = 25.14811 eV 2 --> A'' + e( 54 - 54) = 25.45181 eV 1 --> A' + e( 55 - 55) = 25.93548 eV 1 --> A'' + e( 56 - 57) = 26.50474 eV 2 --> A' + e( 56 - 57) = 26.50474 eV 2 --> A'' + e( 58 - 58) = 27.14559 eV 1 --> A' + e( 59 - 60) = 27.28020 eV 2 --> A' + e( 59 - 60) = 27.28020 eV 2 --> A'' + e( 61 - 61) = 27.41125 eV 1 --> A' + e( 62 - 63) = 27.62640 eV 2 --> A' + e( 62 - 63) = 27.62640 eV 2 --> A'' + e( 64 - 64) = 28.14137 eV 1 --> A' + e( 65 - 65) = 30.36698 eV 1 --> A' + e( 66 - 67) = 32.01445 eV 2 --> A' + e( 66 - 67) = 32.01445 eV 2 --> A'' + e( 68 - 68) = 33.64908 eV 1 --> A'' + e( 69 - 70) = 33.87319 eV 2 --> A' + e( 69 - 70) = 33.87319 eV 2 --> A'' + e( 71 - 71) = 33.98643 eV 1 --> A' + e( 72 - 72) = 34.44892 eV 1 --> A' + e( 73 - 73) = 34.50556 eV 1 --> A' + e( 74 - 74) = 34.97929 eV 1 --> A' + e( 75 - 75) = 35.39438 eV 1 --> A' + e( 76 - 77) = 35.46302 eV 2 --> A' + e( 76 - 77) = 35.46302 eV 2 --> A'' + e( 78 - 79) = 36.66435 eV 2 --> A' + e( 78 - 79) = 36.66435 eV 2 --> A'' + e( 80 - 80) = 36.87865 eV 1 --> A'' + e( 81 - 81) = 37.01786 eV 1 --> A' + e( 82 - 82) = 38.29173 eV 1 --> A' + e( 83 - 84) = 40.05999 eV 2 --> A' + e( 83 - 84) = 40.05999 eV 2 --> A'' + e( 85 - 85) = 40.25871 eV 1 --> A'' + e( 86 - 87) = 41.13854 eV 2 --> A' + e( 86 - 87) = 41.13854 eV 2 --> A'' + e( 88 - 88) = 41.54931 eV 1 --> A'' + e( 89 - 89) = 42.13941 eV 1 --> A' + e( 90 - 90) = 43.41736 eV 1 --> A' + e( 91 - 91) = 44.56968 eV 1 --> A' + e( 92 - 93) = 44.96010 eV 2 --> A' + e( 92 - 93) = 44.96010 eV 2 --> A'' + e( 94 - 95) = 46.32370 eV 2 --> A' + e( 94 - 95) = 46.32370 eV 2 --> A'' + e( 96 - 96) = 46.86166 eV 1 --> A' + e( 97 - 97) = 47.29904 eV 1 --> A' + e( 98 - 98) = 49.74776 eV 1 --> A'' + e( 99 -100) = 50.25884 eV 2 --> A' + e( 99 -100) = 50.25884 eV 2 --> A'' + e(101 -101) = 50.68975 eV 1 --> A'' + e(102 -102) = 52.36058 eV 1 --> A'' + e(103 -103) = 52.85487 eV 1 --> A' + e(104 -104) = 53.09334 eV 1 --> A' + e(105 -106) = 53.58667 eV 2 --> A' + e(105 -106) = 53.58667 eV 2 --> A'' + e(107 -107) = 53.59526 eV 1 --> A' + e(108 -110) = 53.66492 eV 3 --> A' + e(108 -110) = 53.66492 eV 3 --> 2 A'' + e(111 -111) = 53.83347 eV 1 --> A'' + e(112 -112) = 54.01055 eV 1 --> A' + e(113 -114) = 55.14380 eV 2 --> A' + e(113 -114) = 55.14380 eV 2 --> A'' + e(115 -116) = 55.15964 eV 2 --> A' + e(115 -116) = 55.15964 eV 2 --> A'' + e(117 -117) = 55.81474 eV 1 --> A' + e(118 -118) = 55.90058 eV 1 --> A' + e(119 -119) = 56.50334 eV 1 --> A' + e(120 -120) = 57.34581 eV 1 --> A'' + e(121 -121) = 57.78206 eV 1 --> A'' + e(122 -123) = 57.91344 eV 2 --> A' + e(122 -123) = 57.91344 eV 2 --> A'' + e(124 -125) = 57.92743 eV 2 --> A' + e(124 -125) = 57.92743 eV 2 --> A'' + e(126 -126) = 58.26551 eV 1 --> A' + e(127 -127) = 58.29932 eV 1 --> A' + e(128 -128) = 58.36025 eV 1 --> A' + e(129 -129) = 59.94715 eV 1 --> A' + e(130 -131) = 60.86659 eV 2 --> A' + e(130 -131) = 60.86659 eV 2 --> A'' + e(132 -132) = 61.00735 eV 1 --> A' + e(133 -133) = 63.02723 eV 1 --> A' + e(134 -135) = 63.27749 eV 2 --> A' + e(134 -135) = 63.27749 eV 2 --> A'' + e(136 -137) = 63.32403 eV 2 --> A' + e(136 -137) = 63.32403 eV 2 --> A'' + e(138 -138) = 63.67129 eV 1 --> A'' + e(139 -140) = 65.74126 eV 2 --> A' + e(139 -140) = 65.74126 eV 2 --> A'' + e(141 -141) = 66.55996 eV 1 --> A' + e(142 -142) = 66.69351 eV 1 --> A' + e(143 -143) = 67.00121 eV 1 --> A'' + e(144 -145) = 67.05924 eV 2 --> A' + e(144 -145) = 67.05924 eV 2 --> A'' + e(146 -147) = 67.10260 eV 2 --> A' + e(146 -147) = 67.10260 eV 2 --> A'' + e(148 -148) = 67.60477 eV 1 --> A'' + e(149 -150) = 68.65227 eV 2 --> A' + e(149 -150) = 68.65227 eV 2 --> A'' + e(151 -151) = 69.27331 eV 1 --> A'' + e(152 -153) = 69.39424 eV 2 --> A' + e(152 -153) = 69.39424 eV 2 --> A'' + e(154 -155) = 71.01389 eV 2 --> A' + e(154 -155) = 71.01389 eV 2 --> A'' + e(156 -156) = 71.14391 eV 1 --> A' + e(157 -157) = 71.38346 eV 1 --> A'' + e(158 -158) = 71.39089 eV 1 --> A' + e(159 -160) = 71.57834 eV 2 --> A' + e(159 -160) = 71.57834 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35833, 0.35833, 0.03333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.76404 eV 1 --> A' + e( 2 - 2) = -5.76161 eV 1 --> A' + e( 3 - 3) = -5.16404 eV 1 --> A' + e( 4 - 5) = -3.28317 eV 2 --> A' + e( 4 - 5) = -3.28317 eV 2 --> A'' + e( 6 - 6) = -1.11670 eV 1 --> A' + e( 7 - 8) = -0.31337 eV 2 --> A' + e( 7 - 8) = -0.31337 eV 2 --> A'' + e( 9 - 10) = 1.85352 eV 2 --> A' + e( 9 - 10) = 1.85352 eV 2 --> A'' + e( 11 - 11) = 2.57535 eV 1 --> A' + e( 12 - 12) = 4.30599 eV 1 --> A' + e( 13 - 14) = 4.55792 eV 2 --> A' + e( 13 - 14) = 4.55792 eV 2 --> A'' + e( 15 - 16) = 5.17492 eV 2 --> A' + e( 15 - 16) = 5.17492 eV 2 --> A'' + e( 17 - 18) = 6.12326 eV 2 --> A' + e( 17 - 18) = 6.12326 eV 2 --> A'' + e( 19 - 19) = 6.39207 eV 1 --> A' + e( 20 - 20) = 7.01517 eV 1 --> A' + e( 21 - 21) = 7.01528 eV 1 --> A' + e( 22 - 23) = 7.08000 eV 2 --> A' + e( 22 - 23) = 7.08000 eV 2 --> A'' + e( 24 - 24) = 8.28889 eV 1 --> A' + e( 25 - 25) = 8.93229 eV 1 --> A'' + e( 26 - 27) = 8.98238 eV 2 --> A' + e( 26 - 27) = 8.98238 eV 2 --> A'' + e( 28 - 28) = 9.21608 eV 1 --> A'' + e( 29 - 29) = 9.43493 eV 1 --> A' + e( 30 - 30) = 9.74283 eV 1 --> A'' + e( 31 - 31) = 10.31998 eV 1 --> A' + e( 32 - 32) = 11.79070 eV 1 --> A'' + e( 33 - 33) = 19.02215 eV 1 --> A' + e( 34 - 34) = 19.21306 eV 1 --> A' + e( 35 - 35) = 20.02615 eV 1 --> A' + e( 36 - 36) = 21.36809 eV 1 --> A'' + e( 37 - 38) = 21.53443 eV 2 --> A' + e( 37 - 38) = 21.53443 eV 2 --> A'' + e( 39 - 39) = 22.08834 eV 1 --> A' + e( 40 - 41) = 22.22072 eV 2 --> A' + e( 40 - 41) = 22.22072 eV 2 --> A'' + e( 42 - 42) = 23.17623 eV 1 --> A' + e( 43 - 44) = 23.17833 eV 2 --> A' + e( 43 - 44) = 23.17833 eV 2 --> A'' + e( 45 - 46) = 23.90936 eV 2 --> A' + e( 45 - 46) = 23.90936 eV 2 --> A'' + e( 47 - 47) = 23.94038 eV 1 --> A' + e( 48 - 48) = 24.03525 eV 1 --> A'' + e( 49 - 49) = 24.30608 eV 1 --> A' + e( 50 - 50) = 24.90519 eV 1 --> A' + e( 51 - 51) = 24.94268 eV 1 --> A'' + e( 52 - 53) = 25.20235 eV 2 --> A' + e( 52 - 53) = 25.20235 eV 2 --> A'' + e( 54 - 54) = 25.27399 eV 1 --> A' + e( 55 - 55) = 25.87818 eV 1 --> A'' + e( 56 - 57) = 26.57329 eV 2 --> A' + e( 56 - 57) = 26.57329 eV 2 --> A'' + e( 58 - 58) = 27.12083 eV 1 --> A' + e( 59 - 60) = 27.24887 eV 2 --> A' + e( 59 - 60) = 27.24887 eV 2 --> A'' + e( 61 - 61) = 27.48007 eV 1 --> A' + e( 62 - 63) = 27.49997 eV 2 --> A' + e( 62 - 63) = 27.49997 eV 2 --> A'' + e( 64 - 64) = 28.16103 eV 1 --> A' + e( 65 - 65) = 30.29756 eV 1 --> A' + e( 66 - 67) = 32.05277 eV 2 --> A' + e( 66 - 67) = 32.05277 eV 2 --> A'' + e( 68 - 68) = 33.62103 eV 1 --> A'' + e( 69 - 70) = 33.83959 eV 2 --> A' + e( 69 - 70) = 33.83959 eV 2 --> A'' + e( 71 - 71) = 33.99178 eV 1 --> A' + e( 72 - 72) = 34.36675 eV 1 --> A' + e( 73 - 73) = 34.50915 eV 1 --> A' + e( 74 - 74) = 35.04009 eV 1 --> A' + e( 75 - 75) = 35.37889 eV 1 --> A' + e( 76 - 77) = 35.41333 eV 2 --> A' + e( 76 - 77) = 35.41333 eV 2 --> A'' + e( 78 - 79) = 36.62503 eV 2 --> A' + e( 78 - 79) = 36.62503 eV 2 --> A'' + e( 80 - 80) = 36.76098 eV 1 --> A'' + e( 81 - 81) = 37.04447 eV 1 --> A' + e( 82 - 82) = 38.31057 eV 1 --> A' + e( 83 - 84) = 39.95149 eV 2 --> A' + e( 83 - 84) = 39.95149 eV 2 --> A'' + e( 85 - 85) = 40.45221 eV 1 --> A'' + e( 86 - 87) = 41.20320 eV 2 --> A' + e( 86 - 87) = 41.20320 eV 2 --> A'' + e( 88 - 88) = 41.48285 eV 1 --> A'' + e( 89 - 89) = 42.36035 eV 1 --> A' + e( 90 - 90) = 43.39209 eV 1 --> A' + e( 91 - 91) = 44.90996 eV 1 --> A' + e( 92 - 93) = 44.99186 eV 2 --> A' + e( 92 - 93) = 44.99186 eV 2 --> A'' + e( 94 - 95) = 46.44863 eV 2 --> A' + e( 94 - 95) = 46.44863 eV 2 --> A'' + e( 96 - 96) = 46.91530 eV 1 --> A' + e( 97 - 97) = 47.09294 eV 1 --> A' + e( 98 - 98) = 49.68147 eV 1 --> A'' + e( 99 -100) = 50.12892 eV 2 --> A' + e( 99 -100) = 50.12892 eV 2 --> A'' + e(101 -101) = 50.48847 eV 1 --> A'' + e(102 -102) = 52.48656 eV 1 --> A'' + e(103 -103) = 52.81430 eV 1 --> A' + e(104 -104) = 52.92842 eV 1 --> A' + e(105 -105) = 53.46934 eV 1 --> A' + e(106 -106) = 53.57946 eV 1 --> A'' + e(107 -108) = 53.74177 eV 2 --> A' + e(107 -108) = 53.74177 eV 2 --> A'' + e(109 -110) = 53.75058 eV 2 --> A' + e(109 -110) = 53.75058 eV 2 --> A'' + e(111 -111) = 53.93850 eV 1 --> A'' + e(112 -112) = 53.96284 eV 1 --> A' + e(113 -114) = 55.03927 eV 2 --> A' + e(113 -114) = 55.03927 eV 2 --> A'' + e(115 -116) = 55.23189 eV 2 --> A' + e(115 -116) = 55.23189 eV 2 --> A'' + e(117 -117) = 55.63271 eV 1 --> A' + e(118 -118) = 55.79003 eV 1 --> A' + e(119 -119) = 56.44356 eV 1 --> A' + e(120 -120) = 57.54656 eV 1 --> A'' + e(121 -121) = 57.79200 eV 1 --> A'' + e(122 -123) = 57.87832 eV 2 --> A' + e(122 -123) = 57.87832 eV 2 --> A'' + e(124 -125) = 57.96895 eV 2 --> A' + e(124 -125) = 57.96895 eV 2 --> A'' + e(126 -126) = 58.31944 eV 1 --> A' + e(127 -127) = 58.35940 eV 1 --> A' + e(128 -128) = 58.40594 eV 1 --> A' + e(129 -129) = 59.69004 eV 1 --> A' + e(130 -131) = 60.77542 eV 2 --> A' + e(130 -131) = 60.77542 eV 2 --> A'' + e(132 -132) = 61.21515 eV 1 --> A' + e(133 -134) = 63.22177 eV 2 --> A' + e(133 -134) = 63.22177 eV 2 --> A'' + e(135 -135) = 63.35009 eV 1 --> A' + e(136 -137) = 63.37616 eV 2 --> A' + e(136 -137) = 63.37616 eV 2 --> A'' + e(138 -138) = 63.71157 eV 1 --> A'' + e(139 -140) = 65.64290 eV 2 --> A' + e(139 -140) = 65.64290 eV 2 --> A'' + e(141 -141) = 66.19022 eV 1 --> A' + e(142 -142) = 66.75111 eV 1 --> A' + e(143 -143) = 67.14656 eV 1 --> A'' + e(144 -145) = 67.19131 eV 2 --> A' + e(144 -145) = 67.19131 eV 2 --> A'' + e(146 -147) = 67.20241 eV 2 --> A' + e(146 -147) = 67.20241 eV 2 --> A'' + e(148 -148) = 67.80848 eV 1 --> A'' + e(149 -150) = 68.57068 eV 2 --> A' + e(149 -150) = 68.57068 eV 2 --> A'' + e(151 -151) = 68.99077 eV 1 --> A'' + e(152 -153) = 69.34534 eV 2 --> A' + e(152 -153) = 69.34534 eV 2 --> A'' + e(154 -155) = 71.02425 eV 2 --> A' + e(154 -155) = 71.02425 eV 2 --> A'' + e(156 -156) = 71.07693 eV 1 --> A' + e(157 -157) = 71.26331 eV 1 --> A'' + e(158 -158) = 71.51132 eV 1 --> A' + e(159 -160) = 71.57009 eV 2 --> A' + e(159 -160) = 71.57009 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36250, 0.36250, 0.02500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.71455 eV 1 --> A' + e( 2 - 2) = -5.71176 eV 1 --> A' + e( 3 - 3) = -5.26325 eV 1 --> A' + e( 4 - 5) = -3.30756 eV 2 --> A' + e( 4 - 5) = -3.30756 eV 2 --> A'' + e( 6 - 6) = -1.18953 eV 1 --> A' + e( 7 - 8) = -0.25790 eV 2 --> A' + e( 7 - 8) = -0.25790 eV 2 --> A'' + e( 9 - 10) = 1.86572 eV 2 --> A' + e( 9 - 10) = 1.86572 eV 2 --> A'' + e( 11 - 11) = 2.67956 eV 1 --> A' + e( 12 - 12) = 4.27292 eV 1 --> A' + e( 13 - 14) = 4.61505 eV 2 --> A' + e( 13 - 14) = 4.61505 eV 2 --> A'' + e( 15 - 16) = 5.12221 eV 2 --> A' + e( 15 - 16) = 5.12221 eV 2 --> A'' + e( 17 - 18) = 6.05642 eV 2 --> A' + e( 17 - 18) = 6.05642 eV 2 --> A'' + e( 19 - 19) = 6.55569 eV 1 --> A' + e( 20 - 20) = 7.00422 eV 1 --> A' + e( 21 - 22) = 7.00756 eV 2 --> A' + e( 21 - 22) = 7.00756 eV 2 --> A'' + e( 23 - 23) = 7.02579 eV 1 --> A' + e( 24 - 24) = 8.14569 eV 1 --> A' + e( 25 - 25) = 8.96869 eV 1 --> A'' + e( 26 - 27) = 9.04531 eV 2 --> A' + e( 26 - 27) = 9.04531 eV 2 --> A'' + e( 28 - 28) = 9.26667 eV 1 --> A'' + e( 29 - 29) = 9.53583 eV 1 --> A' + e( 30 - 30) = 9.66309 eV 1 --> A'' + e( 31 - 31) = 10.19986 eV 1 --> A' + e( 32 - 32) = 11.75666 eV 1 --> A'' + e( 33 - 33) = 18.99130 eV 1 --> A' + e( 34 - 34) = 19.13231 eV 1 --> A' + e( 35 - 35) = 20.06148 eV 1 --> A' + e( 36 - 36) = 21.42070 eV 1 --> A'' + e( 37 - 38) = 21.62771 eV 2 --> A' + e( 37 - 38) = 21.62771 eV 2 --> A'' + e( 39 - 39) = 22.08790 eV 1 --> A' + e( 40 - 41) = 22.35537 eV 2 --> A' + e( 40 - 41) = 22.35537 eV 2 --> A'' + e( 42 - 43) = 23.08988 eV 2 --> A' + e( 42 - 43) = 23.08988 eV 2 --> A'' + e( 44 - 44) = 23.26091 eV 1 --> A' + e( 45 - 46) = 23.84720 eV 2 --> A' + e( 45 - 46) = 23.84720 eV 2 --> A'' + e( 47 - 47) = 24.08665 eV 1 --> A' + e( 48 - 48) = 24.17618 eV 1 --> A'' + e( 49 - 49) = 24.35486 eV 1 --> A' + e( 50 - 50) = 24.82078 eV 1 --> A' + e( 51 - 51) = 24.86226 eV 1 --> A'' + e( 52 - 52) = 25.09516 eV 1 --> A' + e( 53 - 54) = 25.26450 eV 2 --> A' + e( 53 - 54) = 25.26450 eV 2 --> A'' + e( 55 - 55) = 25.81695 eV 1 --> A'' + e( 56 - 57) = 26.64142 eV 2 --> A' + e( 56 - 57) = 26.64142 eV 2 --> A'' + e( 58 - 58) = 27.10038 eV 1 --> A' + e( 59 - 60) = 27.21117 eV 2 --> A' + e( 59 - 60) = 27.21117 eV 2 --> A'' + e( 61 - 62) = 27.35949 eV 2 --> A' + e( 61 - 62) = 27.35949 eV 2 --> A'' + e( 63 - 63) = 27.54161 eV 1 --> A' + e( 64 - 64) = 28.16616 eV 1 --> A' + e( 65 - 65) = 30.25018 eV 1 --> A' + e( 66 - 67) = 32.10158 eV 2 --> A' + e( 66 - 67) = 32.10158 eV 2 --> A'' + e( 68 - 68) = 33.59908 eV 1 --> A'' + e( 69 - 70) = 33.80417 eV 2 --> A' + e( 69 - 70) = 33.80417 eV 2 --> A'' + e( 71 - 71) = 34.00062 eV 1 --> A' + e( 72 - 72) = 34.28524 eV 1 --> A' + e( 73 - 73) = 34.50962 eV 1 --> A' + e( 74 - 74) = 35.10198 eV 1 --> A' + e( 75 - 75) = 35.36256 eV 1 --> A' + e( 76 - 77) = 35.36730 eV 2 --> A' + e( 76 - 77) = 35.36730 eV 2 --> A'' + e( 78 - 79) = 36.58327 eV 2 --> A' + e( 78 - 79) = 36.58327 eV 2 --> A'' + e( 80 - 80) = 36.64997 eV 1 --> A'' + e( 81 - 81) = 37.07343 eV 1 --> A' + e( 82 - 82) = 38.32709 eV 1 --> A' + e( 83 - 84) = 39.84462 eV 2 --> A' + e( 83 - 84) = 39.84462 eV 2 --> A'' + e( 85 - 85) = 40.64644 eV 1 --> A'' + e( 86 - 87) = 41.26783 eV 2 --> A' + e( 86 - 87) = 41.26783 eV 2 --> A'' + e( 88 - 88) = 41.41761 eV 1 --> A'' + e( 89 - 89) = 42.58639 eV 1 --> A' + e( 90 - 90) = 43.36697 eV 1 --> A' + e( 91 - 92) = 45.02338 eV 2 --> A' + e( 91 - 92) = 45.02338 eV 2 --> A'' + e( 93 - 93) = 45.25229 eV 1 --> A' + e( 94 - 95) = 46.55469 eV 2 --> A' + e( 94 - 95) = 46.55469 eV 2 --> A'' + e( 96 - 96) = 46.88899 eV 1 --> A' + e( 97 - 97) = 46.95480 eV 1 --> A' + e( 98 - 98) = 49.61857 eV 1 --> A'' + e( 99 -100) = 50.00923 eV 2 --> A' + e( 99 -100) = 50.00923 eV 2 --> A'' + e(101 -101) = 50.25075 eV 1 --> A'' + e(102 -102) = 52.65441 eV 1 --> A'' + e(103 -103) = 52.77363 eV 1 --> A' + e(104 -104) = 52.77486 eV 1 --> A' + e(105 -105) = 53.31106 eV 1 --> A' + e(106 -106) = 53.49660 eV 1 --> A'' + e(107 -108) = 53.80726 eV 2 --> A' + e(107 -108) = 53.80726 eV 2 --> A'' + e(109 -109) = 53.91637 eV 1 --> A' + e(110 -111) = 53.92006 eV 2 --> A' + e(110 -111) = 53.92006 eV 2 --> A'' + e(112 -112) = 54.03157 eV 1 --> A'' + e(113 -114) = 54.92457 eV 2 --> A' + e(113 -114) = 54.92457 eV 2 --> A'' + e(115 -116) = 55.32503 eV 2 --> A' + e(115 -116) = 55.32503 eV 2 --> A'' + e(117 -117) = 55.49434 eV 1 --> A' + e(118 -118) = 55.67648 eV 1 --> A' + e(119 -119) = 56.38640 eV 1 --> A' + e(120 -120) = 57.66074 eV 1 --> A'' + e(121 -122) = 57.82241 eV 2 --> A' + e(121 -122) = 57.82241 eV 2 --> A'' + e(123 -123) = 57.88122 eV 1 --> A'' + e(124 -125) = 58.03053 eV 2 --> A' + e(124 -125) = 58.03053 eV 2 --> A'' + e(126 -126) = 58.37748 eV 1 --> A' + e(127 -127) = 58.41929 eV 1 --> A' + e(128 -128) = 58.45409 eV 1 --> A' + e(129 -129) = 59.42498 eV 1 --> A' + e(130 -131) = 60.68053 eV 2 --> A' + e(130 -131) = 60.68053 eV 2 --> A'' + e(132 -132) = 61.42700 eV 1 --> A' + e(133 -134) = 63.16157 eV 2 --> A' + e(133 -134) = 63.16157 eV 2 --> A'' + e(135 -136) = 63.43189 eV 2 --> A' + e(135 -136) = 63.43189 eV 2 --> A'' + e(137 -137) = 63.67476 eV 1 --> A' + e(138 -138) = 63.76183 eV 1 --> A'' + e(139 -140) = 65.52454 eV 2 --> A' + e(139 -140) = 65.52454 eV 2 --> A'' + e(141 -141) = 65.81447 eV 1 --> A' + e(142 -142) = 66.82186 eV 1 --> A' + e(143 -143) = 67.29776 eV 1 --> A'' + e(144 -145) = 67.31291 eV 2 --> A' + e(144 -145) = 67.31291 eV 2 --> A'' + e(146 -147) = 67.32266 eV 2 --> A' + e(146 -147) = 67.32266 eV 2 --> A'' + e(148 -148) = 67.99514 eV 1 --> A'' + e(149 -150) = 68.48889 eV 2 --> A' + e(149 -150) = 68.48889 eV 2 --> A'' + e(151 -151) = 68.69973 eV 1 --> A'' + e(152 -153) = 69.27892 eV 2 --> A' + e(152 -153) = 69.27892 eV 2 --> A'' + e(154 -154) = 71.01309 eV 1 --> A' + e(155 -156) = 71.01902 eV 2 --> A' + e(155 -156) = 71.01902 eV 2 --> A'' + e(157 -157) = 71.14327 eV 1 --> A'' + e(158 -159) = 71.59608 eV 2 --> A' + e(158 -159) = 71.59608 eV 2 --> A'' + e(160 -160) = 71.62885 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36667, 0.36667, 0.01667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.66317 eV 1 --> A' + e( 2 - 2) = -5.65996 eV 1 --> A' + e( 3 - 3) = -5.36083 eV 1 --> A' + e( 4 - 5) = -3.33017 eV 2 --> A' + e( 4 - 5) = -3.33017 eV 2 --> A'' + e( 6 - 6) = -1.26346 eV 1 --> A' + e( 7 - 8) = -0.20461 eV 2 --> A' + e( 7 - 8) = -0.20461 eV 2 --> A'' + e( 9 - 10) = 1.88065 eV 2 --> A' + e( 9 - 10) = 1.88065 eV 2 --> A'' + e( 11 - 11) = 2.77301 eV 1 --> A' + e( 12 - 12) = 4.25502 eV 1 --> A' + e( 13 - 14) = 4.66016 eV 2 --> A' + e( 13 - 14) = 4.66016 eV 2 --> A'' + e( 15 - 16) = 5.07088 eV 2 --> A' + e( 15 - 16) = 5.07088 eV 2 --> A'' + e( 17 - 18) = 6.00104 eV 2 --> A' + e( 17 - 18) = 6.00104 eV 2 --> A'' + e( 19 - 19) = 6.72019 eV 1 --> A' + e( 20 - 21) = 6.93729 eV 2 --> A' + e( 20 - 21) = 6.93729 eV 2 --> A'' + e( 22 - 22) = 6.97987 eV 1 --> A' + e( 23 - 23) = 7.03555 eV 1 --> A' + e( 24 - 24) = 8.01596 eV 1 --> A' + e( 25 - 25) = 9.00535 eV 1 --> A'' + e( 26 - 27) = 9.10882 eV 2 --> A' + e( 26 - 27) = 9.10882 eV 2 --> A'' + e( 28 - 28) = 9.31887 eV 1 --> A'' + e( 29 - 29) = 9.58532 eV 1 --> A'' + e( 30 - 30) = 9.63523 eV 1 --> A' + e( 31 - 31) = 10.07835 eV 1 --> A' + e( 32 - 32) = 11.72099 eV 1 --> A'' + e( 33 - 33) = 18.95976 eV 1 --> A' + e( 34 - 34) = 19.05291 eV 1 --> A' + e( 35 - 35) = 20.09800 eV 1 --> A' + e( 36 - 36) = 21.47436 eV 1 --> A'' + e( 37 - 38) = 21.71606 eV 2 --> A' + e( 37 - 38) = 21.71606 eV 2 --> A'' + e( 39 - 39) = 22.08663 eV 1 --> A' + e( 40 - 41) = 22.47343 eV 2 --> A' + e( 40 - 41) = 22.47343 eV 2 --> A'' + e( 42 - 43) = 23.00370 eV 2 --> A' + e( 42 - 43) = 23.00370 eV 2 --> A'' + e( 44 - 44) = 23.34258 eV 1 --> A' + e( 45 - 46) = 23.80474 eV 2 --> A' + e( 45 - 46) = 23.80474 eV 2 --> A'' + e( 47 - 47) = 24.23402 eV 1 --> A' + e( 48 - 48) = 24.31813 eV 1 --> A'' + e( 49 - 49) = 24.40590 eV 1 --> A' + e( 50 - 50) = 24.73803 eV 1 --> A' + e( 51 - 51) = 24.77840 eV 1 --> A'' + e( 52 - 52) = 24.91668 eV 1 --> A' + e( 53 - 54) = 25.33492 eV 2 --> A' + e( 53 - 54) = 25.33492 eV 2 --> A'' + e( 55 - 55) = 25.75181 eV 1 --> A'' + e( 56 - 57) = 26.70815 eV 2 --> A' + e( 56 - 57) = 26.70815 eV 2 --> A'' + e( 58 - 58) = 27.08477 eV 1 --> A' + e( 59 - 60) = 27.16810 eV 2 --> A' + e( 59 - 60) = 27.16810 eV 2 --> A'' + e( 61 - 62) = 27.21187 eV 2 --> A' + e( 61 - 62) = 27.21187 eV 2 --> A'' + e( 63 - 63) = 27.59299 eV 1 --> A' + e( 64 - 64) = 28.15599 eV 1 --> A' + e( 65 - 65) = 30.22662 eV 1 --> A' + e( 66 - 67) = 32.16152 eV 2 --> A' + e( 66 - 67) = 32.16152 eV 2 --> A'' + e( 68 - 68) = 33.58333 eV 1 --> A'' + e( 69 - 70) = 33.76752 eV 2 --> A' + e( 69 - 70) = 33.76752 eV 2 --> A'' + e( 71 - 71) = 34.01284 eV 1 --> A' + e( 72 - 72) = 34.20358 eV 1 --> A' + e( 73 - 73) = 34.50731 eV 1 --> A' + e( 74 - 74) = 35.16510 eV 1 --> A' + e( 75 - 76) = 35.32557 eV 2 --> A' + e( 75 - 76) = 35.32557 eV 2 --> A'' + e( 77 - 77) = 35.34242 eV 1 --> A' + e( 78 - 79) = 36.54206 eV 2 --> A' + e( 78 - 79) = 36.54206 eV 2 --> A'' + e( 80 - 80) = 36.54550 eV 1 --> A'' + e( 81 - 81) = 37.10533 eV 1 --> A' + e( 82 - 82) = 38.34131 eV 1 --> A' + e( 83 - 84) = 39.74205 eV 2 --> A' + e( 83 - 84) = 39.74205 eV 2 --> A'' + e( 85 - 85) = 40.84157 eV 1 --> A'' + e( 86 - 87) = 41.33511 eV 2 --> A' + e( 86 - 87) = 41.33511 eV 2 --> A'' + e( 88 - 88) = 41.35378 eV 1 --> A'' + e( 89 - 89) = 42.81766 eV 1 --> A' + e( 90 - 90) = 43.34238 eV 1 --> A' + e( 91 - 92) = 45.05504 eV 2 --> A' + e( 91 - 92) = 45.05504 eV 2 --> A'' + e( 93 - 93) = 45.59606 eV 1 --> A' + e( 94 - 95) = 46.63719 eV 2 --> A' + e( 94 - 95) = 46.63719 eV 2 --> A'' + e( 96 - 96) = 46.68800 eV 1 --> A' + e( 97 - 97) = 46.97775 eV 1 --> A' + e( 98 - 98) = 49.55977 eV 1 --> A'' + e( 99 -100) = 49.90786 eV 2 --> A' + e( 99 -100) = 49.90786 eV 2 --> A'' + e(101 -101) = 49.99298 eV 1 --> A'' + e(102 -102) = 52.63546 eV 1 --> A' + e(103 -103) = 52.73390 eV 1 --> A' + e(104 -104) = 52.84614 eV 1 --> A'' + e(105 -105) = 53.12021 eV 1 --> A' + e(106 -106) = 53.41760 eV 1 --> A'' + e(107 -108) = 53.86538 eV 2 --> A' + e(107 -108) = 53.86538 eV 2 --> A'' + e(109 -109) = 53.87043 eV 1 --> A' + e(110 -111) = 54.08546 eV 2 --> A' + e(110 -111) = 54.08546 eV 2 --> A'' + e(112 -112) = 54.11219 eV 1 --> A'' + e(113 -114) = 54.82493 eV 2 --> A' + e(113 -114) = 54.82493 eV 2 --> A'' + e(115 -115) = 55.40042 eV 1 --> A' + e(116 -117) = 55.41984 eV 2 --> A' + e(116 -117) = 55.41984 eV 2 --> A'' + e(118 -118) = 55.56185 eV 1 --> A' + e(119 -119) = 56.33564 eV 1 --> A' + e(120 -120) = 57.66056 eV 1 --> A'' + e(121 -122) = 57.76059 eV 2 --> A' + e(121 -122) = 57.76059 eV 2 --> A'' + e(123 -123) = 58.07717 eV 1 --> A'' + e(124 -125) = 58.10144 eV 2 --> A' + e(124 -125) = 58.10144 eV 2 --> A'' + e(126 -126) = 58.43898 eV 1 --> A' + e(127 -127) = 58.48134 eV 1 --> A' + e(128 -128) = 58.50314 eV 1 --> A' + e(129 -129) = 59.15343 eV 1 --> A' + e(130 -131) = 60.58382 eV 2 --> A' + e(130 -131) = 60.58382 eV 2 --> A'' + e(132 -132) = 61.64288 eV 1 --> A' + e(133 -134) = 63.09736 eV 2 --> A' + e(133 -134) = 63.09736 eV 2 --> A'' + e(135 -136) = 63.49117 eV 2 --> A' + e(135 -136) = 63.49117 eV 2 --> A'' + e(137 -137) = 63.82225 eV 1 --> A'' + e(138 -138) = 64.00160 eV 1 --> A' + e(139 -140) = 65.39683 eV 2 --> A' + e(139 -140) = 65.39683 eV 2 --> A'' + e(141 -141) = 65.43277 eV 1 --> A' + e(142 -142) = 66.90264 eV 1 --> A' + e(143 -144) = 67.41753 eV 2 --> A' + e(143 -144) = 67.41753 eV 2 --> A'' + e(145 -147) = 67.45395 eV 3 --> A' + e(145 -147) = 67.45395 eV 3 --> 2 A'' + e(148 -148) = 68.16232 eV 1 --> A'' + e(149 -149) = 68.40145 eV 1 --> A'' + e(150 -151) = 68.42161 eV 2 --> A' + e(150 -151) = 68.42161 eV 2 --> A'' + e(152 -153) = 69.20199 eV 2 --> A' + e(152 -153) = 69.20199 eV 2 --> A'' + e(154 -154) = 70.95278 eV 1 --> A' + e(155 -156) = 70.99183 eV 2 --> A' + e(155 -156) = 70.99183 eV 2 --> A'' + e(157 -157) = 71.02425 eV 1 --> A'' + e(158 -159) = 71.65797 eV 2 --> A' + e(158 -159) = 71.65797 eV 2 --> A'' + e(160 -160) = 71.74278 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.37083, 0.37083, 0.00833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.61005 eV 1 --> A' + e( 2 - 2) = -5.60641 eV 1 --> A' + e( 3 - 3) = -5.45678 eV 1 --> A' + e( 4 - 5) = -3.35108 eV 2 --> A' + e( 4 - 5) = -3.35108 eV 2 --> A'' + e( 6 - 6) = -1.33800 eV 1 --> A' + e( 7 - 8) = -0.15369 eV 2 --> A' + e( 7 - 8) = -0.15369 eV 2 --> A'' + e( 9 - 10) = 1.89780 eV 2 --> A' + e( 9 - 10) = 1.89780 eV 2 --> A'' + e( 11 - 11) = 2.85200 eV 1 --> A' + e( 12 - 12) = 4.25634 eV 1 --> A' + e( 13 - 14) = 4.68952 eV 2 --> A' + e( 13 - 14) = 4.68952 eV 2 --> A'' + e( 15 - 16) = 5.02030 eV 2 --> A' + e( 15 - 16) = 5.02030 eV 2 --> A'' + e( 17 - 18) = 5.96081 eV 2 --> A' + e( 17 - 18) = 5.96081 eV 2 --> A'' + e( 19 - 20) = 6.86868 eV 2 --> A' + e( 19 - 20) = 6.86868 eV 2 --> A'' + e( 21 - 21) = 6.88535 eV 1 --> A' + e( 22 - 22) = 6.93648 eV 1 --> A' + e( 23 - 23) = 7.04395 eV 1 --> A' + e( 24 - 24) = 7.90502 eV 1 --> A' + e( 25 - 25) = 9.04412 eV 1 --> A'' + e( 26 - 27) = 9.17181 eV 2 --> A' + e( 26 - 27) = 9.17181 eV 2 --> A'' + e( 28 - 28) = 9.37330 eV 1 --> A'' + e( 29 - 29) = 9.50667 eV 1 --> A'' + e( 30 - 30) = 9.73353 eV 1 --> A' + e( 31 - 31) = 9.95497 eV 1 --> A' + e( 32 - 32) = 11.68386 eV 1 --> A'' + e( 33 - 33) = 18.92790 eV 1 --> A' + e( 34 - 34) = 18.97398 eV 1 --> A' + e( 35 - 35) = 20.13583 eV 1 --> A' + e( 36 - 36) = 21.52877 eV 1 --> A'' + e( 37 - 38) = 21.79891 eV 2 --> A' + e( 37 - 38) = 21.79891 eV 2 --> A'' + e( 39 - 39) = 22.08297 eV 1 --> A' + e( 40 - 41) = 22.56673 eV 2 --> A' + e( 40 - 41) = 22.56673 eV 2 --> A'' + e( 42 - 43) = 22.91962 eV 2 --> A' + e( 42 - 43) = 22.91962 eV 2 --> A'' + e( 44 - 44) = 23.42071 eV 1 --> A' + e( 45 - 46) = 23.78739 eV 2 --> A' + e( 45 - 46) = 23.78739 eV 2 --> A'' + e( 47 - 47) = 24.37697 eV 1 --> A' + e( 48 - 48) = 24.45470 eV 1 --> A' + e( 49 - 49) = 24.46097 eV 1 --> A'' + e( 50 - 50) = 24.66046 eV 1 --> A' + e( 51 - 51) = 24.69309 eV 1 --> A'' + e( 52 - 52) = 24.74207 eV 1 --> A' + e( 53 - 54) = 25.41280 eV 2 --> A' + e( 53 - 54) = 25.41280 eV 2 --> A'' + e( 55 - 55) = 25.68280 eV 1 --> A'' + e( 56 - 57) = 26.76777 eV 2 --> A' + e( 56 - 57) = 26.76777 eV 2 --> A'' + e( 58 - 59) = 27.06125 eV 2 --> A' + e( 58 - 59) = 27.06125 eV 2 --> A'' + e( 60 - 60) = 27.07432 eV 1 --> A' + e( 61 - 62) = 27.11961 eV 2 --> A' + e( 61 - 62) = 27.11961 eV 2 --> A'' + e( 63 - 63) = 27.63407 eV 1 --> A' + e( 64 - 64) = 28.13257 eV 1 --> A' + e( 65 - 65) = 30.22867 eV 1 --> A' + e( 66 - 67) = 32.23026 eV 2 --> A' + e( 66 - 67) = 32.23026 eV 2 --> A'' + e( 68 - 68) = 33.57392 eV 1 --> A'' + e( 69 - 70) = 33.72993 eV 2 --> A' + e( 69 - 70) = 33.72993 eV 2 --> A'' + e( 71 - 71) = 34.02791 eV 1 --> A' + e( 72 - 72) = 34.12485 eV 1 --> A' + e( 73 - 73) = 34.50181 eV 1 --> A' + e( 74 - 74) = 35.22884 eV 1 --> A' + e( 75 - 76) = 35.28806 eV 2 --> A' + e( 75 - 76) = 35.28806 eV 2 --> A'' + e( 77 - 77) = 35.31934 eV 1 --> A' + e( 78 - 78) = 36.44820 eV 1 --> A'' + e( 79 - 80) = 36.50083 eV 2 --> A' + e( 79 - 80) = 36.50083 eV 2 --> A'' + e( 81 - 81) = 37.13864 eV 1 --> A' + e( 82 - 82) = 38.35331 eV 1 --> A' + e( 83 - 84) = 39.64263 eV 2 --> A' + e( 83 - 84) = 39.64263 eV 2 --> A'' + e( 85 - 85) = 41.03692 eV 1 --> A'' + e( 86 - 86) = 41.29199 eV 1 --> A'' + e( 87 - 88) = 41.40390 eV 2 --> A' + e( 87 - 88) = 41.40390 eV 2 --> A'' + e( 89 - 89) = 43.05315 eV 1 --> A' + e( 90 - 90) = 43.31756 eV 1 --> A' + e( 91 - 92) = 45.08588 eV 2 --> A' + e( 91 - 92) = 45.08588 eV 2 --> A'' + e( 93 - 93) = 45.93918 eV 1 --> A' + e( 94 - 94) = 46.49171 eV 1 --> A' + e( 95 - 96) = 46.69068 eV 2 --> A' + e( 95 - 96) = 46.69068 eV 2 --> A'' + e( 97 - 97) = 46.98320 eV 1 --> A' + e( 98 - 98) = 49.50334 eV 1 --> A'' + e( 99 - 99) = 49.72452 eV 1 --> A'' + e(100 -101) = 49.83194 eV 2 --> A' + e(100 -101) = 49.83194 eV 2 --> A'' + e(102 -102) = 52.51278 eV 1 --> A' + e(103 -103) = 52.69432 eV 1 --> A' + e(104 -104) = 52.89949 eV 1 --> A' + e(105 -105) = 53.05247 eV 1 --> A'' + e(106 -106) = 53.34089 eV 1 --> A'' + e(107 -107) = 53.82407 eV 1 --> A' + e(108 -109) = 53.91838 eV 2 --> A' + e(108 -109) = 53.91838 eV 2 --> A'' + e(110 -110) = 54.18000 eV 1 --> A'' + e(111 -112) = 54.22330 eV 2 --> A' + e(111 -112) = 54.22330 eV 2 --> A'' + e(113 -114) = 54.76064 eV 2 --> A' + e(113 -114) = 54.76064 eV 2 --> A'' + e(115 -115) = 55.34621 eV 1 --> A' + e(116 -116) = 55.44456 eV 1 --> A' + e(117 -118) = 55.51295 eV 2 --> A' + e(117 -118) = 55.51295 eV 2 --> A'' + e(119 -119) = 56.28751 eV 1 --> A' + e(120 -120) = 57.62554 eV 1 --> A'' + e(121 -122) = 57.69247 eV 2 --> A' + e(121 -122) = 57.69247 eV 2 --> A'' + e(123 -124) = 58.17932 eV 2 --> A' + e(123 -124) = 58.17932 eV 2 --> A'' + e(125 -125) = 58.29993 eV 1 --> A'' + e(126 -126) = 58.50205 eV 1 --> A' + e(127 -127) = 58.54100 eV 1 --> A' + e(128 -128) = 58.55163 eV 1 --> A' + e(129 -129) = 58.87831 eV 1 --> A' + e(130 -131) = 60.48475 eV 2 --> A' + e(130 -131) = 60.48475 eV 2 --> A'' + e(132 -132) = 61.86252 eV 1 --> A' + e(133 -134) = 63.02708 eV 2 --> A' + e(133 -134) = 63.02708 eV 2 --> A'' + e(135 -136) = 63.55279 eV 2 --> A' + e(135 -136) = 63.55279 eV 2 --> A'' + e(137 -137) = 63.89303 eV 1 --> A'' + e(138 -138) = 64.32957 eV 1 --> A' + e(139 -139) = 65.04795 eV 1 --> A' + e(140 -141) = 65.26445 eV 2 --> A' + e(140 -141) = 65.26445 eV 2 --> A'' + e(142 -142) = 66.99402 eV 1 --> A' + e(143 -144) = 67.49429 eV 2 --> A' + e(143 -144) = 67.49429 eV 2 --> A'' + e(145 -146) = 67.58471 eV 2 --> A' + e(145 -146) = 67.58471 eV 2 --> A'' + e(147 -147) = 67.61603 eV 1 --> A'' + e(148 -148) = 68.09575 eV 1 --> A'' + e(149 -149) = 68.31562 eV 1 --> A'' + e(150 -151) = 68.38274 eV 2 --> A' + e(150 -151) = 68.38274 eV 2 --> A'' + e(152 -153) = 69.11973 eV 2 --> A' + e(152 -153) = 69.11973 eV 2 --> A'' + e(154 -154) = 70.89609 eV 1 --> A' + e(155 -155) = 70.90716 eV 1 --> A'' + e(156 -157) = 70.94481 eV 2 --> A' + e(156 -157) = 70.94481 eV 2 --> A'' + e(158 -159) = 71.68871 eV 2 --> A' + e(158 -159) = 71.68871 eV 2 --> A'' + e(160 -160) = 71.74766 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.37500, 0.37500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.55514 eV 1 --> A' + e( 2 - 3) = -5.55102 eV 2 --> 2 A' + e( 4 - 5) = -3.37049 eV 2 --> A' + e( 4 - 5) = -3.37049 eV 2 --> A'' + e( 6 - 6) = -1.41282 eV 1 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A'' + e( 9 - 10) = 1.91671 eV 2 --> A' + e( 9 - 10) = 1.91671 eV 2 --> A'' + e( 11 - 11) = 2.91280 eV 1 --> A' + e( 12 - 12) = 4.27984 eV 1 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A'' + e( 15 - 16) = 4.97149 eV 2 --> A' + e( 15 - 16) = 4.97149 eV 2 --> A'' + e( 17 - 18) = 5.93916 eV 2 --> A' + e( 17 - 18) = 5.93916 eV 2 --> A'' + e( 19 - 20) = 6.80171 eV 2 --> A' + e( 19 - 20) = 6.80171 eV 2 --> A'' + e( 21 - 21) = 6.86956 eV 1 --> A' + e( 22 - 23) = 7.05091 eV 2 --> 2 A' + e( 24 - 24) = 7.81775 eV 1 --> A' + e( 25 - 25) = 9.08402 eV 1 --> A'' + e( 26 - 27) = 9.23422 eV 2 --> A' + e( 26 - 27) = 9.23422 eV 2 --> A'' + e( 28 - 29) = 9.42870 eV 2 --> 2 A'' + e( 30 - 31) = 9.83054 eV 2 --> 2 A' + e( 32 - 32) = 11.64543 eV 1 --> A'' + e( 33 - 34) = 18.89612 eV 2 --> 2 A' + e( 35 - 35) = 20.17490 eV 1 --> A' + e( 36 - 36) = 21.58366 eV 1 --> A'' + e( 37 - 38) = 21.87288 eV 2 --> A' + e( 37 - 38) = 21.87288 eV 2 --> A'' + e( 39 - 39) = 22.07785 eV 1 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A'' + e( 42 - 43) = 22.83756 eV 2 --> A' + e( 42 - 43) = 22.83756 eV 2 --> A'' + e( 44 - 44) = 23.49480 eV 1 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A'' + e( 47 - 48) = 24.47419 eV 2 --> 2 A' + e( 49 - 50) = 24.60456 eV 2 --> 2 A'' + e( 51 - 52) = 24.61388 eV 2 --> 2 A' + e( 53 - 54) = 25.49722 eV 2 --> A' + e( 53 - 54) = 25.49722 eV 2 --> A'' + e( 55 - 55) = 25.60998 eV 1 --> A'' + e( 56 - 57) = 26.77916 eV 2 --> A' + e( 56 - 57) = 26.77916 eV 2 --> A'' + e( 58 - 59) = 26.94940 eV 2 --> A' + e( 58 - 59) = 26.94940 eV 2 --> A'' + e( 60 - 61) = 27.06377 eV 2 --> A' + e( 60 - 61) = 27.06377 eV 2 --> A'' + e( 62 - 62) = 27.06944 eV 1 --> A' + e( 63 - 63) = 27.65803 eV 1 --> A' + e( 64 - 64) = 28.10214 eV 1 --> A' + e( 65 - 65) = 30.25506 eV 1 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A'' + e( 68 - 68) = 33.57095 eV 1 --> A'' + e( 69 - 70) = 33.69061 eV 2 --> A' + e( 69 - 70) = 33.69061 eV 2 --> A'' + e( 71 - 72) = 34.04575 eV 2 --> 2 A' + e( 73 - 73) = 34.49338 eV 1 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A'' + e( 76 - 77) = 35.29330 eV 2 --> 2 A' + e( 78 - 78) = 36.35788 eV 1 --> A'' + e( 79 - 80) = 36.45912 eV 2 --> A' + e( 79 - 80) = 36.45912 eV 2 --> A'' + e( 81 - 81) = 37.17386 eV 1 --> A' + e( 82 - 82) = 38.36311 eV 1 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A'' + e( 85 - 86) = 41.23265 eV 2 --> 2 A'' + e( 87 - 88) = 41.47390 eV 2 --> A' + e( 87 - 88) = 41.47390 eV 2 --> A'' + e( 89 - 90) = 43.29295 eV 2 --> 2 A' + e( 91 - 92) = 45.11429 eV 2 --> A' + e( 91 - 92) = 45.11429 eV 2 --> A'' + e( 93 - 93) = 46.22897 eV 1 --> A' + e( 94 - 94) = 46.35249 eV 1 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A'' + e( 97 - 97) = 46.96912 eV 1 --> A' + e( 98 - 99) = 49.44991 eV 2 --> 2 A'' + e(100 -101) = 49.78722 eV 2 --> A' + e(100 -101) = 49.78722 eV 2 --> A'' + e(102 -102) = 52.40902 eV 1 --> A' + e(103 -104) = 52.65517 eV 2 --> 2 A' + e(105 -106) = 53.26772 eV 2 --> 2 A'' + e(107 -107) = 53.77641 eV 1 --> A' + e(108 -109) = 53.96890 eV 2 --> A' + e(108 -109) = 53.96890 eV 2 --> A'' + e(110 -110) = 54.23478 eV 1 --> A'' + e(111 -112) = 54.28412 eV 2 --> A' + e(111 -112) = 54.28412 eV 2 --> A'' + e(113 -114) = 54.77801 eV 2 --> A' + e(113 -114) = 54.77801 eV 2 --> A'' + e(115 -116) = 55.32655 eV 2 --> 2 A' + e(117 -118) = 55.60143 eV 2 --> A' + e(117 -118) = 55.60143 eV 2 --> A'' + e(119 -119) = 56.24597 eV 1 --> A' + e(120 -120) = 57.57455 eV 1 --> A'' + e(121 -122) = 57.61239 eV 2 --> A' + e(121 -122) = 57.61239 eV 2 --> A'' + e(123 -124) = 58.26261 eV 2 --> A' + e(123 -124) = 58.26261 eV 2 --> A'' + e(125 -125) = 58.53031 eV 1 --> A'' + e(126 -126) = 58.53329 eV 1 --> A' + e(127 -128) = 58.60073 eV 2 --> 2 A' + e(129 -129) = 58.63380 eV 1 --> A' + e(130 -131) = 60.38405 eV 2 --> A' + e(130 -131) = 60.38405 eV 2 --> A'' + e(132 -132) = 62.08587 eV 1 --> A' + e(133 -134) = 62.95023 eV 2 --> A' + e(133 -134) = 62.95023 eV 2 --> A'' + e(135 -136) = 63.61658 eV 2 --> A' + e(135 -136) = 63.61658 eV 2 --> A'' + e(137 -137) = 63.97409 eV 1 --> A'' + e(138 -139) = 64.65855 eV 2 --> 2 A' + e(140 -141) = 65.13248 eV 2 --> A' + e(140 -141) = 65.13248 eV 2 --> A'' + e(142 -142) = 67.09316 eV 1 --> A' + e(143 -144) = 67.52134 eV 2 --> A' + e(143 -144) = 67.52134 eV 2 --> A'' + e(145 -146) = 67.71316 eV 2 --> A' + e(145 -146) = 67.71316 eV 2 --> A'' + e(147 -148) = 67.78395 eV 2 --> 2 A'' + e(149 -150) = 68.39042 eV 2 --> A' + e(149 -150) = 68.39042 eV 2 --> A'' + e(151 -151) = 68.45336 eV 1 --> A'' + e(152 -153) = 69.03581 eV 2 --> A' + e(152 -153) = 69.03581 eV 2 --> A'' + e(154 -154) = 70.79286 eV 1 --> A'' + e(155 -155) = 70.84317 eV 1 --> A' + e(156 -157) = 70.88406 eV 2 --> A' + e(156 -157) = 70.88406 eV 2 --> A'' + e(158 -159) = 71.62306 eV 2 --> A' + e(158 -159) = 71.62306 eV 2 --> A'' + e(160 -160) = 71.85490 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36667, 0.37917, 0.00417 ) + + point group C_1 (1) + there are 1 classes + the character table: + + E +A 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.58211 eV 1 --> A + e( 2 - 2) = -5.57825 eV 1 --> A + e( 3 - 3) = -5.50342 eV 1 --> A + e( 4 - 4) = -3.46606 eV 1 --> A + e( 5 - 5) = -3.25498 eV 1 --> A + e( 6 - 6) = -1.37473 eV 1 --> A + e( 7 - 7) = -0.13680 eV 1 --> A + e( 8 - 8) = -0.13068 eV 1 --> A + e( 9 - 9) = 1.90935 eV 1 --> A + e( 10 - 10) = 1.91512 eV 1 --> A + e( 11 - 11) = 2.88505 eV 1 --> A + e( 12 - 12) = 4.26574 eV 1 --> A + e( 13 - 13) = 4.59967 eV 1 --> A + e( 14 - 14) = 4.79588 eV 1 --> A + e( 15 - 15) = 4.99042 eV 1 --> A + e( 16 - 16) = 4.99521 eV 1 --> A + e( 17 - 17) = 5.86076 eV 1 --> A + e( 18 - 18) = 6.03561 eV 1 --> A + e( 19 - 19) = 6.83769 eV 1 --> A + e( 20 - 20) = 6.84131 eV 1 --> A + e( 21 - 21) = 6.90622 eV 1 --> A + e( 22 - 22) = 6.96823 eV 1 --> A + e( 23 - 23) = 7.04780 eV 1 --> A + e( 24 - 24) = 7.85838 eV 1 --> A + e( 25 - 25) = 9.06036 eV 1 --> A + e( 26 - 26) = 9.13648 eV 1 --> A + e( 27 - 27) = 9.27098 eV 1 --> A + e( 28 - 28) = 9.38647 eV 1 --> A + e( 29 - 29) = 9.45414 eV 1 --> A + e( 30 - 30) = 9.79325 eV 1 --> A + e( 31 - 31) = 9.90303 eV 1 --> A + e( 32 - 32) = 11.66143 eV 1 --> A + e( 33 - 33) = 18.91540 eV 1 --> A + e( 34 - 34) = 18.93830 eV 1 --> A + e( 35 - 35) = 20.15998 eV 1 --> A + e( 36 - 36) = 21.54860 eV 1 --> A + e( 37 - 37) = 21.73125 eV 1 --> A + e( 38 - 38) = 21.94448 eV 1 --> A + e( 39 - 39) = 22.08466 eV 1 --> A + e( 40 - 40) = 22.58812 eV 1 --> A + e( 41 - 41) = 22.60704 eV 1 --> A + e( 42 - 42) = 22.83011 eV 1 --> A + e( 43 - 43) = 22.92703 eV 1 --> A + e( 44 - 44) = 23.46566 eV 1 --> A + e( 45 - 45) = 23.78297 eV 1 --> A + e( 46 - 46) = 23.80485 eV 1 --> A + e( 47 - 47) = 24.42996 eV 1 --> A + e( 48 - 48) = 24.47251 eV 1 --> A + e( 49 - 49) = 24.53748 eV 1 --> A + e( 50 - 50) = 24.59457 eV 1 --> A + e( 51 - 51) = 24.66856 eV 1 --> A + e( 52 - 52) = 24.68316 eV 1 --> A + e( 53 - 53) = 25.41739 eV 1 --> A + e( 54 - 54) = 25.49284 eV 1 --> A + e( 55 - 55) = 25.64191 eV 1 --> A + e( 56 - 56) = 26.74669 eV 1 --> A + e( 57 - 57) = 26.80781 eV 1 --> A + e( 58 - 58) = 26.97549 eV 1 --> A + e( 59 - 59) = 26.99543 eV 1 --> A + e( 60 - 60) = 27.03459 eV 1 --> A + e( 61 - 61) = 27.06484 eV 1 --> A + e( 62 - 62) = 27.19032 eV 1 --> A + e( 63 - 63) = 27.64993 eV 1 --> A + e( 64 - 64) = 28.11265 eV 1 --> A + e( 65 - 65) = 30.24313 eV 1 --> A + e( 66 - 66) = 32.26350 eV 1 --> A + e( 67 - 67) = 32.26676 eV 1 --> A + e( 68 - 68) = 33.57438 eV 1 --> A + e( 69 - 69) = 33.59250 eV 1 --> A + e( 70 - 70) = 33.82507 eV 1 --> A + e( 71 - 71) = 34.03673 eV 1 --> A + e( 72 - 72) = 34.08530 eV 1 --> A + e( 73 - 73) = 34.49930 eV 1 --> A + e( 74 - 74) = 35.21146 eV 1 --> A + e( 75 - 75) = 35.26028 eV 1 --> A + e( 76 - 76) = 35.30592 eV 1 --> A + e( 77 - 77) = 35.33067 eV 1 --> A + e( 78 - 78) = 36.40272 eV 1 --> A + e( 79 - 79) = 36.47857 eV 1 --> A + e( 80 - 80) = 36.48104 eV 1 --> A + e( 81 - 81) = 37.16147 eV 1 --> A + e( 82 - 82) = 38.36299 eV 1 --> A + e( 83 - 83) = 39.57588 eV 1 --> A + e( 84 - 84) = 39.61224 eV 1 --> A + e( 85 - 85) = 41.11948 eV 1 --> A + e( 86 - 86) = 41.24688 eV 1 --> A + e( 87 - 87) = 41.42851 eV 1 --> A + e( 88 - 88) = 41.43543 eV 1 --> A + e( 89 - 89) = 43.19140 eV 1 --> A + e( 90 - 90) = 43.32387 eV 1 --> A + e( 91 - 91) = 45.10523 eV 1 --> A + e( 92 - 92) = 45.11033 eV 1 --> A + e( 93 - 93) = 46.10749 eV 1 --> A + e( 94 - 94) = 46.40040 eV 1 --> A + e( 95 - 95) = 46.66751 eV 1 --> A + e( 96 - 96) = 46.74313 eV 1 --> A + e( 97 - 97) = 46.97683 eV 1 --> A + e( 98 - 98) = 49.46172 eV 1 --> A + e( 99 - 99) = 49.57315 eV 1 --> A + e(100 -100) = 49.64848 eV 1 --> A + e(101 -101) = 49.96147 eV 1 --> A + e(102 -102) = 52.45868 eV 1 --> A + e(103 -103) = 52.69088 eV 1 --> A + e(104 -104) = 52.79588 eV 1 --> A + e(105 -105) = 53.16020 eV 1 --> A + e(106 -106) = 53.30459 eV 1 --> A + e(107 -107) = 53.79907 eV 1 --> A + e(108 -108) = 53.93806 eV 1 --> A + e(109 -109) = 53.94239 eV 1 --> A + e(110 -110) = 54.16406 eV 1 --> A + e(111 -111) = 54.21156 eV 1 --> A + e(112 -112) = 54.36641 eV 1 --> A + e(113 -113) = 54.69955 eV 1 --> A + e(114 -114) = 54.82050 eV 1 --> A + e(115 -115) = 55.33172 eV 1 --> A + e(116 -116) = 55.38475 eV 1 --> A + e(117 -117) = 55.55420 eV 1 --> A + e(118 -118) = 55.55516 eV 1 --> A + e(119 -119) = 56.26208 eV 1 --> A + e(120 -120) = 57.60349 eV 1 --> A + e(121 -121) = 57.64083 eV 1 --> A + e(122 -122) = 57.67544 eV 1 --> A + e(123 -123) = 58.21361 eV 1 --> A + e(124 -124) = 58.22244 eV 1 --> A + e(125 -125) = 58.40408 eV 1 --> A + e(126 -126) = 58.53128 eV 1 --> A + e(127 -127) = 58.57013 eV 1 --> A + e(128 -128) = 58.57538 eV 1 --> A + e(129 -129) = 58.73990 eV 1 --> A + e(130 -130) = 60.42573 eV 1 --> A + e(131 -131) = 60.43010 eV 1 --> A + e(132 -132) = 61.98636 eV 1 --> A + e(133 -133) = 63.00131 eV 1 --> A + e(134 -134) = 63.00494 eV 1 --> A + e(135 -135) = 63.23957 eV 1 --> A + e(136 -136) = 63.92459 eV 1 --> A + e(137 -137) = 63.93984 eV 1 --> A + e(138 -138) = 64.49498 eV 1 --> A + e(139 -139) = 64.85461 eV 1 --> A + e(140 -140) = 65.19983 eV 1 --> A + e(141 -141) = 65.20831 eV 1 --> A + e(142 -142) = 67.03851 eV 1 --> A + e(143 -143) = 67.49834 eV 1 --> A + e(144 -144) = 67.52295 eV 1 --> A + e(145 -145) = 67.62712 eV 1 --> A + e(146 -146) = 67.67252 eV 1 --> A + e(147 -147) = 67.70167 eV 1 --> A + e(148 -148) = 67.94286 eV 1 --> A + e(149 -149) = 68.36743 eV 1 --> A + e(150 -150) = 68.38319 eV 1 --> A + e(151 -151) = 68.39534 eV 1 --> A + e(152 -152) = 69.06326 eV 1 --> A + e(153 -153) = 69.07927 eV 1 --> A + e(154 -154) = 70.85498 eV 1 --> A + e(155 -155) = 70.86360 eV 1 --> A + e(156 -156) = 70.86636 eV 1 --> A + e(157 -157) = 70.95697 eV 1 --> A + e(158 -158) = 71.50196 eV 1 --> A + e(159 -159) = 71.65254 eV 1 --> A + e(160 -160) = 71.65915 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35833, 0.38333, 0.00833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.60723 eV 1 --> A + e( 2 - 2) = -5.60364 eV 1 --> A + e( 3 - 3) = -5.45400 eV 1 --> A + e( 4 - 4) = -3.56052 eV 1 --> A + e( 5 - 5) = -3.13824 eV 1 --> A + e( 6 - 6) = -1.33534 eV 1 --> A + e( 7 - 7) = -0.18363 eV 1 --> A + e( 8 - 8) = -0.15953 eV 1 --> A + e( 9 - 9) = 1.90682 eV 1 --> A + e( 10 - 10) = 1.92962 eV 1 --> A + e( 11 - 11) = 2.85287 eV 1 --> A + e( 12 - 12) = 4.25878 eV 1 --> A + e( 13 - 13) = 4.49556 eV 1 --> A + e( 14 - 14) = 4.88787 eV 1 --> A + e( 15 - 15) = 4.99873 eV 1 --> A + e( 16 - 16) = 5.01727 eV 1 --> A + e( 17 - 17) = 5.78864 eV 1 --> A + e( 18 - 18) = 6.13780 eV 1 --> A + e( 19 - 19) = 6.87860 eV 1 --> A + e( 20 - 20) = 6.88599 eV 1 --> A + e( 21 - 21) = 6.89242 eV 1 --> A + e( 22 - 22) = 6.93667 eV 1 --> A + e( 23 - 23) = 7.04469 eV 1 --> A + e( 24 - 24) = 7.90568 eV 1 --> A + e( 25 - 25) = 9.03034 eV 1 --> A + e( 26 - 26) = 9.03691 eV 1 --> A + e( 27 - 27) = 9.30702 eV 1 --> A + e( 28 - 28) = 9.31805 eV 1 --> A + e( 29 - 29) = 9.45674 eV 1 --> A + e( 30 - 30) = 9.77537 eV 1 --> A + e( 31 - 31) = 9.99076 eV 1 --> A + e( 32 - 32) = 11.67039 eV 1 --> A + e( 33 - 33) = 18.94162 eV 1 --> A + e( 34 - 34) = 18.98735 eV 1 --> A + e( 35 - 35) = 20.15492 eV 1 --> A + e( 36 - 36) = 21.49879 eV 1 --> A + e( 37 - 37) = 21.58721 eV 1 --> A + e( 38 - 38) = 22.01357 eV 1 --> A + e( 39 - 39) = 22.09919 eV 1 --> A + e( 40 - 40) = 22.51545 eV 1 --> A + e( 41 - 41) = 22.58860 eV 1 --> A + e( 42 - 42) = 22.82269 eV 1 --> A + e( 43 - 43) = 23.01465 eV 1 --> A + e( 44 - 44) = 23.44995 eV 1 --> A + e( 45 - 45) = 23.75983 eV 1 --> A + e( 46 - 46) = 23.84136 eV 1 --> A + e( 47 - 47) = 24.33143 eV 1 --> A + e( 48 - 48) = 24.46061 eV 1 --> A + e( 49 - 49) = 24.49506 eV 1 --> A + e( 50 - 50) = 24.58048 eV 1 --> A + e( 51 - 51) = 24.75285 eV 1 --> A + e( 52 - 52) = 24.76549 eV 1 --> A + e( 53 - 53) = 25.34034 eV 1 --> A + e( 54 - 54) = 25.49146 eV 1 --> A + e( 55 - 55) = 25.66313 eV 1 --> A + e( 56 - 56) = 26.66939 eV 1 --> A + e( 57 - 57) = 26.83691 eV 1 --> A + e( 58 - 58) = 26.92253 eV 1 --> A + e( 59 - 59) = 27.00215 eV 1 --> A + e( 60 - 60) = 27.04919 eV 1 --> A + e( 61 - 61) = 27.16268 eV 1 --> A + e( 62 - 62) = 27.31118 eV 1 --> A + e( 63 - 63) = 27.63932 eV 1 --> A + e( 64 - 64) = 28.11297 eV 1 --> A + e( 65 - 65) = 30.24579 eV 1 --> A + e( 66 - 66) = 32.21350 eV 1 --> A + e( 67 - 67) = 32.22847 eV 1 --> A + e( 68 - 68) = 33.48959 eV 1 --> A + e( 69 - 69) = 33.58452 eV 1 --> A + e( 70 - 70) = 33.95353 eV 1 --> A + e( 71 - 71) = 34.02868 eV 1 --> A + e( 72 - 72) = 34.12466 eV 1 --> A + e( 73 - 73) = 34.50718 eV 1 --> A + e( 74 - 74) = 35.17017 eV 1 --> A + e( 75 - 75) = 35.22612 eV 1 --> A + e( 76 - 76) = 35.31610 eV 1 --> A + e( 77 - 77) = 35.40666 eV 1 --> A + e( 78 - 78) = 36.44987 eV 1 --> A + e( 79 - 79) = 36.49440 eV 1 --> A + e( 80 - 80) = 36.50427 eV 1 --> A + e( 81 - 81) = 37.16073 eV 1 --> A + e( 82 - 82) = 38.37181 eV 1 --> A + e( 83 - 83) = 39.60646 eV 1 --> A + e( 84 - 84) = 39.67777 eV 1 --> A + e( 85 - 85) = 40.97681 eV 1 --> A + e( 86 - 86) = 41.23311 eV 1 --> A + e( 87 - 87) = 41.36255 eV 1 --> A + e( 88 - 88) = 41.39111 eV 1 --> A + e( 89 - 89) = 43.12769 eV 1 --> A + e( 90 - 90) = 43.39044 eV 1 --> A + e( 91 - 91) = 45.10387 eV 1 --> A + e( 92 - 92) = 45.12362 eV 1 --> A + e( 93 - 93) = 45.94370 eV 1 --> A + e( 94 - 94) = 46.49588 eV 1 --> A + e( 95 - 95) = 46.61702 eV 1 --> A + e( 96 - 96) = 46.76699 eV 1 --> A + e( 97 - 97) = 46.97581 eV 1 --> A + e( 98 - 98) = 49.44558 eV 1 --> A + e( 99 - 99) = 49.51942 eV 1 --> A + e(100 -100) = 49.66671 eV 1 --> A + e(101 -101) = 50.14099 eV 1 --> A + e(102 -102) = 52.51374 eV 1 --> A + e(103 -103) = 52.75833 eV 1 --> A + e(104 -104) = 52.96171 eV 1 --> A + e(105 -105) = 53.05712 eV 1 --> A + e(106 -106) = 53.34317 eV 1 --> A + e(107 -107) = 53.81854 eV 1 --> A + e(108 -108) = 53.89579 eV 1 --> A + e(109 -109) = 53.91276 eV 1 --> A + e(110 -110) = 54.02303 eV 1 --> A + e(111 -111) = 54.19050 eV 1 --> A + e(112 -112) = 54.41311 eV 1 --> A + e(113 -113) = 54.64704 eV 1 --> A + e(114 -114) = 54.90350 eV 1 --> A + e(115 -115) = 55.34397 eV 1 --> A + e(116 -116) = 55.44116 eV 1 --> A + e(117 -117) = 55.49796 eV 1 --> A + e(118 -118) = 55.50135 eV 1 --> A + e(119 -119) = 56.27257 eV 1 --> A + e(120 -120) = 57.63239 eV 1 --> A + e(121 -121) = 57.66719 eV 1 --> A + e(122 -122) = 57.74572 eV 1 --> A + e(123 -123) = 58.15349 eV 1 --> A + e(124 -124) = 58.18475 eV 1 --> A + e(125 -125) = 58.25870 eV 1 --> A + e(126 -126) = 58.50171 eV 1 --> A + e(127 -127) = 58.53771 eV 1 --> A + e(128 -128) = 58.54878 eV 1 --> A + e(129 -129) = 58.86789 eV 1 --> A + e(130 -130) = 60.44875 eV 1 --> A + e(131 -131) = 60.46586 eV 1 --> A + e(132 -132) = 61.91272 eV 1 --> A + e(133 -133) = 62.85524 eV 1 --> A + e(134 -134) = 63.07324 eV 1 --> A + e(135 -135) = 63.08731 eV 1 --> A + e(136 -136) = 63.92339 eV 1 --> A + e(137 -137) = 64.22680 eV 1 --> A + e(138 -138) = 64.33354 eV 1 --> A + e(139 -139) = 65.05122 eV 1 --> A + e(140 -140) = 65.26951 eV 1 --> A + e(141 -141) = 65.30299 eV 1 --> A + e(142 -142) = 66.97761 eV 1 --> A + e(143 -143) = 67.42838 eV 1 --> A + e(144 -144) = 67.52648 eV 1 --> A + e(145 -145) = 67.54153 eV 1 --> A + e(146 -146) = 67.62582 eV 1 --> A + e(147 -147) = 67.62861 eV 1 --> A + e(148 -148) = 68.10428 eV 1 --> A + e(149 -149) = 68.30414 eV 1 --> A + e(150 -150) = 68.33191 eV 1 --> A + e(151 -151) = 68.44000 eV 1 --> A + e(152 -152) = 69.07278 eV 1 --> A + e(153 -153) = 69.11312 eV 1 --> A + e(154 -154) = 70.80614 eV 1 --> A + e(155 -155) = 70.87349 eV 1 --> A + e(156 -156) = 70.92892 eV 1 --> A + e(157 -157) = 71.03765 eV 1 --> A + e(158 -158) = 71.16717 eV 1 --> A + e(159 -159) = 71.67027 eV 1 --> A + e(160 -160) = 71.69599 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 0.38750, 0.01250 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.63054 eV 1 --> A + e( 2 - 2) = -5.62702 eV 1 --> A + e( 3 - 3) = -5.40284 eV 1 --> A + e( 4 - 4) = -3.65356 eV 1 --> A + e( 5 - 5) = -3.02030 eV 1 --> A + e( 6 - 6) = -1.29470 eV 1 --> A + e( 7 - 7) = -0.24469 eV 1 --> A + e( 8 - 8) = -0.19165 eV 1 --> A + e( 9 - 9) = 1.90902 eV 1 --> A + e( 10 - 10) = 1.95936 eV 1 --> A + e( 11 - 11) = 2.81652 eV 1 --> A + e( 12 - 12) = 4.25832 eV 1 --> A + e( 13 - 13) = 4.38795 eV 1 --> A + e( 14 - 14) = 4.97574 eV 1 --> A + e( 15 - 15) = 4.99679 eV 1 --> A + e( 16 - 16) = 5.03817 eV 1 --> A + e( 17 - 17) = 5.72275 eV 1 --> A + e( 18 - 18) = 6.24504 eV 1 --> A + e( 19 - 19) = 6.80444 eV 1 --> A + e( 20 - 20) = 6.92453 eV 1 --> A + e( 21 - 21) = 6.95422 eV 1 --> A + e( 22 - 22) = 6.96132 eV 1 --> A + e( 23 - 23) = 7.04196 eV 1 --> A + e( 24 - 24) = 7.95912 eV 1 --> A + e( 25 - 25) = 8.93736 eV 1 --> A + e( 26 - 26) = 8.99304 eV 1 --> A + e( 27 - 27) = 9.23064 eV 1 --> A + e( 28 - 28) = 9.34191 eV 1 --> A + e( 29 - 29) = 9.44438 eV 1 --> A + e( 30 - 30) = 9.76928 eV 1 --> A + e( 31 - 31) = 10.08781 eV 1 --> A + e( 32 - 32) = 11.67218 eV 1 --> A + e( 33 - 33) = 18.97429 eV 1 --> A + e( 34 - 34) = 19.04342 eV 1 --> A + e( 35 - 35) = 20.15963 eV 1 --> A + e( 36 - 36) = 21.43489 eV 1 --> A + e( 37 - 37) = 21.44367 eV 1 --> A + e( 38 - 38) = 22.08101 eV 1 --> A + e( 39 - 39) = 22.12112 eV 1 --> A + e( 40 - 40) = 22.41766 eV 1 --> A + e( 41 - 41) = 22.57148 eV 1 --> A + e( 42 - 42) = 22.81714 eV 1 --> A + e( 43 - 43) = 23.10097 eV 1 --> A + e( 44 - 44) = 23.44659 eV 1 --> A + e( 45 - 45) = 23.73259 eV 1 --> A + e( 46 - 46) = 23.90346 eV 1 --> A + e( 47 - 47) = 24.22172 eV 1 --> A + e( 48 - 48) = 24.44487 eV 1 --> A + e( 49 - 49) = 24.45715 eV 1 --> A + e( 50 - 50) = 24.56797 eV 1 --> A + e( 51 - 51) = 24.84637 eV 1 --> A + e( 52 - 52) = 24.84996 eV 1 --> A + e( 53 - 53) = 25.26621 eV 1 --> A + e( 54 - 54) = 25.49335 eV 1 --> A + e( 55 - 55) = 25.67389 eV 1 --> A + e( 56 - 56) = 26.58596 eV 1 --> A + e( 57 - 57) = 26.84817 eV 1 --> A + e( 58 - 58) = 26.86768 eV 1 --> A + e( 59 - 59) = 27.02253 eV 1 --> A + e( 60 - 60) = 27.03011 eV 1 --> A + e( 61 - 61) = 27.29515 eV 1 --> A + e( 62 - 62) = 27.42770 eV 1 --> A + e( 63 - 63) = 27.62507 eV 1 --> A + e( 64 - 64) = 28.10273 eV 1 --> A + e( 65 - 65) = 30.26267 eV 1 --> A + e( 66 - 66) = 32.15675 eV 1 --> A + e( 67 - 67) = 32.19148 eV 1 --> A + e( 68 - 68) = 33.38427 eV 1 --> A + e( 69 - 69) = 33.60054 eV 1 --> A + e( 70 - 70) = 34.02169 eV 1 --> A + e( 71 - 71) = 34.07547 eV 1 --> A + e( 72 - 72) = 34.16515 eV 1 --> A + e( 73 - 73) = 34.51639 eV 1 --> A + e( 74 - 74) = 35.13041 eV 1 --> A + e( 75 - 75) = 35.19169 eV 1 --> A + e( 76 - 76) = 35.32290 eV 1 --> A + e( 77 - 77) = 35.48283 eV 1 --> A + e( 78 - 78) = 36.49787 eV 1 --> A + e( 79 - 79) = 36.50641 eV 1 --> A + e( 80 - 80) = 36.52819 eV 1 --> A + e( 81 - 81) = 37.17139 eV 1 --> A + e( 82 - 82) = 38.39035 eV 1 --> A + e( 83 - 83) = 39.63885 eV 1 --> A + e( 84 - 84) = 39.74292 eV 1 --> A + e( 85 - 85) = 40.80921 eV 1 --> A + e( 86 - 86) = 41.19526 eV 1 --> A + e( 87 - 87) = 41.27676 eV 1 --> A + e( 88 - 88) = 41.34150 eV 1 --> A + e( 89 - 89) = 43.09842 eV 1 --> A + e( 90 - 90) = 43.48828 eV 1 --> A + e( 91 - 91) = 45.11073 eV 1 --> A + e( 92 - 92) = 45.15437 eV 1 --> A + e( 93 - 93) = 45.77819 eV 1 --> A + e( 94 - 94) = 46.56040 eV 1 --> A + e( 95 - 95) = 46.59843 eV 1 --> A + e( 96 - 96) = 46.77943 eV 1 --> A + e( 97 - 97) = 46.96560 eV 1 --> A + e( 98 - 98) = 49.40236 eV 1 --> A + e( 99 - 99) = 49.40479 eV 1 --> A + e(100 -100) = 49.73205 eV 1 --> A + e(101 -101) = 50.32431 eV 1 --> A + e(102 -102) = 52.57380 eV 1 --> A + e(103 -103) = 52.85558 eV 1 --> A + e(104 -104) = 52.95823 eV 1 --> A + e(105 -105) = 53.14879 eV 1 --> A + e(106 -106) = 53.38578 eV 1 --> A + e(107 -107) = 53.83494 eV 1 --> A + e(108 -108) = 53.84305 eV 1 --> A + e(109 -109) = 53.87228 eV 1 --> A + e(110 -110) = 53.88062 eV 1 --> A + e(111 -111) = 54.17211 eV 1 --> A + e(112 -112) = 54.43358 eV 1 --> A + e(113 -113) = 54.61126 eV 1 --> A + e(114 -114) = 55.01833 eV 1 --> A + e(115 -115) = 55.36560 eV 1 --> A + e(116 -116) = 55.43350 eV 1 --> A + e(117 -117) = 55.44048 eV 1 --> A + e(118 -118) = 55.49645 eV 1 --> A + e(119 -119) = 56.27687 eV 1 --> A + e(120 -120) = 57.65982 eV 1 --> A + e(121 -121) = 57.69654 eV 1 --> A + e(122 -122) = 57.82471 eV 1 --> A + e(123 -123) = 58.08291 eV 1 --> A + e(124 -124) = 58.09622 eV 1 --> A + e(125 -125) = 58.15147 eV 1 --> A + e(126 -126) = 58.46767 eV 1 --> A + e(127 -127) = 58.50476 eV 1 --> A + e(128 -128) = 58.51982 eV 1 --> A + e(129 -129) = 58.99431 eV 1 --> A + e(130 -130) = 60.45288 eV 1 --> A + e(131 -131) = 60.49039 eV 1 --> A + e(132 -132) = 61.86376 eV 1 --> A + e(133 -133) = 62.46528 eV 1 --> A + e(134 -134) = 63.16540 eV 1 --> A + e(135 -135) = 63.19615 eV 1 --> A + e(136 -136) = 63.92470 eV 1 --> A + e(137 -137) = 64.17491 eV 1 --> A + e(138 -138) = 64.52399 eV 1 --> A + e(139 -139) = 65.24889 eV 1 --> A + e(140 -140) = 65.34175 eV 1 --> A + e(141 -141) = 65.41631 eV 1 --> A + e(142 -142) = 66.90918 eV 1 --> A + e(143 -143) = 67.32275 eV 1 --> A + e(144 -144) = 67.45697 eV 1 --> A + e(145 -145) = 67.53319 eV 1 --> A + e(146 -146) = 67.55611 eV 1 --> A + e(147 -147) = 67.58404 eV 1 --> A + e(148 -148) = 68.21334 eV 1 --> A + e(149 -149) = 68.26868 eV 1 --> A + e(150 -150) = 68.28591 eV 1 --> A + e(151 -151) = 68.51418 eV 1 --> A + e(152 -152) = 69.06128 eV 1 --> A + e(153 -153) = 69.14159 eV 1 --> A + e(154 -154) = 70.65019 eV 1 --> A + e(155 -155) = 70.87292 eV 1 --> A + e(156 -156) = 70.90621 eV 1 --> A + e(157 -157) = 71.01398 eV 1 --> A + e(158 -158) = 71.12884 eV 1 --> A + e(159 -159) = 71.67502 eV 1 --> A + e(160 -160) = 71.69550 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.34167, 0.39167, 0.01667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.65192 eV 1 --> A + e( 2 - 2) = -5.64868 eV 1 --> A + e( 3 - 3) = -5.34973 eV 1 --> A + e( 4 - 4) = -3.74515 eV 1 --> A + e( 5 - 5) = -2.90144 eV 1 --> A + e( 6 - 6) = -1.25285 eV 1 --> A + e( 7 - 7) = -0.31840 eV 1 --> A + e( 8 - 8) = -0.22662 eV 1 --> A + e( 9 - 9) = 1.91618 eV 1 --> A + e( 10 - 10) = 2.00273 eV 1 --> A + e( 11 - 11) = 2.77654 eV 1 --> A + e( 12 - 12) = 4.26408 eV 1 --> A + e( 13 - 13) = 4.27728 eV 1 --> A + e( 14 - 14) = 4.98615 eV 1 --> A + e( 15 - 15) = 5.05767 eV 1 --> A + e( 16 - 16) = 5.06043 eV 1 --> A + e( 17 - 17) = 5.66228 eV 1 --> A + e( 18 - 18) = 6.35771 eV 1 --> A + e( 19 - 19) = 6.72363 eV 1 --> A + e( 20 - 20) = 6.97510 eV 1 --> A + e( 21 - 21) = 6.98079 eV 1 --> A + e( 22 - 22) = 7.02638 eV 1 --> A + e( 23 - 23) = 7.03907 eV 1 --> A + e( 24 - 24) = 8.01805 eV 1 --> A + e( 25 - 25) = 8.83778 eV 1 --> A + e( 26 - 26) = 8.94907 eV 1 --> A + e( 27 - 27) = 9.13152 eV 1 --> A + e( 28 - 28) = 9.37637 eV 1 --> A + e( 29 - 29) = 9.42039 eV 1 --> A + e( 30 - 30) = 9.76997 eV 1 --> A + e( 31 - 31) = 10.18901 eV 1 --> A + e( 32 - 32) = 11.66719 eV 1 --> A + e( 33 - 33) = 19.01443 eV 1 --> A + e( 34 - 34) = 19.10618 eV 1 --> A + e( 35 - 35) = 20.17407 eV 1 --> A + e( 36 - 36) = 21.30103 eV 1 --> A + e( 37 - 37) = 21.35888 eV 1 --> A + e( 38 - 38) = 22.14580 eV 1 --> A + e( 39 - 39) = 22.15082 eV 1 --> A + e( 40 - 40) = 22.30320 eV 1 --> A + e( 41 - 41) = 22.55554 eV 1 --> A + e( 42 - 42) = 22.81403 eV 1 --> A + e( 43 - 43) = 23.18620 eV 1 --> A + e( 44 - 44) = 23.45486 eV 1 --> A + e( 45 - 45) = 23.70090 eV 1 --> A + e( 46 - 46) = 23.98594 eV 1 --> A + e( 47 - 47) = 24.10733 eV 1 --> A + e( 48 - 48) = 24.41757 eV 1 --> A + e( 49 - 49) = 24.42701 eV 1 --> A + e( 50 - 50) = 24.55737 eV 1 --> A + e( 51 - 51) = 24.93596 eV 1 --> A + e( 52 - 52) = 24.94340 eV 1 --> A + e( 53 - 53) = 25.19546 eV 1 --> A + e( 54 - 54) = 25.49818 eV 1 --> A + e( 55 - 55) = 25.67448 eV 1 --> A + e( 56 - 56) = 26.50256 eV 1 --> A + e( 57 - 57) = 26.77275 eV 1 --> A + e( 58 - 58) = 26.90045 eV 1 --> A + e( 59 - 59) = 26.98588 eV 1 --> A + e( 60 - 60) = 27.06002 eV 1 --> A + e( 61 - 61) = 27.42313 eV 1 --> A + e( 62 - 62) = 27.53800 eV 1 --> A + e( 63 - 63) = 27.60812 eV 1 --> A + e( 64 - 64) = 28.08228 eV 1 --> A + e( 65 - 65) = 30.29339 eV 1 --> A + e( 66 - 66) = 32.09566 eV 1 --> A + e( 67 - 67) = 32.15676 eV 1 --> A + e( 68 - 68) = 33.27619 eV 1 --> A + e( 69 - 69) = 33.62156 eV 1 --> A + e( 70 - 70) = 34.01399 eV 1 --> A + e( 71 - 71) = 34.19184 eV 1 --> A + e( 72 - 72) = 34.20661 eV 1 --> A + e( 73 - 73) = 34.52810 eV 1 --> A + e( 74 - 74) = 35.09267 eV 1 --> A + e( 75 - 75) = 35.15593 eV 1 --> A + e( 76 - 76) = 35.32770 eV 1 --> A + e( 77 - 77) = 35.55837 eV 1 --> A + e( 78 - 78) = 36.51244 eV 1 --> A + e( 79 - 79) = 36.54556 eV 1 --> A + e( 80 - 80) = 36.55401 eV 1 --> A + e( 81 - 81) = 37.19540 eV 1 --> A + e( 82 - 82) = 38.41944 eV 1 --> A + e( 83 - 83) = 39.67332 eV 1 --> A + e( 84 - 84) = 39.80759 eV 1 --> A + e( 85 - 85) = 40.62103 eV 1 --> A + e( 86 - 86) = 41.13953 eV 1 --> A + e( 87 - 87) = 41.17505 eV 1 --> A + e( 88 - 88) = 41.28639 eV 1 --> A + e( 89 - 89) = 43.09822 eV 1 --> A + e( 90 - 90) = 43.61183 eV 1 --> A + e( 91 - 91) = 45.12574 eV 1 --> A + e( 92 - 92) = 45.20175 eV 1 --> A + e( 93 - 93) = 45.61425 eV 1 --> A + e( 94 - 94) = 46.49879 eV 1 --> A + e( 95 - 95) = 46.70485 eV 1 --> A + e( 96 - 96) = 46.77814 eV 1 --> A + e( 97 - 97) = 46.94644 eV 1 --> A + e( 98 - 98) = 49.29986 eV 1 --> A + e( 99 - 99) = 49.34184 eV 1 --> A + e(100 -100) = 49.77277 eV 1 --> A + e(101 -101) = 50.51006 eV 1 --> A + e(102 -102) = 52.63834 eV 1 --> A + e(103 -103) = 52.86839 eV 1 --> A + e(104 -104) = 52.97852 eV 1 --> A + e(105 -105) = 53.34946 eV 1 --> A + e(106 -106) = 53.42817 eV 1 --> A + e(107 -107) = 53.71974 eV 1 --> A + e(108 -108) = 53.78004 eV 1 --> A + e(109 -109) = 53.84698 eV 1 --> A + e(110 -110) = 53.84833 eV 1 --> A + e(111 -111) = 54.15697 eV 1 --> A + e(112 -112) = 54.44065 eV 1 --> A + e(113 -113) = 54.58660 eV 1 --> A + e(114 -114) = 55.15122 eV 1 --> A + e(115 -115) = 55.36183 eV 1 --> A + e(116 -116) = 55.37317 eV 1 --> A + e(117 -117) = 55.40075 eV 1 --> A + e(118 -118) = 55.54975 eV 1 --> A + e(119 -119) = 56.27574 eV 1 --> A + e(120 -120) = 57.68255 eV 1 --> A + e(121 -121) = 57.72816 eV 1 --> A + e(122 -122) = 57.91131 eV 1 --> A + e(123 -123) = 57.92290 eV 1 --> A + e(124 -124) = 58.00219 eV 1 --> A + e(125 -125) = 58.12384 eV 1 --> A + e(126 -126) = 58.43200 eV 1 --> A + e(127 -127) = 58.47073 eV 1 --> A + e(128 -128) = 58.49102 eV 1 --> A + e(129 -129) = 59.11625 eV 1 --> A + e(130 -130) = 60.43732 eV 1 --> A + e(131 -131) = 60.50404 eV 1 --> A + e(132 -132) = 61.83801 eV 1 --> A + e(133 -133) = 62.07209 eV 1 --> A + e(134 -134) = 63.27727 eV 1 --> A + e(135 -135) = 63.32917 eV 1 --> A + e(136 -136) = 63.94356 eV 1 --> A + e(137 -137) = 64.01803 eV 1 --> A + e(138 -138) = 64.81456 eV 1 --> A + e(139 -139) = 65.41803 eV 1 --> A + e(140 -140) = 65.44777 eV 1 --> A + e(141 -141) = 65.54629 eV 1 --> A + e(142 -142) = 66.83373 eV 1 --> A + e(143 -143) = 67.19430 eV 1 --> A + e(144 -144) = 67.37228 eV 1 --> A + e(145 -145) = 67.49394 eV 1 --> A + e(146 -146) = 67.53995 eV 1 --> A + e(147 -147) = 67.54375 eV 1 --> A + e(148 -148) = 68.11225 eV 1 --> A + e(149 -149) = 68.23060 eV 1 --> A + e(150 -150) = 68.43341 eV 1 --> A + e(151 -151) = 68.61024 eV 1 --> A + e(152 -152) = 69.02814 eV 1 --> A + e(153 -153) = 69.16577 eV 1 --> A + e(154 -154) = 70.36577 eV 1 --> A + e(155 -155) = 70.75466 eV 1 --> A + e(156 -156) = 70.86233 eV 1 --> A + e(157 -157) = 71.10989 eV 1 --> A + e(158 -158) = 71.23331 eV 1 --> A + e(159 -159) = 71.57304 eV 1 --> A + e(160 -160) = 71.66424 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33333, 0.39583, 0.02083 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.67151 eV 1 --> A + e( 2 - 2) = -5.66855 eV 1 --> A + e( 3 - 3) = -5.29490 eV 1 --> A + e( 4 - 4) = -3.83511 eV 1 --> A + e( 5 - 5) = -2.78129 eV 1 --> A + e( 6 - 6) = -1.20985 eV 1 --> A + e( 7 - 7) = -0.40294 eV 1 --> A + e( 8 - 8) = -0.26453 eV 1 --> A + e( 9 - 9) = 1.92802 eV 1 --> A + e( 10 - 10) = 2.05847 eV 1 --> A + e( 11 - 11) = 2.73351 eV 1 --> A + e( 12 - 12) = 4.16439 eV 1 --> A + e( 13 - 13) = 4.27573 eV 1 --> A + e( 14 - 14) = 4.96786 eV 1 --> A + e( 15 - 15) = 5.07662 eV 1 --> A + e( 16 - 16) = 5.14188 eV 1 --> A + e( 17 - 17) = 5.60781 eV 1 --> A + e( 18 - 18) = 6.47477 eV 1 --> A + e( 19 - 19) = 6.64349 eV 1 --> A + e( 20 - 20) = 6.99555 eV 1 --> A + e( 21 - 21) = 7.03082 eV 1 --> A + e( 22 - 22) = 7.03639 eV 1 --> A + e( 23 - 23) = 7.10677 eV 1 --> A + e( 24 - 24) = 8.08144 eV 1 --> A + e( 25 - 25) = 8.73861 eV 1 --> A + e( 26 - 26) = 8.89908 eV 1 --> A + e( 27 - 27) = 9.02413 eV 1 --> A + e( 28 - 28) = 9.38842 eV 1 --> A + e( 29 - 29) = 9.41046 eV 1 --> A + e( 30 - 30) = 9.77249 eV 1 --> A + e( 31 - 31) = 10.29156 eV 1 --> A + e( 32 - 32) = 11.65449 eV 1 --> A + e( 33 - 33) = 19.06149 eV 1 --> A + e( 34 - 34) = 19.17516 eV 1 --> A + e( 35 - 35) = 20.19812 eV 1 --> A + e( 36 - 36) = 21.15981 eV 1 --> A + e( 37 - 37) = 21.27220 eV 1 --> A + e( 38 - 38) = 22.17809 eV 1 --> A + e( 39 - 39) = 22.18689 eV 1 --> A + e( 40 - 40) = 22.20735 eV 1 --> A + e( 41 - 41) = 22.54181 eV 1 --> A + e( 42 - 42) = 22.81575 eV 1 --> A + e( 43 - 43) = 23.27063 eV 1 --> A + e( 44 - 44) = 23.47267 eV 1 --> A + e( 45 - 45) = 23.66629 eV 1 --> A + e( 46 - 46) = 23.99144 eV 1 --> A + e( 47 - 47) = 24.07895 eV 1 --> A + e( 48 - 48) = 24.37670 eV 1 --> A + e( 49 - 49) = 24.40716 eV 1 --> A + e( 50 - 50) = 24.54710 eV 1 --> A + e( 51 - 51) = 25.02230 eV 1 --> A + e( 52 - 52) = 25.04376 eV 1 --> A + e( 53 - 53) = 25.12812 eV 1 --> A + e( 54 - 54) = 25.50679 eV 1 --> A + e( 55 - 55) = 25.66522 eV 1 --> A + e( 56 - 56) = 26.42086 eV 1 --> A + e( 57 - 57) = 26.69669 eV 1 --> A + e( 58 - 58) = 26.93390 eV 1 --> A + e( 59 - 59) = 26.93951 eV 1 --> A + e( 60 - 60) = 27.09168 eV 1 --> A + e( 61 - 61) = 27.54864 eV 1 --> A + e( 62 - 62) = 27.58925 eV 1 --> A + e( 63 - 63) = 27.64528 eV 1 --> A + e( 64 - 64) = 28.05255 eV 1 --> A + e( 65 - 65) = 30.33715 eV 1 --> A + e( 66 - 66) = 32.02828 eV 1 --> A + e( 67 - 67) = 32.12625 eV 1 --> A + e( 68 - 68) = 33.16909 eV 1 --> A + e( 69 - 69) = 33.64647 eV 1 --> A + e( 70 - 70) = 34.00752 eV 1 --> A + e( 71 - 71) = 34.24827 eV 1 --> A + e( 72 - 72) = 34.30134 eV 1 --> A + e( 73 - 73) = 34.54144 eV 1 --> A + e( 74 - 74) = 35.05718 eV 1 --> A + e( 75 - 75) = 35.11951 eV 1 --> A + e( 76 - 76) = 35.32919 eV 1 --> A + e( 77 - 77) = 35.63474 eV 1 --> A + e( 78 - 78) = 36.51591 eV 1 --> A + e( 79 - 79) = 36.57982 eV 1 --> A + e( 80 - 80) = 36.59172 eV 1 --> A + e( 81 - 81) = 37.23181 eV 1 --> A + e( 82 - 82) = 38.45991 eV 1 --> A + e( 83 - 83) = 39.71189 eV 1 --> A + e( 84 - 84) = 39.87284 eV 1 --> A + e( 85 - 85) = 40.41839 eV 1 --> A + e( 86 - 86) = 41.05744 eV 1 --> A + e( 87 - 87) = 41.07006 eV 1 --> A + e( 88 - 88) = 41.22777 eV 1 --> A + e( 89 - 89) = 43.12158 eV 1 --> A + e( 90 - 90) = 43.75548 eV 1 --> A + e( 91 - 91) = 45.14895 eV 1 --> A + e( 92 - 92) = 45.26276 eV 1 --> A + e( 93 - 93) = 45.45267 eV 1 --> A + e( 94 - 94) = 46.43365 eV 1 --> A + e( 95 - 95) = 46.76006 eV 1 --> A + e( 96 - 96) = 46.81431 eV 1 --> A + e( 97 - 97) = 46.91861 eV 1 --> A + e( 98 - 98) = 49.21444 eV 1 --> A + e( 99 - 99) = 49.26085 eV 1 --> A + e(100 -100) = 49.79111 eV 1 --> A + e(101 -101) = 50.69729 eV 1 --> A + e(102 -102) = 52.70675 eV 1 --> A + e(103 -103) = 52.78535 eV 1 --> A + e(104 -104) = 53.12269 eV 1 --> A + e(105 -105) = 53.47244 eV 1 --> A + e(106 -106) = 53.55519 eV 1 --> A + e(107 -107) = 53.56980 eV 1 --> A + e(108 -108) = 53.70785 eV 1 --> A + e(109 -109) = 53.81176 eV 1 --> A + e(110 -110) = 53.85872 eV 1 --> A + e(111 -111) = 54.14571 eV 1 --> A + e(112 -112) = 54.44331 eV 1 --> A + e(113 -113) = 54.57042 eV 1 --> A + e(114 -114) = 55.28370 eV 1 --> A + e(115 -115) = 55.29338 eV 1 --> A + e(116 -116) = 55.30139 eV 1 --> A + e(117 -117) = 55.45387 eV 1 --> A + e(118 -118) = 55.60065 eV 1 --> A + e(119 -119) = 56.26607 eV 1 --> A + e(120 -120) = 57.65692 eV 1 --> A + e(121 -121) = 57.76152 eV 1 --> A + e(122 -122) = 57.78364 eV 1 --> A + e(123 -123) = 57.91315 eV 1 --> A + e(124 -124) = 58.00919 eV 1 --> A + e(125 -125) = 58.09950 eV 1 --> A + e(126 -126) = 58.39563 eV 1 --> A + e(127 -127) = 58.43455 eV 1 --> A + e(128 -128) = 58.46117 eV 1 --> A + e(129 -129) = 59.23289 eV 1 --> A + e(130 -130) = 60.40503 eV 1 --> A + e(131 -131) = 60.50649 eV 1 --> A + e(132 -132) = 61.67689 eV 1 --> A + e(133 -133) = 61.83316 eV 1 --> A + e(134 -134) = 63.40666 eV 1 --> A + e(135 -135) = 63.48616 eV 1 --> A + e(136 -136) = 63.86444 eV 1 --> A + e(137 -137) = 63.97945 eV 1 --> A + e(138 -138) = 65.09805 eV 1 --> A + e(139 -139) = 65.49762 eV 1 --> A + e(140 -140) = 65.64713 eV 1 --> A + e(141 -141) = 65.69168 eV 1 --> A + e(142 -142) = 66.75160 eV 1 --> A + e(143 -143) = 67.05041 eV 1 --> A + e(144 -144) = 67.28824 eV 1 --> A + e(145 -145) = 67.43787 eV 1 --> A + e(146 -146) = 67.49691 eV 1 --> A + e(147 -147) = 67.56044 eV 1 --> A + e(148 -148) = 68.00273 eV 1 --> A + e(149 -149) = 68.16952 eV 1 --> A + e(150 -150) = 68.59849 eV 1 --> A + e(151 -151) = 68.71705 eV 1 --> A + e(152 -152) = 68.97307 eV 1 --> A + e(153 -153) = 69.18292 eV 1 --> A + e(154 -154) = 70.05146 eV 1 --> A + e(155 -155) = 70.62361 eV 1 --> A + e(156 -156) = 70.84141 eV 1 --> A + e(157 -157) = 71.21604 eV 1 --> A + e(158 -158) = 71.35095 eV 1 --> A + e(159 -159) = 71.43759 eV 1 --> A + e(160 -160) = 71.63608 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32500, 0.40000, 0.02500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.68916 eV 1 --> A + e( 2 - 2) = -5.68648 eV 1 --> A + e( 3 - 3) = -5.23834 eV 1 --> A + e( 4 - 4) = -3.92371 eV 1 --> A + e( 5 - 5) = -2.66013 eV 1 --> A + e( 6 - 6) = -1.16575 eV 1 --> A + e( 7 - 7) = -0.49656 eV 1 --> A + e( 8 - 8) = -0.30493 eV 1 --> A + e( 9 - 9) = 1.94433 eV 1 --> A + e( 10 - 10) = 2.12472 eV 1 --> A + e( 11 - 11) = 2.68796 eV 1 --> A + e( 12 - 12) = 4.04919 eV 1 --> A + e( 13 - 13) = 4.29233 eV 1 --> A + e( 14 - 14) = 4.94323 eV 1 --> A + e( 15 - 15) = 5.09486 eV 1 --> A + e( 16 - 16) = 5.22098 eV 1 --> A + e( 17 - 17) = 5.55792 eV 1 --> A + e( 18 - 18) = 6.56393 eV 1 --> A + e( 19 - 19) = 6.59582 eV 1 --> A + e( 20 - 20) = 7.00695 eV 1 --> A + e( 21 - 21) = 7.03437 eV 1 --> A + e( 22 - 22) = 7.09102 eV 1 --> A + e( 23 - 23) = 7.19414 eV 1 --> A + e( 24 - 24) = 8.14902 eV 1 --> A + e( 25 - 25) = 8.63976 eV 1 --> A + e( 26 - 26) = 8.84229 eV 1 --> A + e( 27 - 27) = 8.91106 eV 1 --> A + e( 28 - 28) = 9.34989 eV 1 --> A + e( 29 - 29) = 9.44371 eV 1 --> A + e( 30 - 30) = 9.77466 eV 1 --> A + e( 31 - 31) = 10.39431 eV 1 --> A + e( 32 - 32) = 11.63651 eV 1 --> A + e( 33 - 33) = 19.11513 eV 1 --> A + e( 34 - 34) = 19.25065 eV 1 --> A + e( 35 - 35) = 20.23158 eV 1 --> A + e( 36 - 36) = 21.01992 eV 1 --> A + e( 37 - 37) = 21.17668 eV 1 --> A + e( 38 - 38) = 22.04698 eV 1 --> A + e( 39 - 39) = 22.23103 eV 1 --> A + e( 40 - 40) = 22.26416 eV 1 --> A + e( 41 - 41) = 22.52971 eV 1 --> A + e( 42 - 42) = 22.82154 eV 1 --> A + e( 43 - 43) = 23.35296 eV 1 --> A + e( 44 - 44) = 23.49947 eV 1 --> A + e( 45 - 45) = 23.62832 eV 1 --> A + e( 46 - 46) = 23.87670 eV 1 --> A + e( 47 - 47) = 24.17958 eV 1 --> A + e( 48 - 48) = 24.33475 eV 1 --> A + e( 49 - 49) = 24.38470 eV 1 --> A + e( 50 - 50) = 24.53833 eV 1 --> A + e( 51 - 51) = 25.06397 eV 1 --> A + e( 52 - 52) = 25.10856 eV 1 --> A + e( 53 - 53) = 25.14634 eV 1 --> A + e( 54 - 54) = 25.51865 eV 1 --> A + e( 55 - 55) = 25.64642 eV 1 --> A + e( 56 - 56) = 26.34155 eV 1 --> A + e( 57 - 57) = 26.61924 eV 1 --> A + e( 58 - 58) = 26.88417 eV 1 --> A + e( 59 - 59) = 26.96835 eV 1 --> A + e( 60 - 60) = 27.12525 eV 1 --> A + e( 61 - 61) = 27.56738 eV 1 --> A + e( 62 - 62) = 27.66759 eV 1 --> A + e( 63 - 63) = 27.74524 eV 1 --> A + e( 64 - 64) = 28.01473 eV 1 --> A + e( 65 - 65) = 30.39208 eV 1 --> A + e( 66 - 66) = 31.95606 eV 1 --> A + e( 67 - 67) = 32.10049 eV 1 --> A + e( 68 - 68) = 33.06071 eV 1 --> A + e( 69 - 69) = 33.67429 eV 1 --> A + e( 70 - 70) = 34.00130 eV 1 --> A + e( 71 - 71) = 34.28985 eV 1 --> A + e( 72 - 72) = 34.40370 eV 1 --> A + e( 73 - 73) = 34.55691 eV 1 --> A + e( 74 - 74) = 35.02327 eV 1 --> A + e( 75 - 75) = 35.08300 eV 1 --> A + e( 76 - 76) = 35.32724 eV 1 --> A + e( 77 - 77) = 35.70949 eV 1 --> A + e( 78 - 78) = 36.51467 eV 1 --> A + e( 79 - 79) = 36.60570 eV 1 --> A + e( 80 - 80) = 36.63475 eV 1 --> A + e( 81 - 81) = 37.28239 eV 1 --> A + e( 82 - 82) = 38.51248 eV 1 --> A + e( 83 - 83) = 39.75111 eV 1 --> A + e( 84 - 84) = 39.93749 eV 1 --> A + e( 85 - 85) = 40.20647 eV 1 --> A + e( 86 - 86) = 40.92696 eV 1 --> A + e( 87 - 87) = 40.99158 eV 1 --> A + e( 88 - 88) = 41.16555 eV 1 --> A + e( 89 - 89) = 43.16444 eV 1 --> A + e( 90 - 90) = 43.91414 eV 1 --> A + e( 91 - 91) = 45.17970 eV 1 --> A + e( 92 - 92) = 45.29387 eV 1 --> A + e( 93 - 93) = 45.33577 eV 1 --> A + e( 94 - 94) = 46.36537 eV 1 --> A + e( 95 - 95) = 46.72321 eV 1 --> A + e( 96 - 96) = 46.88189 eV 1 --> A + e( 97 - 97) = 46.92674 eV 1 --> A + e( 98 - 98) = 49.14800 eV 1 --> A + e( 99 - 99) = 49.16548 eV 1 --> A + e(100 -100) = 49.79035 eV 1 --> A + e(101 -101) = 50.88485 eV 1 --> A + e(102 -102) = 52.71139 eV 1 --> A + e(103 -103) = 52.77821 eV 1 --> A + e(104 -104) = 53.28280 eV 1 --> A + e(105 -105) = 53.42584 eV 1 --> A + e(106 -106) = 53.52060 eV 1 --> A + e(107 -107) = 53.62624 eV 1 --> A + e(108 -108) = 53.75515 eV 1 --> A + e(109 -109) = 53.77545 eV 1 --> A + e(110 -110) = 53.86623 eV 1 --> A + e(111 -111) = 54.13903 eV 1 --> A + e(112 -112) = 54.44549 eV 1 --> A + e(113 -113) = 54.55747 eV 1 --> A + e(114 -114) = 55.20015 eV 1 --> A + e(115 -115) = 55.22642 eV 1 --> A + e(116 -116) = 55.43922 eV 1 --> A + e(117 -117) = 55.53152 eV 1 --> A + e(118 -118) = 55.65142 eV 1 --> A + e(119 -119) = 56.25264 eV 1 --> A + e(120 -120) = 57.48849 eV 1 --> A + e(121 -121) = 57.77732 eV 1 --> A + e(122 -122) = 57.79605 eV 1 --> A + e(123 -123) = 57.81587 eV 1 --> A + e(124 -124) = 58.07966 eV 1 --> A + e(125 -125) = 58.11508 eV 1 --> A + e(126 -126) = 58.35907 eV 1 --> A + e(127 -127) = 58.39899 eV 1 --> A + e(128 -128) = 58.42916 eV 1 --> A + e(129 -129) = 59.34393 eV 1 --> A + e(130 -130) = 60.35593 eV 1 --> A + e(131 -131) = 60.49874 eV 1 --> A + e(132 -132) = 61.28058 eV 1 --> A + e(133 -133) = 61.84719 eV 1 --> A + e(134 -134) = 63.55133 eV 1 --> A + e(135 -135) = 63.66417 eV 1 --> A + e(136 -136) = 63.71377 eV 1 --> A + e(137 -137) = 64.03151 eV 1 --> A + e(138 -138) = 65.37179 eV 1 --> A + e(139 -139) = 65.58056 eV 1 --> A + e(140 -140) = 65.84671 eV 1 --> A + e(141 -141) = 65.84914 eV 1 --> A + e(142 -142) = 66.66163 eV 1 --> A + e(143 -143) = 66.89792 eV 1 --> A + e(144 -144) = 67.20186 eV 1 --> A + e(145 -145) = 67.38837 eV 1 --> A + e(146 -146) = 67.45540 eV 1 --> A + e(147 -147) = 67.58392 eV 1 --> A + e(148 -148) = 67.88254 eV 1 --> A + e(149 -149) = 68.10353 eV 1 --> A + e(150 -150) = 68.76311 eV 1 --> A + e(151 -151) = 68.83117 eV 1 --> A + e(152 -152) = 68.89746 eV 1 --> A + e(153 -153) = 69.17572 eV 1 --> A + e(154 -154) = 69.76209 eV 1 --> A + e(155 -155) = 70.48102 eV 1 --> A + e(156 -156) = 70.81035 eV 1 --> A + e(157 -157) = 71.29331 eV 1 --> A + e(158 -158) = 71.33200 eV 1 --> A + e(159 -159) = 71.48033 eV 1 --> A + e(160 -160) = 71.58842 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31667, 0.40417, 0.02917 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.70494 eV 1 --> A + e( 2 - 2) = -5.70254 eV 1 --> A + e( 3 - 3) = -5.17987 eV 1 --> A + e( 4 - 4) = -4.01078 eV 1 --> A + e( 5 - 5) = -2.53805 eV 1 --> A + e( 6 - 6) = -1.12059 eV 1 --> A + e( 7 - 7) = -0.59761 eV 1 --> A + e( 8 - 8) = -0.34752 eV 1 --> A + e( 9 - 9) = 1.96488 eV 1 --> A + e( 10 - 10) = 2.19995 eV 1 --> A + e( 11 - 11) = 2.64047 eV 1 --> A + e( 12 - 12) = 3.93296 eV 1 --> A + e( 13 - 13) = 4.31368 eV 1 --> A + e( 14 - 14) = 4.91341 eV 1 --> A + e( 15 - 15) = 5.11257 eV 1 --> A + e( 16 - 16) = 5.29800 eV 1 --> A + e( 17 - 17) = 5.51260 eV 1 --> A + e( 18 - 18) = 6.48567 eV 1 --> A + e( 19 - 19) = 6.72014 eV 1 --> A + e( 20 - 20) = 7.01522 eV 1 --> A + e( 21 - 21) = 7.03250 eV 1 --> A + e( 22 - 22) = 7.15555 eV 1 --> A + e( 23 - 23) = 7.28708 eV 1 --> A + e( 24 - 24) = 8.21936 eV 1 --> A + e( 25 - 25) = 8.54137 eV 1 --> A + e( 26 - 26) = 8.77962 eV 1 --> A + e( 27 - 27) = 8.79385 eV 1 --> A + e( 28 - 28) = 9.30563 eV 1 --> A + e( 29 - 29) = 9.47618 eV 1 --> A + e( 30 - 30) = 9.77578 eV 1 --> A + e( 31 - 31) = 10.49532 eV 1 --> A + e( 32 - 32) = 11.61135 eV 1 --> A + e( 33 - 33) = 19.17580 eV 1 --> A + e( 34 - 34) = 19.33204 eV 1 --> A + e( 35 - 35) = 20.27425 eV 1 --> A + e( 36 - 36) = 20.88188 eV 1 --> A + e( 37 - 37) = 21.07401 eV 1 --> A + e( 38 - 38) = 21.91295 eV 1 --> A + e( 39 - 39) = 22.28205 eV 1 --> A + e( 40 - 40) = 22.31488 eV 1 --> A + e( 41 - 41) = 22.51918 eV 1 --> A + e( 42 - 42) = 22.83363 eV 1 --> A + e( 43 - 43) = 23.43361 eV 1 --> A + e( 44 - 44) = 23.53233 eV 1 --> A + e( 45 - 45) = 23.58725 eV 1 --> A + e( 46 - 46) = 23.76138 eV 1 --> A + e( 47 - 47) = 24.28478 eV 1 --> A + e( 48 - 48) = 24.29141 eV 1 --> A + e( 49 - 49) = 24.35903 eV 1 --> A + e( 50 - 50) = 24.53457 eV 1 --> A + e( 51 - 51) = 25.00320 eV 1 --> A + e( 52 - 52) = 25.19591 eV 1 --> A + e( 53 - 53) = 25.25068 eV 1 --> A + e( 54 - 54) = 25.53416 eV 1 --> A + e( 55 - 55) = 25.61914 eV 1 --> A + e( 56 - 56) = 26.26597 eV 1 --> A + e( 57 - 57) = 26.54084 eV 1 --> A + e( 58 - 58) = 26.82055 eV 1 --> A + e( 59 - 59) = 27.00358 eV 1 --> A + e( 60 - 60) = 27.16085 eV 1 --> A + e( 61 - 61) = 27.54342 eV 1 --> A + e( 62 - 62) = 27.77863 eV 1 --> A + e( 63 - 63) = 27.83837 eV 1 --> A + e( 64 - 64) = 27.96902 eV 1 --> A + e( 65 - 65) = 30.45679 eV 1 --> A + e( 66 - 66) = 31.87943 eV 1 --> A + e( 67 - 67) = 32.08054 eV 1 --> A + e( 68 - 68) = 32.95346 eV 1 --> A + e( 69 - 69) = 33.70387 eV 1 --> A + e( 70 - 70) = 33.99498 eV 1 --> A + e( 71 - 71) = 34.33164 eV 1 --> A + e( 72 - 72) = 34.49782 eV 1 --> A + e( 73 - 73) = 34.57415 eV 1 --> A + e( 74 - 74) = 34.99201 eV 1 --> A + e( 75 - 75) = 35.04639 eV 1 --> A + e( 76 - 76) = 35.32222 eV 1 --> A + e( 77 - 77) = 35.78330 eV 1 --> A + e( 78 - 78) = 36.51033 eV 1 --> A + e( 79 - 79) = 36.63127 eV 1 --> A + e( 80 - 80) = 36.67299 eV 1 --> A + e( 81 - 81) = 37.34678 eV 1 --> A + e( 82 - 82) = 38.57707 eV 1 --> A + e( 83 - 83) = 39.79308 eV 1 --> A + e( 84 - 84) = 39.98935 eV 1 --> A + e( 85 - 85) = 40.00232 eV 1 --> A + e( 86 - 86) = 40.78595 eV 1 --> A + e( 87 - 87) = 40.90799 eV 1 --> A + e( 88 - 88) = 41.10046 eV 1 --> A + e( 89 - 89) = 43.22271 eV 1 --> A + e( 90 - 90) = 44.08460 eV 1 --> A + e( 91 - 91) = 45.13795 eV 1 --> A + e( 92 - 92) = 45.21752 eV 1 --> A + e( 93 - 93) = 45.41862 eV 1 --> A + e( 94 - 94) = 46.29475 eV 1 --> A + e( 95 - 95) = 46.66585 eV 1 --> A + e( 96 - 96) = 46.83676 eV 1 --> A + e( 97 - 97) = 47.04180 eV 1 --> A + e( 98 - 98) = 49.05877 eV 1 --> A + e( 99 - 99) = 49.10202 eV 1 --> A + e(100 -100) = 49.77355 eV 1 --> A + e(101 -101) = 51.07213 eV 1 --> A + e(102 -102) = 52.64812 eV 1 --> A + e(103 -103) = 52.85190 eV 1 --> A + e(104 -104) = 53.28946 eV 1 --> A + e(105 -105) = 53.44190 eV 1 --> A + e(106 -106) = 53.53528 eV 1 --> A + e(107 -107) = 53.58498 eV 1 --> A + e(108 -108) = 53.73826 eV 1 --> A + e(109 -109) = 53.87081 eV 1 --> A + e(110 -110) = 53.94004 eV 1 --> A + e(111 -111) = 54.13814 eV 1 --> A + e(112 -112) = 54.45041 eV 1 --> A + e(113 -113) = 54.54800 eV 1 --> A + e(114 -114) = 55.11227 eV 1 --> A + e(115 -115) = 55.15021 eV 1 --> A + e(116 -116) = 55.58630 eV 1 --> A + e(117 -117) = 55.64284 eV 1 --> A + e(118 -118) = 55.70115 eV 1 --> A + e(119 -119) = 56.23235 eV 1 --> A + e(120 -120) = 57.28011 eV 1 --> A + e(121 -121) = 57.71134 eV 1 --> A + e(122 -122) = 57.80278 eV 1 --> A + e(123 -123) = 57.83146 eV 1 --> A + e(124 -124) = 58.06425 eV 1 --> A + e(125 -125) = 58.22965 eV 1 --> A + e(126 -126) = 58.32248 eV 1 --> A + e(127 -127) = 58.36290 eV 1 --> A + e(128 -128) = 58.39761 eV 1 --> A + e(129 -129) = 59.44926 eV 1 --> A + e(130 -130) = 60.29102 eV 1 --> A + e(131 -131) = 60.48170 eV 1 --> A + e(132 -132) = 60.88420 eV 1 --> A + e(133 -133) = 61.87768 eV 1 --> A + e(134 -134) = 63.56613 eV 1 --> A + e(135 -135) = 63.70856 eV 1 --> A + e(136 -136) = 63.86115 eV 1 --> A + e(137 -137) = 64.09882 eV 1 --> A + e(138 -138) = 65.63434 eV 1 --> A + e(139 -139) = 65.66606 eV 1 --> A + e(140 -140) = 66.01530 eV 1 --> A + e(141 -141) = 66.04646 eV 1 --> A + e(142 -142) = 66.56461 eV 1 --> A + e(143 -143) = 66.74166 eV 1 --> A + e(144 -144) = 67.11218 eV 1 --> A + e(145 -145) = 67.34572 eV 1 --> A + e(146 -146) = 67.41596 eV 1 --> A + e(147 -147) = 67.61528 eV 1 --> A + e(148 -148) = 67.75447 eV 1 --> A + e(149 -149) = 68.03489 eV 1 --> A + e(150 -150) = 68.80300 eV 1 --> A + e(151 -151) = 68.92640 eV 1 --> A + e(152 -152) = 68.94987 eV 1 --> A + e(153 -153) = 69.08748 eV 1 --> A + e(154 -154) = 69.56418 eV 1 --> A + e(155 -155) = 70.32556 eV 1 --> A + e(156 -156) = 70.76905 eV 1 --> A + e(157 -157) = 71.14389 eV 1 --> A + e(158 -158) = 71.45698 eV 1 --> A + e(159 -159) = 71.52012 eV 1 --> A + e(160 -160) = 71.62014 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30833, 0.40833, 0.03333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.71878 eV 1 --> A + e( 2 - 2) = -5.71674 eV 1 --> A + e( 3 - 3) = -5.11973 eV 1 --> A + e( 4 - 4) = -4.09630 eV 1 --> A + e( 5 - 5) = -2.41512 eV 1 --> A + e( 6 - 6) = -1.07449 eV 1 --> A + e( 7 - 7) = -0.70468 eV 1 --> A + e( 8 - 8) = -0.39210 eV 1 --> A + e( 9 - 9) = 1.98934 eV 1 --> A + e( 10 - 10) = 2.28275 eV 1 --> A + e( 11 - 11) = 2.59161 eV 1 --> A + e( 12 - 12) = 3.81522 eV 1 --> A + e( 13 - 13) = 4.33896 eV 1 --> A + e( 14 - 14) = 4.87943 eV 1 --> A + e( 15 - 15) = 5.12998 eV 1 --> A + e( 16 - 16) = 5.37345 eV 1 --> A + e( 17 - 17) = 5.47106 eV 1 --> A + e( 18 - 18) = 6.40765 eV 1 --> A + e( 19 - 19) = 6.84721 eV 1 --> A + e( 20 - 20) = 7.02088 eV 1 --> A + e( 21 - 21) = 7.03081 eV 1 --> A + e( 22 - 22) = 7.22382 eV 1 --> A + e( 23 - 23) = 7.38439 eV 1 --> A + e( 24 - 24) = 8.29134 eV 1 --> A + e( 25 - 25) = 8.44358 eV 1 --> A + e( 26 - 26) = 8.67216 eV 1 --> A + e( 27 - 27) = 8.71100 eV 1 --> A + e( 28 - 28) = 9.25592 eV 1 --> A + e( 29 - 29) = 9.50781 eV 1 --> A + e( 30 - 30) = 9.77409 eV 1 --> A + e( 31 - 31) = 10.59338 eV 1 --> A + e( 32 - 32) = 11.57865 eV 1 --> A + e( 33 - 33) = 19.24297 eV 1 --> A + e( 34 - 34) = 19.41890 eV 1 --> A + e( 35 - 35) = 20.32587 eV 1 --> A + e( 36 - 36) = 20.74560 eV 1 --> A + e( 37 - 37) = 20.96628 eV 1 --> A + e( 38 - 38) = 21.77788 eV 1 --> A + e( 39 - 39) = 22.33901 eV 1 --> A + e( 40 - 40) = 22.35820 eV 1 --> A + e( 41 - 41) = 22.51010 eV 1 --> A + e( 42 - 42) = 22.85328 eV 1 --> A + e( 43 - 43) = 23.51276 eV 1 --> A + e( 44 - 44) = 23.54315 eV 1 --> A + e( 45 - 45) = 23.56905 eV 1 --> A + e( 46 - 46) = 23.64661 eV 1 --> A + e( 47 - 47) = 24.24562 eV 1 --> A + e( 48 - 48) = 24.32891 eV 1 --> A + e( 49 - 49) = 24.39234 eV 1 --> A + e( 50 - 50) = 24.53302 eV 1 --> A + e( 51 - 51) = 24.94597 eV 1 --> A + e( 52 - 52) = 25.28151 eV 1 --> A + e( 53 - 53) = 25.35627 eV 1 --> A + e( 54 - 54) = 25.55284 eV 1 --> A + e( 55 - 55) = 25.58232 eV 1 --> A + e( 56 - 56) = 26.19257 eV 1 --> A + e( 57 - 57) = 26.46111 eV 1 --> A + e( 58 - 58) = 26.74939 eV 1 --> A + e( 59 - 59) = 27.03942 eV 1 --> A + e( 60 - 60) = 27.19946 eV 1 --> A + e( 61 - 61) = 27.51730 eV 1 --> A + e( 62 - 62) = 27.88001 eV 1 --> A + e( 63 - 63) = 27.91949 eV 1 --> A + e( 64 - 64) = 27.92384 eV 1 --> A + e( 65 - 65) = 30.52981 eV 1 --> A + e( 66 - 66) = 31.79890 eV 1 --> A + e( 67 - 67) = 32.06746 eV 1 --> A + e( 68 - 68) = 32.84724 eV 1 --> A + e( 69 - 69) = 33.73418 eV 1 --> A + e( 70 - 70) = 33.98831 eV 1 --> A + e( 71 - 71) = 34.37263 eV 1 --> A + e( 72 - 72) = 34.58184 eV 1 --> A + e( 73 - 73) = 34.59323 eV 1 --> A + e( 74 - 74) = 34.96488 eV 1 --> A + e( 75 - 75) = 35.00983 eV 1 --> A + e( 76 - 76) = 35.31274 eV 1 --> A + e( 77 - 77) = 35.85535 eV 1 --> A + e( 78 - 78) = 36.49908 eV 1 --> A + e( 79 - 79) = 36.65670 eV 1 --> A + e( 80 - 80) = 36.70664 eV 1 --> A + e( 81 - 81) = 37.42512 eV 1 --> A + e( 82 - 82) = 38.65527 eV 1 --> A + e( 83 - 83) = 39.77028 eV 1 --> A + e( 84 - 84) = 39.83859 eV 1 --> A + e( 85 - 85) = 40.06729 eV 1 --> A + e( 86 - 86) = 40.63571 eV 1 --> A + e( 87 - 87) = 40.82138 eV 1 --> A + e( 88 - 88) = 41.03292 eV 1 --> A + e( 89 - 89) = 43.29356 eV 1 --> A + e( 90 - 90) = 44.26321 eV 1 --> A + e( 91 - 91) = 44.98506 eV 1 --> A + e( 92 - 92) = 45.26169 eV 1 --> A + e( 93 - 93) = 45.50923 eV 1 --> A + e( 94 - 94) = 46.22225 eV 1 --> A + e( 95 - 95) = 46.58724 eV 1 --> A + e( 96 - 96) = 46.78344 eV 1 --> A + e( 97 - 97) = 47.15932 eV 1 --> A + e( 98 - 98) = 48.94330 eV 1 --> A + e( 99 - 99) = 49.07666 eV 1 --> A + e(100 -100) = 49.74248 eV 1 --> A + e(101 -101) = 51.25850 eV 1 --> A + e(102 -102) = 52.59512 eV 1 --> A + e(103 -103) = 52.92674 eV 1 --> A + e(104 -104) = 53.16189 eV 1 --> A + e(105 -105) = 53.43489 eV 1 --> A + e(106 -106) = 53.54805 eV 1 --> A + e(107 -107) = 53.70016 eV 1 --> A + e(108 -108) = 53.71407 eV 1 --> A + e(109 -109) = 53.87228 eV 1 --> A + e(110 -110) = 54.09858 eV 1 --> A + e(111 -111) = 54.14289 eV 1 --> A + e(112 -112) = 54.45789 eV 1 --> A + e(113 -113) = 54.54146 eV 1 --> A + e(114 -114) = 55.02136 eV 1 --> A + e(115 -115) = 55.07395 eV 1 --> A + e(116 -116) = 55.73302 eV 1 --> A + e(117 -117) = 55.75007 eV 1 --> A + e(118 -118) = 55.79383 eV 1 --> A + e(119 -119) = 56.20409 eV 1 --> A + e(120 -120) = 57.06196 eV 1 --> A + e(121 -121) = 57.60030 eV 1 --> A + e(122 -122) = 57.83443 eV 1 --> A + e(123 -123) = 57.86675 eV 1 --> A + e(124 -124) = 58.05339 eV 1 --> A + e(125 -125) = 58.28696 eV 1 --> A + e(126 -126) = 58.32640 eV 1 --> A + e(127 -127) = 58.35229 eV 1 --> A + e(128 -128) = 58.36525 eV 1 --> A + e(129 -129) = 59.54910 eV 1 --> A + e(130 -130) = 60.21126 eV 1 --> A + e(131 -131) = 60.45638 eV 1 --> A + e(132 -132) = 60.48863 eV 1 --> A + e(133 -133) = 61.92266 eV 1 --> A + e(134 -134) = 63.42147 eV 1 --> A + e(135 -135) = 63.87528 eV 1 --> A + e(136 -136) = 64.07502 eV 1 --> A + e(137 -137) = 64.17960 eV 1 --> A + e(138 -138) = 65.75209 eV 1 --> A + e(139 -139) = 65.88347 eV 1 --> A + e(140 -140) = 66.18625 eV 1 --> A + e(141 -141) = 66.24534 eV 1 --> A + e(142 -142) = 66.45972 eV 1 --> A + e(143 -143) = 66.58605 eV 1 --> A + e(144 -144) = 67.01695 eV 1 --> A + e(145 -145) = 67.30911 eV 1 --> A + e(146 -146) = 67.37864 eV 1 --> A + e(147 -147) = 67.61924 eV 1 --> A + e(148 -148) = 67.65383 eV 1 --> A + e(149 -149) = 67.96725 eV 1 --> A + e(150 -150) = 68.69179 eV 1 --> A + e(151 -151) = 68.87322 eV 1 --> A + e(152 -152) = 69.07179 eV 1 --> A + e(153 -153) = 69.08747 eV 1 --> A + e(154 -154) = 69.50415 eV 1 --> A + e(155 -155) = 70.16286 eV 1 --> A + e(156 -156) = 70.71747 eV 1 --> A + e(157 -157) = 70.99198 eV 1 --> A + e(158 -158) = 71.43084 eV 1 --> A + e(159 -159) = 71.59037 eV 1 --> A + e(160 -160) = 71.76920 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.41250, 0.03750 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.73074 eV 1 --> A + e( 2 - 2) = -5.72899 eV 1 --> A + e( 3 - 3) = -5.05777 eV 1 --> A + e( 4 - 4) = -4.18023 eV 1 --> A + e( 5 - 5) = -2.29148 eV 1 --> A + e( 6 - 6) = -1.02740 eV 1 --> A + e( 7 - 7) = -0.81649 eV 1 --> A + e( 8 - 8) = -0.43816 eV 1 --> A + e( 9 - 9) = 2.01758 eV 1 --> A + e( 10 - 10) = 2.37180 eV 1 --> A + e( 11 - 11) = 2.54201 eV 1 --> A + e( 12 - 12) = 3.69678 eV 1 --> A + e( 13 - 13) = 4.36783 eV 1 --> A + e( 14 - 14) = 4.84234 eV 1 --> A + e( 15 - 15) = 5.14725 eV 1 --> A + e( 16 - 16) = 5.43304 eV 1 --> A + e( 17 - 17) = 5.44758 eV 1 --> A + e( 18 - 18) = 6.33059 eV 1 --> A + e( 19 - 19) = 6.97588 eV 1 --> A + e( 20 - 20) = 7.02490 eV 1 --> A + e( 21 - 21) = 7.02968 eV 1 --> A + e( 22 - 22) = 7.29590 eV 1 --> A + e( 23 - 23) = 7.48471 eV 1 --> A + e( 24 - 24) = 8.34650 eV 1 --> A + e( 25 - 25) = 8.36560 eV 1 --> A + e( 26 - 26) = 8.54943 eV 1 --> A + e( 27 - 27) = 8.63697 eV 1 --> A + e( 28 - 28) = 9.20250 eV 1 --> A + e( 29 - 29) = 9.53834 eV 1 --> A + e( 30 - 30) = 9.77010 eV 1 --> A + e( 31 - 31) = 10.68990 eV 1 --> A + e( 32 - 32) = 11.54091 eV 1 --> A + e( 33 - 33) = 19.31670 eV 1 --> A + e( 34 - 34) = 19.51168 eV 1 --> A + e( 35 - 35) = 20.38638 eV 1 --> A + e( 36 - 36) = 20.61207 eV 1 --> A + e( 37 - 37) = 20.85409 eV 1 --> A + e( 38 - 38) = 21.64389 eV 1 --> A + e( 39 - 39) = 22.39330 eV 1 --> A + e( 40 - 40) = 22.40341 eV 1 --> A + e( 41 - 41) = 22.50237 eV 1 --> A + e( 42 - 42) = 22.88094 eV 1 --> A + e( 43 - 43) = 23.49686 eV 1 --> A + e( 44 - 44) = 23.53329 eV 1 --> A + e( 45 - 45) = 23.58950 eV 1 --> A + e( 46 - 46) = 23.61153 eV 1 --> A + e( 47 - 47) = 24.20035 eV 1 --> A + e( 48 - 48) = 24.29439 eV 1 --> A + e( 49 - 49) = 24.50075 eV 1 --> A + e( 50 - 50) = 24.53602 eV 1 --> A + e( 51 - 51) = 24.89206 eV 1 --> A + e( 52 - 52) = 25.36908 eV 1 --> A + e( 53 - 53) = 25.46301 eV 1 --> A + e( 54 - 54) = 25.53707 eV 1 --> A + e( 55 - 55) = 25.57453 eV 1 --> A + e( 56 - 56) = 26.12250 eV 1 --> A + e( 57 - 57) = 26.37982 eV 1 --> A + e( 58 - 58) = 26.67155 eV 1 --> A + e( 59 - 59) = 27.07562 eV 1 --> A + e( 60 - 60) = 27.23940 eV 1 --> A + e( 61 - 61) = 27.49008 eV 1 --> A + e( 62 - 62) = 27.86628 eV 1 --> A + e( 63 - 63) = 27.97012 eV 1 --> A + e( 64 - 64) = 28.00002 eV 1 --> A + e( 65 - 65) = 30.60974 eV 1 --> A + e( 66 - 66) = 31.71475 eV 1 --> A + e( 67 - 67) = 32.06176 eV 1 --> A + e( 68 - 68) = 32.74336 eV 1 --> A + e( 69 - 69) = 33.76439 eV 1 --> A + e( 70 - 70) = 33.98107 eV 1 --> A + e( 71 - 71) = 34.41350 eV 1 --> A + e( 72 - 72) = 34.61421 eV 1 --> A + e( 73 - 73) = 34.65241 eV 1 --> A + e( 74 - 74) = 34.94512 eV 1 --> A + e( 75 - 75) = 34.97393 eV 1 --> A + e( 76 - 76) = 35.29957 eV 1 --> A + e( 77 - 77) = 35.92545 eV 1 --> A + e( 78 - 78) = 36.48291 eV 1 --> A + e( 79 - 79) = 36.68049 eV 1 --> A + e( 80 - 80) = 36.73476 eV 1 --> A + e( 81 - 81) = 37.51791 eV 1 --> A + e( 82 - 82) = 38.74753 eV 1 --> A + e( 83 - 83) = 39.55190 eV 1 --> A + e( 84 - 84) = 39.88665 eV 1 --> A + e( 85 - 85) = 40.13208 eV 1 --> A + e( 86 - 86) = 40.48016 eV 1 --> A + e( 87 - 87) = 40.73399 eV 1 --> A + e( 88 - 88) = 40.96349 eV 1 --> A + e( 89 - 89) = 43.37495 eV 1 --> A + e( 90 - 90) = 44.44778 eV 1 --> A + e( 91 - 91) = 44.83561 eV 1 --> A + e( 92 - 92) = 45.31170 eV 1 --> A + e( 93 - 93) = 45.60570 eV 1 --> A + e( 94 - 94) = 46.14838 eV 1 --> A + e( 95 - 95) = 46.48835 eV 1 --> A + e( 96 - 96) = 46.72253 eV 1 --> A + e( 97 - 97) = 47.27939 eV 1 --> A + e( 98 - 98) = 48.82192 eV 1 --> A + e( 99 - 99) = 49.07122 eV 1 --> A + e(100 -100) = 49.70099 eV 1 --> A + e(101 -101) = 51.44331 eV 1 --> A + e(102 -102) = 52.55410 eV 1 --> A + e(103 -103) = 53.00187 eV 1 --> A + e(104 -104) = 53.04413 eV 1 --> A + e(105 -105) = 53.32508 eV 1 --> A + e(106 -106) = 53.60413 eV 1 --> A + e(107 -107) = 53.66146 eV 1 --> A + e(108 -108) = 53.87116 eV 1 --> A + e(109 -109) = 53.90353 eV 1 --> A + e(110 -110) = 54.15485 eV 1 --> A + e(111 -111) = 54.22595 eV 1 --> A + e(112 -112) = 54.46895 eV 1 --> A + e(113 -113) = 54.53648 eV 1 --> A + e(114 -114) = 54.92843 eV 1 --> A + e(115 -115) = 54.99932 eV 1 --> A + e(116 -116) = 55.79868 eV 1 --> A + e(117 -117) = 55.87855 eV 1 --> A + e(118 -118) = 55.98829 eV 1 --> A + e(119 -119) = 56.16641 eV 1 --> A + e(120 -120) = 56.84402 eV 1 --> A + e(121 -121) = 57.48413 eV 1 --> A + e(122 -122) = 57.86679 eV 1 --> A + e(123 -123) = 57.90306 eV 1 --> A + e(124 -124) = 58.04666 eV 1 --> A + e(125 -125) = 58.25269 eV 1 --> A + e(126 -126) = 58.29171 eV 1 --> A + e(127 -127) = 58.33225 eV 1 --> A + e(128 -128) = 58.48223 eV 1 --> A + e(129 -129) = 59.64378 eV 1 --> A + e(130 -130) = 60.09460 eV 1 --> A + e(131 -131) = 60.11759 eV 1 --> A + e(132 -132) = 60.42368 eV 1 --> A + e(133 -133) = 61.98040 eV 1 --> A + e(134 -134) = 63.28054 eV 1 --> A + e(135 -135) = 64.04803 eV 1 --> A + e(136 -136) = 64.27230 eV 1 --> A + e(137 -137) = 64.30359 eV 1 --> A + e(138 -138) = 65.83387 eV 1 --> A + e(139 -139) = 66.11667 eV 1 --> A + e(140 -140) = 66.34778 eV 1 --> A + e(141 -141) = 66.35767 eV 1 --> A + e(142 -142) = 66.44034 eV 1 --> A + e(143 -143) = 66.44377 eV 1 --> A + e(144 -144) = 66.91296 eV 1 --> A + e(145 -145) = 67.27921 eV 1 --> A + e(146 -146) = 67.34449 eV 1 --> A + e(147 -147) = 67.47898 eV 1 --> A + e(148 -148) = 67.69135 eV 1 --> A + e(149 -149) = 67.91350 eV 1 --> A + e(150 -150) = 68.56583 eV 1 --> A + e(151 -151) = 68.60298 eV 1 --> A + e(152 -152) = 69.19560 eV 1 --> A + e(153 -153) = 69.24616 eV 1 --> A + e(154 -154) = 69.50383 eV 1 --> A + e(155 -155) = 70.01019 eV 1 --> A + e(156 -156) = 70.65668 eV 1 --> A + e(157 -157) = 70.83993 eV 1 --> A + e(158 -158) = 71.32179 eV 1 --> A + e(159 -159) = 71.73147 eV 1 --> A + e(160 -160) = 71.92461 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.29167, 0.41667, 0.04167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.74084 eV 1 --> A + e( 2 - 2) = -5.73938 eV 1 --> A + e( 3 - 3) = -4.99411 eV 1 --> A + e( 4 - 4) = -4.26257 eV 1 --> A + e( 5 - 5) = -2.16739 eV 1 --> A + e( 6 - 6) = -0.97961 eV 1 --> A + e( 7 - 7) = -0.93206 eV 1 --> A + e( 8 - 8) = -0.48553 eV 1 --> A + e( 9 - 9) = 2.04925 eV 1 --> A + e( 10 - 10) = 2.46650 eV 1 --> A + e( 11 - 11) = 2.49189 eV 1 --> A + e( 12 - 12) = 3.57821 eV 1 --> A + e( 13 - 13) = 4.39984 eV 1 --> A + e( 14 - 14) = 4.80289 eV 1 --> A + e( 15 - 15) = 5.16456 eV 1 --> A + e( 16 - 16) = 5.39829 eV 1 --> A + e( 17 - 17) = 5.52086 eV 1 --> A + e( 18 - 18) = 6.25427 eV 1 --> A + e( 19 - 19) = 7.02739 eV 1 --> A + e( 20 - 20) = 7.02887 eV 1 --> A + e( 21 - 21) = 7.10673 eV 1 --> A + e( 22 - 22) = 7.37105 eV 1 --> A + e( 23 - 23) = 7.58710 eV 1 --> A + e( 24 - 24) = 8.25027 eV 1 --> A + e( 25 - 25) = 8.42344 eV 1 --> A + e( 26 - 26) = 8.44052 eV 1 --> A + e( 27 - 27) = 8.55793 eV 1 --> A + e( 28 - 28) = 9.14531 eV 1 --> A + e( 29 - 29) = 9.56771 eV 1 --> A + e( 30 - 30) = 9.76335 eV 1 --> A + e( 31 - 31) = 10.78364 eV 1 --> A + e( 32 - 32) = 11.49716 eV 1 --> A + e( 33 - 33) = 19.39652 eV 1 --> A + e( 34 - 34) = 19.60883 eV 1 --> A + e( 35 - 35) = 20.45515 eV 1 --> A + e( 36 - 36) = 20.48147 eV 1 --> A + e( 37 - 37) = 20.73929 eV 1 --> A + e( 38 - 38) = 21.51188 eV 1 --> A + e( 39 - 39) = 22.42012 eV 1 --> A + e( 40 - 40) = 22.47330 eV 1 --> A + e( 41 - 41) = 22.49588 eV 1 --> A + e( 42 - 42) = 22.91673 eV 1 --> A + e( 43 - 43) = 23.42181 eV 1 --> A + e( 44 - 44) = 23.44752 eV 1 --> A + e( 45 - 45) = 23.65648 eV 1 --> A + e( 46 - 46) = 23.66420 eV 1 --> A + e( 47 - 47) = 24.15334 eV 1 --> A + e( 48 - 48) = 24.25534 eV 1 --> A + e( 49 - 49) = 24.54280 eV 1 --> A + e( 50 - 50) = 24.60872 eV 1 --> A + e( 51 - 51) = 24.84168 eV 1 --> A + e( 52 - 52) = 25.45517 eV 1 --> A + e( 53 - 53) = 25.48412 eV 1 --> A + e( 54 - 54) = 25.57071 eV 1 --> A + e( 55 - 55) = 25.60019 eV 1 --> A + e( 56 - 56) = 26.05656 eV 1 --> A + e( 57 - 57) = 26.29885 eV 1 --> A + e( 58 - 58) = 26.58775 eV 1 --> A + e( 59 - 59) = 27.11204 eV 1 --> A + e( 60 - 60) = 27.28162 eV 1 --> A + e( 61 - 61) = 27.46059 eV 1 --> A + e( 62 - 62) = 27.80942 eV 1 --> A + e( 63 - 63) = 28.04747 eV 1 --> A + e( 64 - 64) = 28.06762 eV 1 --> A + e( 65 - 65) = 30.69495 eV 1 --> A + e( 66 - 66) = 31.62749 eV 1 --> A + e( 67 - 67) = 32.06557 eV 1 --> A + e( 68 - 68) = 32.64210 eV 1 --> A + e( 69 - 69) = 33.79368 eV 1 --> A + e( 70 - 70) = 33.97352 eV 1 --> A + e( 71 - 71) = 34.45359 eV 1 --> A + e( 72 - 72) = 34.63640 eV 1 --> A + e( 73 - 73) = 34.70248 eV 1 --> A + e( 74 - 74) = 34.93867 eV 1 --> A + e( 75 - 75) = 34.93959 eV 1 --> A + e( 76 - 76) = 35.28188 eV 1 --> A + e( 77 - 77) = 35.99330 eV 1 --> A + e( 78 - 78) = 36.46172 eV 1 --> A + e( 79 - 79) = 36.70284 eV 1 --> A + e( 80 - 80) = 36.75606 eV 1 --> A + e( 81 - 81) = 37.62437 eV 1 --> A + e( 82 - 82) = 38.85108 eV 1 --> A + e( 83 - 83) = 39.33659 eV 1 --> A + e( 84 - 84) = 39.93803 eV 1 --> A + e( 85 - 85) = 40.19748 eV 1 --> A + e( 86 - 86) = 40.32040 eV 1 --> A + e( 87 - 87) = 40.64714 eV 1 --> A + e( 88 - 88) = 40.89332 eV 1 --> A + e( 89 - 89) = 43.46521 eV 1 --> A + e( 90 - 90) = 44.63614 eV 1 --> A + e( 91 - 91) = 44.68928 eV 1 --> A + e( 92 - 92) = 45.36681 eV 1 --> A + e( 93 - 93) = 45.70624 eV 1 --> A + e( 94 - 94) = 46.07311 eV 1 --> A + e( 95 - 95) = 46.37067 eV 1 --> A + e( 96 - 96) = 46.65432 eV 1 --> A + e( 97 - 97) = 47.40152 eV 1 --> A + e( 98 - 98) = 48.69605 eV 1 --> A + e( 99 - 99) = 49.08396 eV 1 --> A + e(100 -100) = 49.65018 eV 1 --> A + e(101 -101) = 51.62611 eV 1 --> A + e(102 -102) = 52.52534 eV 1 --> A + e(103 -103) = 52.93687 eV 1 --> A + e(104 -104) = 53.07574 eV 1 --> A + e(105 -105) = 53.20612 eV 1 --> A + e(106 -106) = 53.62184 eV 1 --> A + e(107 -107) = 53.64628 eV 1 --> A + e(108 -108) = 53.86630 eV 1 --> A + e(109 -109) = 54.11339 eV 1 --> A + e(110 -110) = 54.17471 eV 1 --> A + e(111 -111) = 54.32149 eV 1 --> A + e(112 -112) = 54.48439 eV 1 --> A + e(113 -113) = 54.53279 eV 1 --> A + e(114 -114) = 54.83494 eV 1 --> A + e(115 -115) = 54.92788 eV 1 --> A + e(116 -116) = 55.84712 eV 1 --> A + e(117 -117) = 56.02245 eV 1 --> A + e(118 -118) = 56.11023 eV 1 --> A + e(119 -119) = 56.22401 eV 1 --> A + e(120 -120) = 56.63435 eV 1 --> A + e(121 -121) = 57.36309 eV 1 --> A + e(122 -122) = 57.90093 eV 1 --> A + e(123 -123) = 57.93958 eV 1 --> A + e(124 -124) = 58.04413 eV 1 --> A + e(125 -125) = 58.21945 eV 1 --> A + e(126 -126) = 58.25485 eV 1 --> A + e(127 -127) = 58.29808 eV 1 --> A + e(128 -128) = 58.61856 eV 1 --> A + e(129 -129) = 59.70303 eV 1 --> A + e(130 -130) = 59.73294 eV 1 --> A + e(131 -131) = 60.01055 eV 1 --> A + e(132 -132) = 60.38447 eV 1 --> A + e(133 -133) = 62.04933 eV 1 --> A + e(134 -134) = 63.14340 eV 1 --> A + e(135 -135) = 64.22271 eV 1 --> A + e(136 -136) = 64.37442 eV 1 --> A + e(137 -137) = 64.54451 eV 1 --> A + e(138 -138) = 65.89617 eV 1 --> A + e(139 -139) = 66.22921 eV 1 --> A + e(140 -140) = 66.32214 eV 1 --> A + e(141 -141) = 66.32916 eV 1 --> A + e(142 -142) = 66.52532 eV 1 --> A + e(143 -143) = 66.64026 eV 1 --> A + e(144 -144) = 66.79978 eV 1 --> A + e(145 -145) = 67.25570 eV 1 --> A + e(146 -146) = 67.31378 eV 1 --> A + e(147 -147) = 67.33531 eV 1 --> A + e(148 -148) = 67.69416 eV 1 --> A + e(149 -149) = 67.90882 eV 1 --> A + e(150 -150) = 68.32897 eV 1 --> A + e(151 -151) = 68.42718 eV 1 --> A + e(152 -152) = 69.32107 eV 1 --> A + e(153 -153) = 69.40049 eV 1 --> A + e(154 -154) = 69.47678 eV 1 --> A + e(155 -155) = 69.91141 eV 1 --> A + e(156 -156) = 70.58440 eV 1 --> A + e(157 -157) = 70.68925 eV 1 --> A + e(158 -158) = 71.19423 eV 1 --> A + e(159 -159) = 71.87909 eV 1 --> A + e(160 -160) = 71.94939 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28333, 0.42083, 0.04583 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.74914 eV 1 --> A + e( 2 - 2) = -5.74796 eV 1 --> A + e( 3 - 3) = -4.92863 eV 1 --> A + e( 4 - 4) = -4.34329 eV 1 --> A + e( 5 - 5) = -2.04258 eV 1 --> A + e( 6 - 6) = -1.05057 eV 1 --> A + e( 7 - 7) = -0.93130 eV 1 --> A + e( 8 - 8) = -0.53394 eV 1 --> A + e( 9 - 9) = 2.08399 eV 1 --> A + e( 10 - 10) = 2.44170 eV 1 --> A + e( 11 - 11) = 2.56594 eV 1 --> A + e( 12 - 12) = 3.46023 eV 1 --> A + e( 13 - 13) = 4.43447 eV 1 --> A + e( 14 - 14) = 4.76170 eV 1 --> A + e( 15 - 15) = 5.18254 eV 1 --> A + e( 16 - 16) = 5.36643 eV 1 --> A + e( 17 - 17) = 5.59351 eV 1 --> A + e( 18 - 18) = 6.17872 eV 1 --> A + e( 19 - 19) = 7.02840 eV 1 --> A + e( 20 - 20) = 7.02881 eV 1 --> A + e( 21 - 21) = 7.23851 eV 1 --> A + e( 22 - 22) = 7.44925 eV 1 --> A + e( 23 - 23) = 7.69035 eV 1 --> A + e( 24 - 24) = 8.15523 eV 1 --> A + e( 25 - 25) = 8.29577 eV 1 --> A + e( 26 - 26) = 8.47408 eV 1 --> A + e( 27 - 27) = 8.51604 eV 1 --> A + e( 28 - 28) = 9.08448 eV 1 --> A + e( 29 - 29) = 9.59576 eV 1 --> A + e( 30 - 30) = 9.75400 eV 1 --> A + e( 31 - 31) = 10.87405 eV 1 --> A + e( 32 - 32) = 11.44729 eV 1 --> A + e( 33 - 33) = 19.48240 eV 1 --> A + e( 34 - 34) = 19.71033 eV 1 --> A + e( 35 - 35) = 20.35385 eV 1 --> A + e( 36 - 36) = 20.53174 eV 1 --> A + e( 37 - 37) = 20.62183 eV 1 --> A + e( 38 - 38) = 21.38279 eV 1 --> A + e( 39 - 39) = 22.43999 eV 1 --> A + e( 40 - 40) = 22.49048 eV 1 --> A + e( 41 - 41) = 22.54834 eV 1 --> A + e( 42 - 42) = 22.96022 eV 1 --> A + e( 43 - 43) = 23.31199 eV 1 --> A + e( 44 - 44) = 23.39589 eV 1 --> A + e( 45 - 45) = 23.70341 eV 1 --> A + e( 46 - 46) = 23.73661 eV 1 --> A + e( 47 - 47) = 24.10509 eV 1 --> A + e( 48 - 48) = 24.21192 eV 1 --> A + e( 49 - 49) = 24.55472 eV 1 --> A + e( 50 - 50) = 24.71488 eV 1 --> A + e( 51 - 51) = 24.79484 eV 1 --> A + e( 52 - 52) = 25.42227 eV 1 --> A + e( 53 - 53) = 25.54140 eV 1 --> A + e( 54 - 54) = 25.62954 eV 1 --> A + e( 55 - 55) = 25.67843 eV 1 --> A + e( 56 - 56) = 25.99440 eV 1 --> A + e( 57 - 57) = 26.21605 eV 1 --> A + e( 58 - 58) = 26.49876 eV 1 --> A + e( 59 - 59) = 27.14847 eV 1 --> A + e( 60 - 60) = 27.32528 eV 1 --> A + e( 61 - 61) = 27.42932 eV 1 --> A + e( 62 - 62) = 27.75251 eV 1 --> A + e( 63 - 63) = 28.11306 eV 1 --> A + e( 64 - 64) = 28.12500 eV 1 --> A + e( 65 - 65) = 30.78363 eV 1 --> A + e( 66 - 66) = 31.53746 eV 1 --> A + e( 67 - 67) = 32.07898 eV 1 --> A + e( 68 - 68) = 32.54748 eV 1 --> A + e( 69 - 69) = 33.82145 eV 1 --> A + e( 70 - 70) = 33.96421 eV 1 --> A + e( 71 - 71) = 34.49310 eV 1 --> A + e( 72 - 72) = 34.66040 eV 1 --> A + e( 73 - 73) = 34.72390 eV 1 --> A + e( 74 - 74) = 34.90349 eV 1 --> A + e( 75 - 75) = 34.95592 eV 1 --> A + e( 76 - 76) = 35.26007 eV 1 --> A + e( 77 - 77) = 36.05898 eV 1 --> A + e( 78 - 78) = 36.43543 eV 1 --> A + e( 79 - 79) = 36.72334 eV 1 --> A + e( 80 - 80) = 36.77186 eV 1 --> A + e( 81 - 81) = 37.74446 eV 1 --> A + e( 82 - 82) = 38.96561 eV 1 --> A + e( 83 - 83) = 39.12541 eV 1 --> A + e( 84 - 84) = 39.99290 eV 1 --> A + e( 85 - 85) = 40.15826 eV 1 --> A + e( 86 - 86) = 40.26404 eV 1 --> A + e( 87 - 87) = 40.56191 eV 1 --> A + e( 88 - 88) = 40.82219 eV 1 --> A + e( 89 - 89) = 43.56313 eV 1 --> A + e( 90 - 90) = 44.54674 eV 1 --> A + e( 91 - 91) = 44.82658 eV 1 --> A + e( 92 - 92) = 45.42644 eV 1 --> A + e( 93 - 93) = 45.80919 eV 1 --> A + e( 94 - 94) = 45.99780 eV 1 --> A + e( 95 - 95) = 46.23556 eV 1 --> A + e( 96 - 96) = 46.57843 eV 1 --> A + e( 97 - 97) = 47.52588 eV 1 --> A + e( 98 - 98) = 48.56714 eV 1 --> A + e( 99 - 99) = 49.11208 eV 1 --> A + e(100 -100) = 49.59229 eV 1 --> A + e(101 -101) = 51.80634 eV 1 --> A + e(102 -102) = 52.50924 eV 1 --> A + e(103 -103) = 52.84064 eV 1 --> A + e(104 -104) = 53.07835 eV 1 --> A + e(105 -105) = 53.14737 eV 1 --> A + e(106 -106) = 53.58066 eV 1 --> A + e(107 -107) = 53.68313 eV 1 --> A + e(108 -108) = 53.85862 eV 1 --> A + e(109 -109) = 54.20241 eV 1 --> A + e(110 -110) = 54.33300 eV 1 --> A + e(111 -111) = 54.39050 eV 1 --> A + e(112 -112) = 54.50579 eV 1 --> A + e(113 -113) = 54.52971 eV 1 --> A + e(114 -114) = 54.74224 eV 1 --> A + e(115 -115) = 54.86038 eV 1 --> A + e(116 -116) = 55.89497 eV 1 --> A + e(117 -117) = 56.02229 eV 1 --> A + e(118 -118) = 56.16469 eV 1 --> A + e(119 -119) = 56.44891 eV 1 --> A + e(120 -120) = 56.49593 eV 1 --> A + e(121 -121) = 57.23914 eV 1 --> A + e(122 -122) = 57.93304 eV 1 --> A + e(123 -123) = 57.97547 eV 1 --> A + e(124 -124) = 58.04507 eV 1 --> A + e(125 -125) = 58.18849 eV 1 --> A + e(126 -126) = 58.21795 eV 1 --> A + e(127 -127) = 58.26395 eV 1 --> A + e(128 -128) = 58.76006 eV 1 --> A + e(129 -129) = 59.31477 eV 1 --> A + e(130 -130) = 59.81746 eV 1 --> A + e(131 -131) = 59.89398 eV 1 --> A + e(132 -132) = 60.33949 eV 1 --> A + e(133 -133) = 62.12809 eV 1 --> A + e(134 -134) = 63.01002 eV 1 --> A + e(135 -135) = 64.39394 eV 1 --> A + e(136 -136) = 64.48240 eV 1 --> A + e(137 -137) = 64.79524 eV 1 --> A + e(138 -138) = 65.90121 eV 1 --> A + e(139 -139) = 66.10508 eV 1 --> A + e(140 -140) = 66.27252 eV 1 --> A + e(141 -141) = 66.49484 eV 1 --> A + e(142 -142) = 66.68529 eV 1 --> A + e(143 -143) = 66.69678 eV 1 --> A + e(144 -144) = 66.83519 eV 1 --> A + e(145 -145) = 67.19058 eV 1 --> A + e(146 -146) = 67.23878 eV 1 --> A + e(147 -147) = 67.28539 eV 1 --> A + e(148 -148) = 67.64069 eV 1 --> A + e(149 -149) = 67.97796 eV 1 --> A + e(150 -150) = 68.07130 eV 1 --> A + e(151 -151) = 68.27760 eV 1 --> A + e(152 -152) = 69.36467 eV 1 --> A + e(153 -153) = 69.44798 eV 1 --> A + e(154 -154) = 69.55023 eV 1 --> A + e(155 -155) = 69.91541 eV 1 --> A + e(156 -156) = 70.50309 eV 1 --> A + e(157 -157) = 70.54049 eV 1 --> A + e(158 -158) = 71.05172 eV 1 --> A + e(159 -159) = 71.97098 eV 1 --> A + e(160 -160) = 72.03251 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27500, 0.42500, 0.05000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.75556 eV 1 --> A + e( 2 - 2) = -5.75467 eV 1 --> A + e( 3 - 3) = -4.86141 eV 1 --> A + e( 4 - 4) = -4.42237 eV 1 --> A + e( 5 - 5) = -1.91753 eV 1 --> A + e( 6 - 6) = -1.17128 eV 1 --> A + e( 7 - 7) = -0.88221 eV 1 --> A + e( 8 - 8) = -0.58290 eV 1 --> A + e( 9 - 9) = 2.12150 eV 1 --> A + e( 10 - 10) = 2.39230 eV 1 --> A + e( 11 - 11) = 2.66917 eV 1 --> A + e( 12 - 12) = 3.34238 eV 1 --> A + e( 13 - 13) = 4.47144 eV 1 --> A + e( 14 - 14) = 4.71954 eV 1 --> A + e( 15 - 15) = 5.20121 eV 1 --> A + e( 16 - 16) = 5.33703 eV 1 --> A + e( 17 - 17) = 5.66559 eV 1 --> A + e( 18 - 18) = 6.10386 eV 1 --> A + e( 19 - 19) = 7.02843 eV 1 --> A + e( 20 - 20) = 7.02948 eV 1 --> A + e( 21 - 21) = 7.37137 eV 1 --> A + e( 22 - 22) = 7.53031 eV 1 --> A + e( 23 - 23) = 7.79417 eV 1 --> A + e( 24 - 24) = 8.06117 eV 1 --> A + e( 25 - 25) = 8.16645 eV 1 --> A + e( 26 - 26) = 8.38616 eV 1 --> A + e( 27 - 27) = 8.59151 eV 1 --> A + e( 28 - 28) = 9.02065 eV 1 --> A + e( 29 - 29) = 9.62225 eV 1 --> A + e( 30 - 30) = 9.74204 eV 1 --> A + e( 31 - 31) = 10.96102 eV 1 --> A + e( 32 - 32) = 11.39224 eV 1 --> A + e( 33 - 33) = 19.57405 eV 1 --> A + e( 34 - 34) = 19.81584 eV 1 --> A + e( 35 - 35) = 20.22948 eV 1 --> A + e( 36 - 36) = 20.50361 eV 1 --> A + e( 37 - 37) = 20.61605 eV 1 --> A + e( 38 - 38) = 21.25747 eV 1 --> A + e( 39 - 39) = 22.45384 eV 1 --> A + e( 40 - 40) = 22.48611 eV 1 --> A + e( 41 - 41) = 22.62911 eV 1 --> A + e( 42 - 42) = 23.00917 eV 1 --> A + e( 43 - 43) = 23.20451 eV 1 --> A + e( 44 - 44) = 23.34225 eV 1 --> A + e( 45 - 45) = 23.75265 eV 1 --> A + e( 46 - 46) = 23.80637 eV 1 --> A + e( 47 - 47) = 24.05617 eV 1 --> A + e( 48 - 48) = 24.16439 eV 1 --> A + e( 49 - 49) = 24.57095 eV 1 --> A + e( 50 - 50) = 24.75158 eV 1 --> A + e( 51 - 51) = 24.81902 eV 1 --> A + e( 52 - 52) = 25.35432 eV 1 --> A + e( 53 - 53) = 25.62735 eV 1 --> A + e( 54 - 54) = 25.66182 eV 1 --> A + e( 55 - 55) = 25.78689 eV 1 --> A + e( 56 - 56) = 25.93669 eV 1 --> A + e( 57 - 57) = 26.13348 eV 1 --> A + e( 58 - 58) = 26.40532 eV 1 --> A + e( 59 - 59) = 27.18432 eV 1 --> A + e( 60 - 60) = 27.37245 eV 1 --> A + e( 61 - 61) = 27.39694 eV 1 --> A + e( 62 - 62) = 27.69525 eV 1 --> A + e( 63 - 63) = 28.16471 eV 1 --> A + e( 64 - 64) = 28.17101 eV 1 --> A + e( 65 - 65) = 30.87654 eV 1 --> A + e( 66 - 66) = 31.44529 eV 1 --> A + e( 67 - 67) = 32.10346 eV 1 --> A + e( 68 - 68) = 32.45757 eV 1 --> A + e( 69 - 69) = 33.84727 eV 1 --> A + e( 70 - 70) = 33.95429 eV 1 --> A + e( 71 - 71) = 34.53171 eV 1 --> A + e( 72 - 72) = 34.68605 eV 1 --> A + e( 73 - 73) = 34.71951 eV 1 --> A + e( 74 - 74) = 34.86909 eV 1 --> A + e( 75 - 75) = 34.99042 eV 1 --> A + e( 76 - 76) = 35.23371 eV 1 --> A + e( 77 - 77) = 36.12038 eV 1 --> A + e( 78 - 78) = 36.40571 eV 1 --> A + e( 79 - 79) = 36.74199 eV 1 --> A + e( 80 - 80) = 36.78220 eV 1 --> A + e( 81 - 81) = 37.87796 eV 1 --> A + e( 82 - 82) = 38.92026 eV 1 --> A + e( 83 - 83) = 39.09134 eV 1 --> A + e( 84 - 84) = 39.99512 eV 1 --> A + e( 85 - 85) = 40.05132 eV 1 --> A + e( 86 - 86) = 40.33119 eV 1 --> A + e( 87 - 87) = 40.47902 eV 1 --> A + e( 88 - 88) = 40.75079 eV 1 --> A + e( 89 - 89) = 43.66786 eV 1 --> A + e( 90 - 90) = 44.40798 eV 1 --> A + e( 91 - 91) = 45.01750 eV 1 --> A + e( 92 - 92) = 45.49021 eV 1 --> A + e( 93 - 93) = 45.91348 eV 1 --> A + e( 94 - 94) = 45.92230 eV 1 --> A + e( 95 - 95) = 46.08663 eV 1 --> A + e( 96 - 96) = 46.49678 eV 1 --> A + e( 97 - 97) = 47.65227 eV 1 --> A + e( 98 - 98) = 48.43641 eV 1 --> A + e( 99 - 99) = 49.15338 eV 1 --> A + e(100 -100) = 49.52920 eV 1 --> A + e(101 -101) = 51.98335 eV 1 --> A + e(102 -102) = 52.50603 eV 1 --> A + e(103 -103) = 52.75583 eV 1 --> A + e(104 -104) = 52.94231 eV 1 --> A + e(105 -105) = 53.21579 eV 1 --> A + e(106 -106) = 53.53874 eV 1 --> A + e(107 -107) = 53.71636 eV 1 --> A + e(108 -108) = 53.84795 eV 1 --> A + e(109 -109) = 54.24053 eV 1 --> A + e(110 -110) = 54.43856 eV 1 --> A + e(111 -111) = 54.52659 eV 1 --> A + e(112 -112) = 54.53113 eV 1 --> A + e(113 -113) = 54.55906 eV 1 --> A + e(114 -114) = 54.65193 eV 1 --> A + e(115 -115) = 54.79759 eV 1 --> A + e(116 -116) = 55.88382 eV 1 --> A + e(117 -117) = 55.94289 eV 1 --> A + e(118 -118) = 56.30497 eV 1 --> A + e(119 -119) = 56.30945 eV 1 --> A + e(120 -120) = 56.79661 eV 1 --> A + e(121 -121) = 57.11216 eV 1 --> A + e(122 -122) = 57.96698 eV 1 --> A + e(123 -123) = 58.01168 eV 1 --> A + e(124 -124) = 58.05041 eV 1 --> A + e(125 -125) = 58.16031 eV 1 --> A + e(126 -126) = 58.18111 eV 1 --> A + e(127 -127) = 58.22935 eV 1 --> A + e(128 -128) = 58.90514 eV 1 --> A + e(129 -129) = 58.93086 eV 1 --> A + e(130 -130) = 59.76793 eV 1 --> A + e(131 -131) = 59.89744 eV 1 --> A + e(132 -132) = 60.28914 eV 1 --> A + e(133 -133) = 62.21563 eV 1 --> A + e(134 -134) = 62.88138 eV 1 --> A + e(135 -135) = 64.55393 eV 1 --> A + e(136 -136) = 64.59179 eV 1 --> A + e(137 -137) = 65.05268 eV 1 --> A + e(138 -138) = 65.83520 eV 1 --> A + e(139 -139) = 65.97931 eV 1 --> A + e(140 -140) = 66.31375 eV 1 --> A + e(141 -141) = 66.44896 eV 1 --> A + e(142 -142) = 66.76198 eV 1 --> A + e(143 -143) = 66.83547 eV 1 --> A + e(144 -144) = 67.02609 eV 1 --> A + e(145 -145) = 67.04704 eV 1 --> A + e(146 -146) = 67.22977 eV 1 --> A + e(147 -147) = 67.26196 eV 1 --> A + e(148 -148) = 67.56004 eV 1 --> A + e(149 -149) = 67.83956 eV 1 --> A + e(150 -150) = 68.09355 eV 1 --> A + e(151 -151) = 68.11799 eV 1 --> A + e(152 -152) = 69.19076 eV 1 --> A + e(153 -153) = 69.57673 eV 1 --> A + e(154 -154) = 69.69466 eV 1 --> A + e(155 -155) = 69.99569 eV 1 --> A + e(156 -156) = 70.39510 eV 1 --> A + e(157 -157) = 70.41281 eV 1 --> A + e(158 -158) = 70.89751 eV 1 --> A + e(159 -159) = 71.99125 eV 1 --> A + e(160 -160) = 72.09859 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26667, 0.42917, 0.05417 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.76010 eV 1 --> A + e( 2 - 2) = -5.75951 eV 1 --> A + e( 3 - 3) = -4.79246 eV 1 --> A + e( 4 - 4) = -4.49957 eV 1 --> A + e( 5 - 5) = -1.79215 eV 1 --> A + e( 6 - 6) = -1.29360 eV 1 --> A + e( 7 - 7) = -0.83265 eV 1 --> A + e( 8 - 8) = -0.63245 eV 1 --> A + e( 9 - 9) = 2.16191 eV 1 --> A + e( 10 - 10) = 2.34323 eV 1 --> A + e( 11 - 11) = 2.77576 eV 1 --> A + e( 12 - 12) = 3.22580 eV 1 --> A + e( 13 - 13) = 4.51018 eV 1 --> A + e( 14 - 14) = 4.67720 eV 1 --> A + e( 15 - 15) = 5.22059 eV 1 --> A + e( 16 - 16) = 5.31065 eV 1 --> A + e( 17 - 17) = 5.73793 eV 1 --> A + e( 18 - 18) = 6.02967 eV 1 --> A + e( 19 - 19) = 7.02849 eV 1 --> A + e( 20 - 20) = 7.02963 eV 1 --> A + e( 21 - 21) = 7.50514 eV 1 --> A + e( 22 - 22) = 7.61378 eV 1 --> A + e( 23 - 23) = 7.89732 eV 1 --> A + e( 24 - 24) = 7.96810 eV 1 --> A + e( 25 - 25) = 8.03577 eV 1 --> A + e( 26 - 26) = 8.29409 eV 1 --> A + e( 27 - 27) = 8.66647 eV 1 --> A + e( 28 - 28) = 8.95399 eV 1 --> A + e( 29 - 29) = 9.64725 eV 1 --> A + e( 30 - 30) = 9.72756 eV 1 --> A + e( 31 - 31) = 11.04414 eV 1 --> A + e( 32 - 32) = 11.33189 eV 1 --> A + e( 33 - 33) = 19.67119 eV 1 --> A + e( 34 - 34) = 19.92484 eV 1 --> A + e( 35 - 35) = 20.10938 eV 1 --> A + e( 36 - 36) = 20.38529 eV 1 --> A + e( 37 - 37) = 20.70689 eV 1 --> A + e( 38 - 38) = 21.13650 eV 1 --> A + e( 39 - 39) = 22.46336 eV 1 --> A + e( 40 - 40) = 22.48239 eV 1 --> A + e( 41 - 41) = 22.71481 eV 1 --> A + e( 42 - 42) = 23.06217 eV 1 --> A + e( 43 - 43) = 23.09971 eV 1 --> A + e( 44 - 44) = 23.28705 eV 1 --> A + e( 45 - 45) = 23.80294 eV 1 --> A + e( 46 - 46) = 23.87376 eV 1 --> A + e( 47 - 47) = 24.00620 eV 1 --> A + e( 48 - 48) = 24.11300 eV 1 --> A + e( 49 - 49) = 24.59135 eV 1 --> A + e( 50 - 50) = 24.71226 eV 1 --> A + e( 51 - 51) = 24.92008 eV 1 --> A + e( 52 - 52) = 25.27881 eV 1 --> A + e( 53 - 53) = 25.69837 eV 1 --> A + e( 54 - 54) = 25.71296 eV 1 --> A + e( 55 - 55) = 25.88148 eV 1 --> A + e( 56 - 56) = 25.89403 eV 1 --> A + e( 57 - 57) = 26.05108 eV 1 --> A + e( 58 - 58) = 26.30812 eV 1 --> A + e( 59 - 59) = 27.22067 eV 1 --> A + e( 60 - 60) = 27.36218 eV 1 --> A + e( 61 - 61) = 27.42344 eV 1 --> A + e( 62 - 62) = 27.63785 eV 1 --> A + e( 63 - 63) = 28.20174 eV 1 --> A + e( 64 - 64) = 28.20474 eV 1 --> A + e( 65 - 65) = 30.97003 eV 1 --> A + e( 66 - 66) = 31.35279 eV 1 --> A + e( 67 - 67) = 32.13840 eV 1 --> A + e( 68 - 68) = 32.37715 eV 1 --> A + e( 69 - 69) = 33.87085 eV 1 --> A + e( 70 - 70) = 33.94183 eV 1 --> A + e( 71 - 71) = 34.56923 eV 1 --> A + e( 72 - 72) = 34.70045 eV 1 --> A + e( 73 - 73) = 34.71322 eV 1 --> A + e( 74 - 74) = 34.83560 eV 1 --> A + e( 75 - 75) = 35.03751 eV 1 --> A + e( 76 - 76) = 35.20271 eV 1 --> A + e( 77 - 77) = 36.17861 eV 1 --> A + e( 78 - 78) = 36.36916 eV 1 --> A + e( 79 - 79) = 36.75865 eV 1 --> A + e( 80 - 80) = 36.78647 eV 1 --> A + e( 81 - 81) = 38.02424 eV 1 --> A + e( 82 - 82) = 38.72227 eV 1 --> A + e( 83 - 83) = 39.22523 eV 1 --> A + e( 84 - 84) = 39.83342 eV 1 --> A + e( 85 - 85) = 40.11356 eV 1 --> A + e( 86 - 86) = 40.39901 eV 1 --> A + e( 87 - 87) = 40.39936 eV 1 --> A + e( 88 - 88) = 40.67967 eV 1 --> A + e( 89 - 89) = 43.77867 eV 1 --> A + e( 90 - 90) = 44.27317 eV 1 --> A + e( 91 - 91) = 45.20743 eV 1 --> A + e( 92 - 92) = 45.55749 eV 1 --> A + e( 93 - 93) = 45.84706 eV 1 --> A + e( 94 - 94) = 45.92624 eV 1 --> A + e( 95 - 95) = 46.01764 eV 1 --> A + e( 96 - 96) = 46.40936 eV 1 --> A + e( 97 - 97) = 47.78041 eV 1 --> A + e( 98 - 98) = 48.30467 eV 1 --> A + e( 99 - 99) = 49.20499 eV 1 --> A + e(100 -100) = 49.46283 eV 1 --> A + e(101 -101) = 52.15659 eV 1 --> A + e(102 -102) = 52.51580 eV 1 --> A + e(103 -103) = 52.68308 eV 1 --> A + e(104 -104) = 52.79863 eV 1 --> A + e(105 -105) = 53.27998 eV 1 --> A + e(106 -106) = 53.49437 eV 1 --> A + e(107 -107) = 53.74632 eV 1 --> A + e(108 -108) = 53.83407 eV 1 --> A + e(109 -109) = 54.28746 eV 1 --> A + e(110 -110) = 54.47128 eV 1 --> A + e(111 -111) = 54.52270 eV 1 --> A + e(112 -112) = 54.56239 eV 1 --> A + e(113 -113) = 54.56567 eV 1 --> A + e(114 -114) = 54.73973 eV 1 --> A + e(115 -115) = 54.78935 eV 1 --> A + e(116 -116) = 55.69609 eV 1 --> A + e(117 -117) = 55.99118 eV 1 --> A + e(118 -118) = 56.21574 eV 1 --> A + e(119 -119) = 56.44435 eV 1 --> A + e(120 -120) = 56.98247 eV 1 --> A + e(121 -121) = 57.11952 eV 1 --> A + e(122 -122) = 58.00154 eV 1 --> A + e(123 -123) = 58.04753 eV 1 --> A + e(124 -124) = 58.06034 eV 1 --> A + e(125 -125) = 58.13321 eV 1 --> A + e(126 -126) = 58.14445 eV 1 --> A + e(127 -127) = 58.19440 eV 1 --> A + e(128 -128) = 58.55280 eV 1 --> A + e(129 -129) = 59.05377 eV 1 --> A + e(130 -130) = 59.63395 eV 1 --> A + e(131 -131) = 59.97281 eV 1 --> A + e(132 -132) = 60.23460 eV 1 --> A + e(133 -133) = 62.31098 eV 1 --> A + e(134 -134) = 62.75669 eV 1 --> A + e(135 -135) = 64.69025 eV 1 --> A + e(136 -136) = 64.69384 eV 1 --> A + e(137 -137) = 65.31299 eV 1 --> A + e(138 -138) = 65.75026 eV 1 --> A + e(139 -139) = 65.85827 eV 1 --> A + e(140 -140) = 66.27198 eV 1 --> A + e(141 -141) = 66.40437 eV 1 --> A + e(142 -142) = 66.90577 eV 1 --> A + e(143 -143) = 66.91065 eV 1 --> A + e(144 -144) = 66.97335 eV 1 --> A + e(145 -145) = 67.18580 eV 1 --> A + e(146 -146) = 67.24311 eV 1 --> A + e(147 -147) = 67.25507 eV 1 --> A + e(148 -148) = 67.46906 eV 1 --> A + e(149 -149) = 67.63902 eV 1 --> A + e(150 -150) = 67.95177 eV 1 --> A + e(151 -151) = 68.23952 eV 1 --> A + e(152 -152) = 68.99453 eV 1 --> A + e(153 -153) = 69.70751 eV 1 --> A + e(154 -154) = 69.83301 eV 1 --> A + e(155 -155) = 70.11456 eV 1 --> A + e(156 -156) = 70.25174 eV 1 --> A + e(157 -157) = 70.31342 eV 1 --> A + e(158 -158) = 70.73584 eV 1 --> A + e(159 -159) = 72.01078 eV 1 --> A + e(160 -160) = 72.08151 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25833, 0.43333, 0.05833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.76276 eV 1 --> A + e( 2 - 2) = -5.76246 eV 1 --> A + e( 3 - 3) = -4.72179 eV 1 --> A + e( 4 - 4) = -4.57533 eV 1 --> A + e( 5 - 5) = -1.66686 eV 1 --> A + e( 6 - 6) = -1.41719 eV 1 --> A + e( 7 - 7) = -0.78272 eV 1 --> A + e( 8 - 8) = -0.68251 eV 1 --> A + e( 9 - 9) = 2.20445 eV 1 --> A + e( 10 - 10) = 2.29546 eV 1 --> A + e( 11 - 11) = 2.88511 eV 1 --> A + e( 12 - 12) = 3.11081 eV 1 --> A + e( 13 - 13) = 4.55052 eV 1 --> A + e( 14 - 14) = 4.63419 eV 1 --> A + e( 15 - 15) = 5.24123 eV 1 --> A + e( 16 - 16) = 5.28570 eV 1 --> A + e( 17 - 17) = 5.81027 eV 1 --> A + e( 18 - 18) = 5.95607 eV 1 --> A + e( 19 - 19) = 7.02872 eV 1 --> A + e( 20 - 20) = 7.02952 eV 1 --> A + e( 21 - 21) = 7.63828 eV 1 --> A + e( 22 - 22) = 7.69953 eV 1 --> A + e( 23 - 23) = 7.87683 eV 1 --> A + e( 24 - 24) = 7.90400 eV 1 --> A + e( 25 - 25) = 7.99937 eV 1 --> A + e( 26 - 26) = 8.19877 eV 1 --> A + e( 27 - 27) = 8.74084 eV 1 --> A + e( 28 - 28) = 8.88496 eV 1 --> A + e( 29 - 29) = 9.67033 eV 1 --> A + e( 30 - 30) = 9.71069 eV 1 --> A + e( 31 - 31) = 11.12321 eV 1 --> A + e( 32 - 32) = 11.26775 eV 1 --> A + e( 33 - 33) = 19.77357 eV 1 --> A + e( 34 - 34) = 19.99285 eV 1 --> A + e( 35 - 35) = 20.03685 eV 1 --> A + e( 36 - 36) = 20.26793 eV 1 --> A + e( 37 - 37) = 20.80526 eV 1 --> A + e( 38 - 38) = 21.02034 eV 1 --> A + e( 39 - 39) = 22.46972 eV 1 --> A + e( 40 - 40) = 22.47867 eV 1 --> A + e( 41 - 41) = 22.80548 eV 1 --> A + e( 42 - 42) = 22.99799 eV 1 --> A + e( 43 - 43) = 23.11717 eV 1 --> A + e( 44 - 44) = 23.23062 eV 1 --> A + e( 45 - 45) = 23.85428 eV 1 --> A + e( 46 - 46) = 23.93806 eV 1 --> A + e( 47 - 47) = 23.95564 eV 1 --> A + e( 48 - 48) = 24.05800 eV 1 --> A + e( 49 - 49) = 24.61578 eV 1 --> A + e( 50 - 50) = 24.67630 eV 1 --> A + e( 51 - 51) = 25.01698 eV 1 --> A + e( 52 - 52) = 25.19725 eV 1 --> A + e( 53 - 53) = 25.73894 eV 1 --> A + e( 54 - 54) = 25.79819 eV 1 --> A + e( 55 - 55) = 25.83034 eV 1 --> A + e( 56 - 56) = 25.96724 eV 1 --> A + e( 57 - 57) = 26.00023 eV 1 --> A + e( 58 - 58) = 26.20782 eV 1 --> A + e( 59 - 59) = 27.25668 eV 1 --> A + e( 60 - 60) = 27.32779 eV 1 --> A + e( 61 - 61) = 27.47391 eV 1 --> A + e( 62 - 62) = 27.58177 eV 1 --> A + e( 63 - 63) = 28.22398 eV 1 --> A + e( 64 - 64) = 28.22484 eV 1 --> A + e( 65 - 65) = 31.06562 eV 1 --> A + e( 66 - 66) = 31.25705 eV 1 --> A + e( 67 - 67) = 32.18445 eV 1 --> A + e( 68 - 68) = 32.30297 eV 1 --> A + e( 69 - 69) = 33.89210 eV 1 --> A + e( 70 - 70) = 33.92744 eV 1 --> A + e( 71 - 71) = 34.60539 eV 1 --> A + e( 72 - 72) = 34.67160 eV 1 --> A + e( 73 - 73) = 34.74197 eV 1 --> A + e( 74 - 74) = 34.80316 eV 1 --> A + e( 75 - 75) = 35.08323 eV 1 --> A + e( 76 - 76) = 35.16708 eV 1 --> A + e( 77 - 77) = 36.23370 eV 1 --> A + e( 78 - 78) = 36.32823 eV 1 --> A + e( 79 - 79) = 36.77113 eV 1 --> A + e( 80 - 80) = 36.78597 eV 1 --> A + e( 81 - 81) = 38.18285 eV 1 --> A + e( 82 - 82) = 38.53267 eV 1 --> A + e( 83 - 83) = 39.36854 eV 1 --> A + e( 84 - 84) = 39.67390 eV 1 --> A + e( 85 - 85) = 40.17935 eV 1 --> A + e( 86 - 86) = 40.32225 eV 1 --> A + e( 87 - 87) = 40.46822 eV 1 --> A + e( 88 - 88) = 40.60756 eV 1 --> A + e( 89 - 89) = 43.89503 eV 1 --> A + e( 90 - 90) = 44.14257 eV 1 --> A + e( 91 - 91) = 45.39488 eV 1 --> A + e( 92 - 92) = 45.62721 eV 1 --> A + e( 93 - 93) = 45.75602 eV 1 --> A + e( 94 - 94) = 45.77203 eV 1 --> A + e( 95 - 95) = 46.11999 eV 1 --> A + e( 96 - 96) = 46.31698 eV 1 --> A + e( 97 - 97) = 47.91014 eV 1 --> A + e( 98 - 98) = 48.17270 eV 1 --> A + e( 99 - 99) = 49.26395 eV 1 --> A + e(100 -100) = 49.39513 eV 1 --> A + e(101 -101) = 52.32530 eV 1 --> A + e(102 -102) = 52.53852 eV 1 --> A + e(103 -103) = 52.62232 eV 1 --> A + e(104 -104) = 52.64717 eV 1 --> A + e(105 -105) = 53.33993 eV 1 --> A + e(106 -106) = 53.44654 eV 1 --> A + e(107 -107) = 53.77309 eV 1 --> A + e(108 -108) = 53.81707 eV 1 --> A + e(109 -109) = 54.34443 eV 1 --> A + e(110 -110) = 54.48447 eV 1 --> A + e(111 -111) = 54.49314 eV 1 --> A + e(112 -112) = 54.51671 eV 1 --> A + e(113 -113) = 54.59893 eV 1 --> A + e(114 -114) = 54.68750 eV 1 --> A + e(115 -115) = 55.02183 eV 1 --> A + e(116 -116) = 55.48142 eV 1 --> A + e(117 -117) = 56.04046 eV 1 --> A + e(118 -118) = 56.14845 eV 1 --> A + e(119 -119) = 56.58111 eV 1 --> A + e(120 -120) = 56.85057 eV 1 --> A + e(121 -121) = 57.45937 eV 1 --> A + e(122 -122) = 58.03698 eV 1 --> A + e(123 -123) = 58.07321 eV 1 --> A + e(124 -124) = 58.07619 eV 1 --> A + e(125 -125) = 58.10806 eV 1 --> A + e(126 -126) = 58.11012 eV 1 --> A + e(127 -127) = 58.15931 eV 1 --> A + e(128 -128) = 58.18805 eV 1 --> A + e(129 -129) = 59.20162 eV 1 --> A + e(130 -130) = 59.49416 eV 1 --> A + e(131 -131) = 60.04430 eV 1 --> A + e(132 -132) = 60.17505 eV 1 --> A + e(133 -133) = 62.41358 eV 1 --> A + e(134 -134) = 62.63687 eV 1 --> A + e(135 -135) = 64.77488 eV 1 --> A + e(136 -136) = 64.78319 eV 1 --> A + e(137 -137) = 65.57169 eV 1 --> A + e(138 -138) = 65.69329 eV 1 --> A + e(139 -139) = 65.75602 eV 1 --> A + e(140 -140) = 66.05898 eV 1 --> A + e(141 -141) = 66.51503 eV 1 --> A + e(142 -142) = 66.76909 eV 1 --> A + e(143 -143) = 67.04654 eV 1 --> A + e(144 -144) = 67.09276 eV 1 --> A + e(145 -145) = 67.21063 eV 1 --> A + e(146 -146) = 67.22828 eV 1 --> A + e(147 -147) = 67.38088 eV 1 --> A + e(148 -148) = 67.41755 eV 1 --> A + e(149 -149) = 67.47234 eV 1 --> A + e(150 -150) = 67.77752 eV 1 --> A + e(151 -151) = 68.40903 eV 1 --> A + e(152 -152) = 68.79285 eV 1 --> A + e(153 -153) = 69.83960 eV 1 --> A + e(154 -154) = 69.96466 eV 1 --> A + e(155 -155) = 70.11215 eV 1 --> A + e(156 -156) = 70.20533 eV 1 --> A + e(157 -157) = 70.25533 eV 1 --> A + e(158 -158) = 70.57152 eV 1 --> A + e(159 -159) = 72.02898 eV 1 --> A + e(160 -160) = 72.06449 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.43750, 0.06250 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.76361 eV 2 --> 2 A + e( 3 - 4) = -4.64941 eV 2 --> 2 A + e( 5 - 6) = -1.54182 eV 2 --> 2 A + e( 7 - 8) = -0.73258 eV 2 --> 2 A + e( 9 - 10) = 2.24912 eV 2 --> 2 A + e( 11 - 12) = 2.99686 eV 2 --> 2 A + e( 13 - 14) = 4.59203 eV 2 --> 2 A + e( 15 - 16) = 5.26232 eV 2 --> 2 A + e( 17 - 18) = 5.88297 eV 2 --> 2 A + e( 19 - 20) = 7.02902 eV 2 --> 2 A + e( 21 - 22) = 7.77141 eV 2 --> 2 A + e( 23 - 24) = 7.78716 eV 2 --> 2 A + e( 25 - 26) = 8.10059 eV 2 --> 2 A + e( 27 - 28) = 8.81291 eV 2 --> 2 A + e( 29 - 30) = 9.69156 eV 2 --> 2 A + e( 31 - 32) = 11.19734 eV 2 --> 2 A + e( 33 - 34) = 19.88088 eV 2 --> 2 A + e( 35 - 36) = 20.15126 eV 2 --> 2 A + e( 37 - 38) = 20.91004 eV 2 --> 2 A + e( 39 - 40) = 22.47435 eV 2 --> 2 A + e( 41 - 42) = 22.89965 eV 2 --> 2 A + e( 43 - 44) = 23.17370 eV 2 --> 2 A + e( 45 - 46) = 23.90426 eV 2 --> 2 A + e( 47 - 48) = 23.99962 eV 2 --> 2 A + e( 49 - 50) = 24.64412 eV 2 --> 2 A + e( 51 - 52) = 25.10992 eV 2 --> 2 A + e( 53 - 54) = 25.78205 eV 2 --> 2 A + e( 55 - 56) = 25.88296 eV 2 --> 2 A + e( 57 - 58) = 26.10460 eV 2 --> 2 A + e( 59 - 60) = 27.29271 eV 2 --> 2 A + e( 61 - 62) = 27.52705 eV 2 --> 2 A + e( 63 - 64) = 28.23073 eV 2 --> 2 A + e( 65 - 66) = 31.16173 eV 2 --> 2 A + e( 67 - 68) = 32.23788 eV 2 --> 2 A + e( 69 - 70) = 33.91074 eV 2 --> 2 A + e( 71 - 72) = 34.63977 eV 2 --> 2 A + e( 73 - 74) = 34.77156 eV 2 --> 2 A + e( 75 - 76) = 35.12705 eV 2 --> 2 A + e( 77 - 78) = 36.28159 eV 2 --> 2 A + e( 79 - 80) = 36.78096 eV 2 --> 2 A + e( 81 - 82) = 38.35253 eV 2 --> 2 A + e( 83 - 84) = 39.51867 eV 2 --> 2 A + e( 85 - 86) = 40.24898 eV 2 --> 2 A + e( 87 - 88) = 40.53710 eV 2 --> 2 A + e( 89 - 90) = 44.01633 eV 2 --> 2 A + e( 91 - 92) = 45.57830 eV 2 --> 2 A + e( 93 - 94) = 45.69866 eV 2 --> 2 A + e( 95 - 96) = 46.22038 eV 2 --> 2 A + e( 97 - 98) = 48.04072 eV 2 --> 2 A + e( 99 -100) = 49.32813 eV 2 --> 2 A + e(101 -102) = 52.48900 eV 2 --> 2 A + e(103 -104) = 52.57408 eV 2 --> 2 A + e(105 -106) = 53.39538 eV 2 --> 2 A + e(107 -108) = 53.79649 eV 2 --> 2 A + e(109 -110) = 54.41048 eV 2 --> 2 A + e(111 -112) = 54.50747 eV 2 --> 2 A + e(113 -114) = 54.64025 eV 2 --> 2 A + e(115 -116) = 55.25352 eV 2 --> 2 A + e(117 -118) = 56.09164 eV 2 --> 2 A + e(119 -120) = 56.71604 eV 2 --> 2 A + e(121 -122) = 57.81126 eV 2 --> 2 A + e(123 -124) = 58.07201 eV 2 --> 2 A + e(125 -126) = 58.09017 eV 2 --> 2 A + e(127 -128) = 58.12514 eV 2 --> 2 A + e(129 -130) = 59.34851 eV 2 --> 2 A + e(131 -132) = 60.11171 eV 2 --> 2 A + e(133 -134) = 62.52191 eV 2 --> 2 A + e(135 -136) = 64.81198 eV 2 --> 2 A + e(137 -138) = 65.69424 eV 2 --> 2 A + e(139 -140) = 65.82265 eV 2 --> 2 A + e(141 -142) = 66.63839 eV 2 --> 2 A + e(143 -144) = 67.13495 eV 2 --> 2 A + e(145 -146) = 67.21783 eV 2 --> 2 A + e(147 -148) = 67.36125 eV 2 --> 2 A + e(149 -150) = 67.59900 eV 2 --> 2 A + e(151 -152) = 68.59506 eV 2 --> 2 A + e(153 -154) = 69.97538 eV 2 --> 2 A + e(155 -156) = 70.08873 eV 2 --> 2 A + e(157 -158) = 70.40957 eV 2 --> 2 A + e(159 -160) = 72.04726 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24167, 0.44167, 0.06667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.76276 eV 1 --> A + e( 2 - 2) = -5.76246 eV 1 --> A + e( 3 - 3) = -4.72179 eV 1 --> A + e( 4 - 4) = -4.57533 eV 1 --> A + e( 5 - 5) = -1.66686 eV 1 --> A + e( 6 - 6) = -1.41719 eV 1 --> A + e( 7 - 7) = -0.78272 eV 1 --> A + e( 8 - 8) = -0.68251 eV 1 --> A + e( 9 - 9) = 2.20445 eV 1 --> A + e( 10 - 10) = 2.29546 eV 1 --> A + e( 11 - 11) = 2.88511 eV 1 --> A + e( 12 - 12) = 3.11081 eV 1 --> A + e( 13 - 13) = 4.55052 eV 1 --> A + e( 14 - 14) = 4.63419 eV 1 --> A + e( 15 - 15) = 5.24123 eV 1 --> A + e( 16 - 16) = 5.28570 eV 1 --> A + e( 17 - 17) = 5.81027 eV 1 --> A + e( 18 - 18) = 5.95607 eV 1 --> A + e( 19 - 19) = 7.02872 eV 1 --> A + e( 20 - 20) = 7.02952 eV 1 --> A + e( 21 - 21) = 7.63828 eV 1 --> A + e( 22 - 22) = 7.69953 eV 1 --> A + e( 23 - 23) = 7.87683 eV 1 --> A + e( 24 - 24) = 7.90400 eV 1 --> A + e( 25 - 25) = 7.99937 eV 1 --> A + e( 26 - 26) = 8.19877 eV 1 --> A + e( 27 - 27) = 8.74084 eV 1 --> A + e( 28 - 28) = 8.88496 eV 1 --> A + e( 29 - 29) = 9.67033 eV 1 --> A + e( 30 - 30) = 9.71069 eV 1 --> A + e( 31 - 31) = 11.12321 eV 1 --> A + e( 32 - 32) = 11.26775 eV 1 --> A + e( 33 - 33) = 19.77357 eV 1 --> A + e( 34 - 34) = 19.99285 eV 1 --> A + e( 35 - 35) = 20.03685 eV 1 --> A + e( 36 - 36) = 20.26793 eV 1 --> A + e( 37 - 37) = 20.80526 eV 1 --> A + e( 38 - 38) = 21.02034 eV 1 --> A + e( 39 - 39) = 22.46972 eV 1 --> A + e( 40 - 40) = 22.47867 eV 1 --> A + e( 41 - 41) = 22.80548 eV 1 --> A + e( 42 - 42) = 22.99799 eV 1 --> A + e( 43 - 43) = 23.11717 eV 1 --> A + e( 44 - 44) = 23.23062 eV 1 --> A + e( 45 - 45) = 23.85428 eV 1 --> A + e( 46 - 46) = 23.93806 eV 1 --> A + e( 47 - 47) = 23.95564 eV 1 --> A + e( 48 - 48) = 24.05800 eV 1 --> A + e( 49 - 49) = 24.61578 eV 1 --> A + e( 50 - 50) = 24.67630 eV 1 --> A + e( 51 - 51) = 25.01698 eV 1 --> A + e( 52 - 52) = 25.19725 eV 1 --> A + e( 53 - 53) = 25.73894 eV 1 --> A + e( 54 - 54) = 25.79819 eV 1 --> A + e( 55 - 55) = 25.83034 eV 1 --> A + e( 56 - 56) = 25.96724 eV 1 --> A + e( 57 - 57) = 26.00023 eV 1 --> A + e( 58 - 58) = 26.20782 eV 1 --> A + e( 59 - 59) = 27.25668 eV 1 --> A + e( 60 - 60) = 27.32779 eV 1 --> A + e( 61 - 61) = 27.47391 eV 1 --> A + e( 62 - 62) = 27.58177 eV 1 --> A + e( 63 - 63) = 28.22398 eV 1 --> A + e( 64 - 64) = 28.22484 eV 1 --> A + e( 65 - 65) = 31.06562 eV 1 --> A + e( 66 - 66) = 31.25705 eV 1 --> A + e( 67 - 67) = 32.18445 eV 1 --> A + e( 68 - 68) = 32.30297 eV 1 --> A + e( 69 - 69) = 33.89210 eV 1 --> A + e( 70 - 70) = 33.92744 eV 1 --> A + e( 71 - 71) = 34.60539 eV 1 --> A + e( 72 - 72) = 34.67160 eV 1 --> A + e( 73 - 73) = 34.74197 eV 1 --> A + e( 74 - 74) = 34.80316 eV 1 --> A + e( 75 - 75) = 35.08323 eV 1 --> A + e( 76 - 76) = 35.16708 eV 1 --> A + e( 77 - 77) = 36.23370 eV 1 --> A + e( 78 - 78) = 36.32823 eV 1 --> A + e( 79 - 79) = 36.77113 eV 1 --> A + e( 80 - 80) = 36.78597 eV 1 --> A + e( 81 - 81) = 38.18285 eV 1 --> A + e( 82 - 82) = 38.53267 eV 1 --> A + e( 83 - 83) = 39.36854 eV 1 --> A + e( 84 - 84) = 39.67390 eV 1 --> A + e( 85 - 85) = 40.17935 eV 1 --> A + e( 86 - 86) = 40.32225 eV 1 --> A + e( 87 - 87) = 40.46822 eV 1 --> A + e( 88 - 88) = 40.60756 eV 1 --> A + e( 89 - 89) = 43.89503 eV 1 --> A + e( 90 - 90) = 44.14257 eV 1 --> A + e( 91 - 91) = 45.39488 eV 1 --> A + e( 92 - 92) = 45.62721 eV 1 --> A + e( 93 - 93) = 45.75602 eV 1 --> A + e( 94 - 94) = 45.77203 eV 1 --> A + e( 95 - 95) = 46.11999 eV 1 --> A + e( 96 - 96) = 46.31698 eV 1 --> A + e( 97 - 97) = 47.91014 eV 1 --> A + e( 98 - 98) = 48.17270 eV 1 --> A + e( 99 - 99) = 49.26395 eV 1 --> A + e(100 -100) = 49.39513 eV 1 --> A + e(101 -101) = 52.32530 eV 1 --> A + e(102 -102) = 52.53852 eV 1 --> A + e(103 -103) = 52.62232 eV 1 --> A + e(104 -104) = 52.64717 eV 1 --> A + e(105 -105) = 53.33993 eV 1 --> A + e(106 -106) = 53.44654 eV 1 --> A + e(107 -107) = 53.77309 eV 1 --> A + e(108 -108) = 53.81707 eV 1 --> A + e(109 -109) = 54.34443 eV 1 --> A + e(110 -110) = 54.48447 eV 1 --> A + e(111 -111) = 54.49314 eV 1 --> A + e(112 -112) = 54.51671 eV 1 --> A + e(113 -113) = 54.59893 eV 1 --> A + e(114 -114) = 54.68750 eV 1 --> A + e(115 -115) = 55.02183 eV 1 --> A + e(116 -116) = 55.48142 eV 1 --> A + e(117 -117) = 56.04046 eV 1 --> A + e(118 -118) = 56.14845 eV 1 --> A + e(119 -119) = 56.58111 eV 1 --> A + e(120 -120) = 56.85057 eV 1 --> A + e(121 -121) = 57.45937 eV 1 --> A + e(122 -122) = 58.03698 eV 1 --> A + e(123 -123) = 58.07321 eV 1 --> A + e(124 -124) = 58.07619 eV 1 --> A + e(125 -125) = 58.10806 eV 1 --> A + e(126 -126) = 58.11012 eV 1 --> A + e(127 -127) = 58.15931 eV 1 --> A + e(128 -128) = 58.18805 eV 1 --> A + e(129 -129) = 59.20162 eV 1 --> A + e(130 -130) = 59.49416 eV 1 --> A + e(131 -131) = 60.04430 eV 1 --> A + e(132 -132) = 60.17505 eV 1 --> A + e(133 -133) = 62.41358 eV 1 --> A + e(134 -134) = 62.63687 eV 1 --> A + e(135 -135) = 64.77488 eV 1 --> A + e(136 -136) = 64.78319 eV 1 --> A + e(137 -137) = 65.57169 eV 1 --> A + e(138 -138) = 65.69329 eV 1 --> A + e(139 -139) = 65.75602 eV 1 --> A + e(140 -140) = 66.05898 eV 1 --> A + e(141 -141) = 66.51503 eV 1 --> A + e(142 -142) = 66.76909 eV 1 --> A + e(143 -143) = 67.04654 eV 1 --> A + e(144 -144) = 67.09276 eV 1 --> A + e(145 -145) = 67.21063 eV 1 --> A + e(146 -146) = 67.22828 eV 1 --> A + e(147 -147) = 67.38088 eV 1 --> A + e(148 -148) = 67.41755 eV 1 --> A + e(149 -149) = 67.47234 eV 1 --> A + e(150 -150) = 67.77752 eV 1 --> A + e(151 -151) = 68.40903 eV 1 --> A + e(152 -152) = 68.79285 eV 1 --> A + e(153 -153) = 69.83960 eV 1 --> A + e(154 -154) = 69.96466 eV 1 --> A + e(155 -155) = 70.11215 eV 1 --> A + e(156 -156) = 70.20533 eV 1 --> A + e(157 -157) = 70.25533 eV 1 --> A + e(158 -158) = 70.57152 eV 1 --> A + e(159 -159) = 72.02898 eV 1 --> A + e(160 -160) = 72.06449 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23333, 0.44583, 0.07083 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.76010 eV 1 --> A + e( 2 - 2) = -5.75951 eV 1 --> A + e( 3 - 3) = -4.79246 eV 1 --> A + e( 4 - 4) = -4.49957 eV 1 --> A + e( 5 - 5) = -1.79215 eV 1 --> A + e( 6 - 6) = -1.29360 eV 1 --> A + e( 7 - 7) = -0.83265 eV 1 --> A + e( 8 - 8) = -0.63245 eV 1 --> A + e( 9 - 9) = 2.16191 eV 1 --> A + e( 10 - 10) = 2.34323 eV 1 --> A + e( 11 - 11) = 2.77576 eV 1 --> A + e( 12 - 12) = 3.22580 eV 1 --> A + e( 13 - 13) = 4.51018 eV 1 --> A + e( 14 - 14) = 4.67720 eV 1 --> A + e( 15 - 15) = 5.22059 eV 1 --> A + e( 16 - 16) = 5.31065 eV 1 --> A + e( 17 - 17) = 5.73793 eV 1 --> A + e( 18 - 18) = 6.02967 eV 1 --> A + e( 19 - 19) = 7.02849 eV 1 --> A + e( 20 - 20) = 7.02963 eV 1 --> A + e( 21 - 21) = 7.50514 eV 1 --> A + e( 22 - 22) = 7.61378 eV 1 --> A + e( 23 - 23) = 7.89732 eV 1 --> A + e( 24 - 24) = 7.96810 eV 1 --> A + e( 25 - 25) = 8.03577 eV 1 --> A + e( 26 - 26) = 8.29409 eV 1 --> A + e( 27 - 27) = 8.66647 eV 1 --> A + e( 28 - 28) = 8.95399 eV 1 --> A + e( 29 - 29) = 9.64725 eV 1 --> A + e( 30 - 30) = 9.72756 eV 1 --> A + e( 31 - 31) = 11.04414 eV 1 --> A + e( 32 - 32) = 11.33189 eV 1 --> A + e( 33 - 33) = 19.67119 eV 1 --> A + e( 34 - 34) = 19.92484 eV 1 --> A + e( 35 - 35) = 20.10938 eV 1 --> A + e( 36 - 36) = 20.38529 eV 1 --> A + e( 37 - 37) = 20.70689 eV 1 --> A + e( 38 - 38) = 21.13650 eV 1 --> A + e( 39 - 39) = 22.46336 eV 1 --> A + e( 40 - 40) = 22.48239 eV 1 --> A + e( 41 - 41) = 22.71481 eV 1 --> A + e( 42 - 42) = 23.06217 eV 1 --> A + e( 43 - 43) = 23.09971 eV 1 --> A + e( 44 - 44) = 23.28705 eV 1 --> A + e( 45 - 45) = 23.80294 eV 1 --> A + e( 46 - 46) = 23.87376 eV 1 --> A + e( 47 - 47) = 24.00620 eV 1 --> A + e( 48 - 48) = 24.11300 eV 1 --> A + e( 49 - 49) = 24.59135 eV 1 --> A + e( 50 - 50) = 24.71226 eV 1 --> A + e( 51 - 51) = 24.92008 eV 1 --> A + e( 52 - 52) = 25.27881 eV 1 --> A + e( 53 - 53) = 25.69837 eV 1 --> A + e( 54 - 54) = 25.71296 eV 1 --> A + e( 55 - 55) = 25.88148 eV 1 --> A + e( 56 - 56) = 25.89403 eV 1 --> A + e( 57 - 57) = 26.05108 eV 1 --> A + e( 58 - 58) = 26.30812 eV 1 --> A + e( 59 - 59) = 27.22067 eV 1 --> A + e( 60 - 60) = 27.36218 eV 1 --> A + e( 61 - 61) = 27.42344 eV 1 --> A + e( 62 - 62) = 27.63785 eV 1 --> A + e( 63 - 63) = 28.20174 eV 1 --> A + e( 64 - 64) = 28.20474 eV 1 --> A + e( 65 - 65) = 30.97003 eV 1 --> A + e( 66 - 66) = 31.35279 eV 1 --> A + e( 67 - 67) = 32.13840 eV 1 --> A + e( 68 - 68) = 32.37715 eV 1 --> A + e( 69 - 69) = 33.87085 eV 1 --> A + e( 70 - 70) = 33.94183 eV 1 --> A + e( 71 - 71) = 34.56923 eV 1 --> A + e( 72 - 72) = 34.70045 eV 1 --> A + e( 73 - 73) = 34.71322 eV 1 --> A + e( 74 - 74) = 34.83560 eV 1 --> A + e( 75 - 75) = 35.03751 eV 1 --> A + e( 76 - 76) = 35.20271 eV 1 --> A + e( 77 - 77) = 36.17861 eV 1 --> A + e( 78 - 78) = 36.36916 eV 1 --> A + e( 79 - 79) = 36.75865 eV 1 --> A + e( 80 - 80) = 36.78647 eV 1 --> A + e( 81 - 81) = 38.02424 eV 1 --> A + e( 82 - 82) = 38.72227 eV 1 --> A + e( 83 - 83) = 39.22523 eV 1 --> A + e( 84 - 84) = 39.83342 eV 1 --> A + e( 85 - 85) = 40.11356 eV 1 --> A + e( 86 - 86) = 40.39901 eV 1 --> A + e( 87 - 87) = 40.39936 eV 1 --> A + e( 88 - 88) = 40.67967 eV 1 --> A + e( 89 - 89) = 43.77867 eV 1 --> A + e( 90 - 90) = 44.27317 eV 1 --> A + e( 91 - 91) = 45.20743 eV 1 --> A + e( 92 - 92) = 45.55749 eV 1 --> A + e( 93 - 93) = 45.84706 eV 1 --> A + e( 94 - 94) = 45.92624 eV 1 --> A + e( 95 - 95) = 46.01764 eV 1 --> A + e( 96 - 96) = 46.40936 eV 1 --> A + e( 97 - 97) = 47.78041 eV 1 --> A + e( 98 - 98) = 48.30467 eV 1 --> A + e( 99 - 99) = 49.20499 eV 1 --> A + e(100 -100) = 49.46283 eV 1 --> A + e(101 -101) = 52.15659 eV 1 --> A + e(102 -102) = 52.51580 eV 1 --> A + e(103 -103) = 52.68308 eV 1 --> A + e(104 -104) = 52.79863 eV 1 --> A + e(105 -105) = 53.27998 eV 1 --> A + e(106 -106) = 53.49437 eV 1 --> A + e(107 -107) = 53.74632 eV 1 --> A + e(108 -108) = 53.83407 eV 1 --> A + e(109 -109) = 54.28746 eV 1 --> A + e(110 -110) = 54.47128 eV 1 --> A + e(111 -111) = 54.52270 eV 1 --> A + e(112 -112) = 54.56239 eV 1 --> A + e(113 -113) = 54.56567 eV 1 --> A + e(114 -114) = 54.73973 eV 1 --> A + e(115 -115) = 54.78935 eV 1 --> A + e(116 -116) = 55.69609 eV 1 --> A + e(117 -117) = 55.99118 eV 1 --> A + e(118 -118) = 56.21574 eV 1 --> A + e(119 -119) = 56.44435 eV 1 --> A + e(120 -120) = 56.98247 eV 1 --> A + e(121 -121) = 57.11952 eV 1 --> A + e(122 -122) = 58.00154 eV 1 --> A + e(123 -123) = 58.04753 eV 1 --> A + e(124 -124) = 58.06034 eV 1 --> A + e(125 -125) = 58.13321 eV 1 --> A + e(126 -126) = 58.14445 eV 1 --> A + e(127 -127) = 58.19440 eV 1 --> A + e(128 -128) = 58.55280 eV 1 --> A + e(129 -129) = 59.05377 eV 1 --> A + e(130 -130) = 59.63395 eV 1 --> A + e(131 -131) = 59.97281 eV 1 --> A + e(132 -132) = 60.23460 eV 1 --> A + e(133 -133) = 62.31098 eV 1 --> A + e(134 -134) = 62.75669 eV 1 --> A + e(135 -135) = 64.69025 eV 1 --> A + e(136 -136) = 64.69384 eV 1 --> A + e(137 -137) = 65.31299 eV 1 --> A + e(138 -138) = 65.75026 eV 1 --> A + e(139 -139) = 65.85827 eV 1 --> A + e(140 -140) = 66.27198 eV 1 --> A + e(141 -141) = 66.40437 eV 1 --> A + e(142 -142) = 66.90577 eV 1 --> A + e(143 -143) = 66.91065 eV 1 --> A + e(144 -144) = 66.97335 eV 1 --> A + e(145 -145) = 67.18580 eV 1 --> A + e(146 -146) = 67.24311 eV 1 --> A + e(147 -147) = 67.25507 eV 1 --> A + e(148 -148) = 67.46906 eV 1 --> A + e(149 -149) = 67.63902 eV 1 --> A + e(150 -150) = 67.95177 eV 1 --> A + e(151 -151) = 68.23952 eV 1 --> A + e(152 -152) = 68.99453 eV 1 --> A + e(153 -153) = 69.70751 eV 1 --> A + e(154 -154) = 69.83301 eV 1 --> A + e(155 -155) = 70.11456 eV 1 --> A + e(156 -156) = 70.25174 eV 1 --> A + e(157 -157) = 70.31342 eV 1 --> A + e(158 -158) = 70.73584 eV 1 --> A + e(159 -159) = 72.01078 eV 1 --> A + e(160 -160) = 72.08151 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 0.45000, 0.07500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.75556 eV 1 --> A + e( 2 - 2) = -5.75467 eV 1 --> A + e( 3 - 3) = -4.86141 eV 1 --> A + e( 4 - 4) = -4.42237 eV 1 --> A + e( 5 - 5) = -1.91753 eV 1 --> A + e( 6 - 6) = -1.17128 eV 1 --> A + e( 7 - 7) = -0.88221 eV 1 --> A + e( 8 - 8) = -0.58290 eV 1 --> A + e( 9 - 9) = 2.12150 eV 1 --> A + e( 10 - 10) = 2.39230 eV 1 --> A + e( 11 - 11) = 2.66917 eV 1 --> A + e( 12 - 12) = 3.34238 eV 1 --> A + e( 13 - 13) = 4.47144 eV 1 --> A + e( 14 - 14) = 4.71954 eV 1 --> A + e( 15 - 15) = 5.20121 eV 1 --> A + e( 16 - 16) = 5.33703 eV 1 --> A + e( 17 - 17) = 5.66559 eV 1 --> A + e( 18 - 18) = 6.10386 eV 1 --> A + e( 19 - 19) = 7.02843 eV 1 --> A + e( 20 - 20) = 7.02948 eV 1 --> A + e( 21 - 21) = 7.37137 eV 1 --> A + e( 22 - 22) = 7.53031 eV 1 --> A + e( 23 - 23) = 7.79417 eV 1 --> A + e( 24 - 24) = 8.06117 eV 1 --> A + e( 25 - 25) = 8.16645 eV 1 --> A + e( 26 - 26) = 8.38616 eV 1 --> A + e( 27 - 27) = 8.59151 eV 1 --> A + e( 28 - 28) = 9.02065 eV 1 --> A + e( 29 - 29) = 9.62225 eV 1 --> A + e( 30 - 30) = 9.74204 eV 1 --> A + e( 31 - 31) = 10.96102 eV 1 --> A + e( 32 - 32) = 11.39224 eV 1 --> A + e( 33 - 33) = 19.57405 eV 1 --> A + e( 34 - 34) = 19.81584 eV 1 --> A + e( 35 - 35) = 20.22948 eV 1 --> A + e( 36 - 36) = 20.50361 eV 1 --> A + e( 37 - 37) = 20.61605 eV 1 --> A + e( 38 - 38) = 21.25747 eV 1 --> A + e( 39 - 39) = 22.45384 eV 1 --> A + e( 40 - 40) = 22.48611 eV 1 --> A + e( 41 - 41) = 22.62911 eV 1 --> A + e( 42 - 42) = 23.00917 eV 1 --> A + e( 43 - 43) = 23.20451 eV 1 --> A + e( 44 - 44) = 23.34225 eV 1 --> A + e( 45 - 45) = 23.75265 eV 1 --> A + e( 46 - 46) = 23.80637 eV 1 --> A + e( 47 - 47) = 24.05617 eV 1 --> A + e( 48 - 48) = 24.16439 eV 1 --> A + e( 49 - 49) = 24.57095 eV 1 --> A + e( 50 - 50) = 24.75158 eV 1 --> A + e( 51 - 51) = 24.81902 eV 1 --> A + e( 52 - 52) = 25.35432 eV 1 --> A + e( 53 - 53) = 25.62735 eV 1 --> A + e( 54 - 54) = 25.66182 eV 1 --> A + e( 55 - 55) = 25.78689 eV 1 --> A + e( 56 - 56) = 25.93669 eV 1 --> A + e( 57 - 57) = 26.13348 eV 1 --> A + e( 58 - 58) = 26.40532 eV 1 --> A + e( 59 - 59) = 27.18432 eV 1 --> A + e( 60 - 60) = 27.37245 eV 1 --> A + e( 61 - 61) = 27.39694 eV 1 --> A + e( 62 - 62) = 27.69525 eV 1 --> A + e( 63 - 63) = 28.16471 eV 1 --> A + e( 64 - 64) = 28.17101 eV 1 --> A + e( 65 - 65) = 30.87654 eV 1 --> A + e( 66 - 66) = 31.44529 eV 1 --> A + e( 67 - 67) = 32.10346 eV 1 --> A + e( 68 - 68) = 32.45757 eV 1 --> A + e( 69 - 69) = 33.84727 eV 1 --> A + e( 70 - 70) = 33.95429 eV 1 --> A + e( 71 - 71) = 34.53171 eV 1 --> A + e( 72 - 72) = 34.68605 eV 1 --> A + e( 73 - 73) = 34.71951 eV 1 --> A + e( 74 - 74) = 34.86909 eV 1 --> A + e( 75 - 75) = 34.99042 eV 1 --> A + e( 76 - 76) = 35.23371 eV 1 --> A + e( 77 - 77) = 36.12038 eV 1 --> A + e( 78 - 78) = 36.40571 eV 1 --> A + e( 79 - 79) = 36.74199 eV 1 --> A + e( 80 - 80) = 36.78220 eV 1 --> A + e( 81 - 81) = 37.87796 eV 1 --> A + e( 82 - 82) = 38.92026 eV 1 --> A + e( 83 - 83) = 39.09134 eV 1 --> A + e( 84 - 84) = 39.99512 eV 1 --> A + e( 85 - 85) = 40.05132 eV 1 --> A + e( 86 - 86) = 40.33119 eV 1 --> A + e( 87 - 87) = 40.47902 eV 1 --> A + e( 88 - 88) = 40.75079 eV 1 --> A + e( 89 - 89) = 43.66786 eV 1 --> A + e( 90 - 90) = 44.40798 eV 1 --> A + e( 91 - 91) = 45.01750 eV 1 --> A + e( 92 - 92) = 45.49021 eV 1 --> A + e( 93 - 93) = 45.91348 eV 1 --> A + e( 94 - 94) = 45.92230 eV 1 --> A + e( 95 - 95) = 46.08663 eV 1 --> A + e( 96 - 96) = 46.49678 eV 1 --> A + e( 97 - 97) = 47.65227 eV 1 --> A + e( 98 - 98) = 48.43641 eV 1 --> A + e( 99 - 99) = 49.15338 eV 1 --> A + e(100 -100) = 49.52920 eV 1 --> A + e(101 -101) = 51.98335 eV 1 --> A + e(102 -102) = 52.50603 eV 1 --> A + e(103 -103) = 52.75583 eV 1 --> A + e(104 -104) = 52.94231 eV 1 --> A + e(105 -105) = 53.21579 eV 1 --> A + e(106 -106) = 53.53874 eV 1 --> A + e(107 -107) = 53.71636 eV 1 --> A + e(108 -108) = 53.84795 eV 1 --> A + e(109 -109) = 54.24053 eV 1 --> A + e(110 -110) = 54.43856 eV 1 --> A + e(111 -111) = 54.52659 eV 1 --> A + e(112 -112) = 54.53113 eV 1 --> A + e(113 -113) = 54.55906 eV 1 --> A + e(114 -114) = 54.65193 eV 1 --> A + e(115 -115) = 54.79759 eV 1 --> A + e(116 -116) = 55.88382 eV 1 --> A + e(117 -117) = 55.94289 eV 1 --> A + e(118 -118) = 56.30497 eV 1 --> A + e(119 -119) = 56.30945 eV 1 --> A + e(120 -120) = 56.79661 eV 1 --> A + e(121 -121) = 57.11216 eV 1 --> A + e(122 -122) = 57.96698 eV 1 --> A + e(123 -123) = 58.01168 eV 1 --> A + e(124 -124) = 58.05041 eV 1 --> A + e(125 -125) = 58.16031 eV 1 --> A + e(126 -126) = 58.18111 eV 1 --> A + e(127 -127) = 58.22935 eV 1 --> A + e(128 -128) = 58.90514 eV 1 --> A + e(129 -129) = 58.93086 eV 1 --> A + e(130 -130) = 59.76793 eV 1 --> A + e(131 -131) = 59.89744 eV 1 --> A + e(132 -132) = 60.28914 eV 1 --> A + e(133 -133) = 62.21563 eV 1 --> A + e(134 -134) = 62.88138 eV 1 --> A + e(135 -135) = 64.55393 eV 1 --> A + e(136 -136) = 64.59179 eV 1 --> A + e(137 -137) = 65.05268 eV 1 --> A + e(138 -138) = 65.83520 eV 1 --> A + e(139 -139) = 65.97931 eV 1 --> A + e(140 -140) = 66.31375 eV 1 --> A + e(141 -141) = 66.44896 eV 1 --> A + e(142 -142) = 66.76198 eV 1 --> A + e(143 -143) = 66.83547 eV 1 --> A + e(144 -144) = 67.02609 eV 1 --> A + e(145 -145) = 67.04704 eV 1 --> A + e(146 -146) = 67.22977 eV 1 --> A + e(147 -147) = 67.26196 eV 1 --> A + e(148 -148) = 67.56004 eV 1 --> A + e(149 -149) = 67.83956 eV 1 --> A + e(150 -150) = 68.09355 eV 1 --> A + e(151 -151) = 68.11799 eV 1 --> A + e(152 -152) = 69.19076 eV 1 --> A + e(153 -153) = 69.57673 eV 1 --> A + e(154 -154) = 69.69466 eV 1 --> A + e(155 -155) = 69.99569 eV 1 --> A + e(156 -156) = 70.39510 eV 1 --> A + e(157 -157) = 70.41281 eV 1 --> A + e(158 -158) = 70.89751 eV 1 --> A + e(159 -159) = 71.99125 eV 1 --> A + e(160 -160) = 72.09859 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21667, 0.45417, 0.07917 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.74914 eV 1 --> A + e( 2 - 2) = -5.74796 eV 1 --> A + e( 3 - 3) = -4.92863 eV 1 --> A + e( 4 - 4) = -4.34329 eV 1 --> A + e( 5 - 5) = -2.04258 eV 1 --> A + e( 6 - 6) = -1.05057 eV 1 --> A + e( 7 - 7) = -0.93130 eV 1 --> A + e( 8 - 8) = -0.53394 eV 1 --> A + e( 9 - 9) = 2.08399 eV 1 --> A + e( 10 - 10) = 2.44170 eV 1 --> A + e( 11 - 11) = 2.56594 eV 1 --> A + e( 12 - 12) = 3.46023 eV 1 --> A + e( 13 - 13) = 4.43447 eV 1 --> A + e( 14 - 14) = 4.76170 eV 1 --> A + e( 15 - 15) = 5.18254 eV 1 --> A + e( 16 - 16) = 5.36643 eV 1 --> A + e( 17 - 17) = 5.59351 eV 1 --> A + e( 18 - 18) = 6.17872 eV 1 --> A + e( 19 - 19) = 7.02840 eV 1 --> A + e( 20 - 20) = 7.02881 eV 1 --> A + e( 21 - 21) = 7.23851 eV 1 --> A + e( 22 - 22) = 7.44925 eV 1 --> A + e( 23 - 23) = 7.69035 eV 1 --> A + e( 24 - 24) = 8.15523 eV 1 --> A + e( 25 - 25) = 8.29577 eV 1 --> A + e( 26 - 26) = 8.47408 eV 1 --> A + e( 27 - 27) = 8.51604 eV 1 --> A + e( 28 - 28) = 9.08448 eV 1 --> A + e( 29 - 29) = 9.59576 eV 1 --> A + e( 30 - 30) = 9.75400 eV 1 --> A + e( 31 - 31) = 10.87405 eV 1 --> A + e( 32 - 32) = 11.44729 eV 1 --> A + e( 33 - 33) = 19.48240 eV 1 --> A + e( 34 - 34) = 19.71033 eV 1 --> A + e( 35 - 35) = 20.35385 eV 1 --> A + e( 36 - 36) = 20.53174 eV 1 --> A + e( 37 - 37) = 20.62183 eV 1 --> A + e( 38 - 38) = 21.38279 eV 1 --> A + e( 39 - 39) = 22.43999 eV 1 --> A + e( 40 - 40) = 22.49048 eV 1 --> A + e( 41 - 41) = 22.54834 eV 1 --> A + e( 42 - 42) = 22.96022 eV 1 --> A + e( 43 - 43) = 23.31199 eV 1 --> A + e( 44 - 44) = 23.39589 eV 1 --> A + e( 45 - 45) = 23.70341 eV 1 --> A + e( 46 - 46) = 23.73661 eV 1 --> A + e( 47 - 47) = 24.10509 eV 1 --> A + e( 48 - 48) = 24.21192 eV 1 --> A + e( 49 - 49) = 24.55472 eV 1 --> A + e( 50 - 50) = 24.71488 eV 1 --> A + e( 51 - 51) = 24.79484 eV 1 --> A + e( 52 - 52) = 25.42227 eV 1 --> A + e( 53 - 53) = 25.54140 eV 1 --> A + e( 54 - 54) = 25.62954 eV 1 --> A + e( 55 - 55) = 25.67843 eV 1 --> A + e( 56 - 56) = 25.99440 eV 1 --> A + e( 57 - 57) = 26.21605 eV 1 --> A + e( 58 - 58) = 26.49876 eV 1 --> A + e( 59 - 59) = 27.14847 eV 1 --> A + e( 60 - 60) = 27.32528 eV 1 --> A + e( 61 - 61) = 27.42932 eV 1 --> A + e( 62 - 62) = 27.75251 eV 1 --> A + e( 63 - 63) = 28.11306 eV 1 --> A + e( 64 - 64) = 28.12500 eV 1 --> A + e( 65 - 65) = 30.78363 eV 1 --> A + e( 66 - 66) = 31.53746 eV 1 --> A + e( 67 - 67) = 32.07898 eV 1 --> A + e( 68 - 68) = 32.54748 eV 1 --> A + e( 69 - 69) = 33.82145 eV 1 --> A + e( 70 - 70) = 33.96421 eV 1 --> A + e( 71 - 71) = 34.49310 eV 1 --> A + e( 72 - 72) = 34.66040 eV 1 --> A + e( 73 - 73) = 34.72390 eV 1 --> A + e( 74 - 74) = 34.90349 eV 1 --> A + e( 75 - 75) = 34.95592 eV 1 --> A + e( 76 - 76) = 35.26007 eV 1 --> A + e( 77 - 77) = 36.05898 eV 1 --> A + e( 78 - 78) = 36.43543 eV 1 --> A + e( 79 - 79) = 36.72334 eV 1 --> A + e( 80 - 80) = 36.77186 eV 1 --> A + e( 81 - 81) = 37.74446 eV 1 --> A + e( 82 - 82) = 38.96561 eV 1 --> A + e( 83 - 83) = 39.12541 eV 1 --> A + e( 84 - 84) = 39.99290 eV 1 --> A + e( 85 - 85) = 40.15826 eV 1 --> A + e( 86 - 86) = 40.26404 eV 1 --> A + e( 87 - 87) = 40.56191 eV 1 --> A + e( 88 - 88) = 40.82219 eV 1 --> A + e( 89 - 89) = 43.56313 eV 1 --> A + e( 90 - 90) = 44.54674 eV 1 --> A + e( 91 - 91) = 44.82658 eV 1 --> A + e( 92 - 92) = 45.42644 eV 1 --> A + e( 93 - 93) = 45.80919 eV 1 --> A + e( 94 - 94) = 45.99780 eV 1 --> A + e( 95 - 95) = 46.23556 eV 1 --> A + e( 96 - 96) = 46.57843 eV 1 --> A + e( 97 - 97) = 47.52588 eV 1 --> A + e( 98 - 98) = 48.56714 eV 1 --> A + e( 99 - 99) = 49.11208 eV 1 --> A + e(100 -100) = 49.59229 eV 1 --> A + e(101 -101) = 51.80634 eV 1 --> A + e(102 -102) = 52.50924 eV 1 --> A + e(103 -103) = 52.84064 eV 1 --> A + e(104 -104) = 53.07835 eV 1 --> A + e(105 -105) = 53.14737 eV 1 --> A + e(106 -106) = 53.58066 eV 1 --> A + e(107 -107) = 53.68313 eV 1 --> A + e(108 -108) = 53.85862 eV 1 --> A + e(109 -109) = 54.20241 eV 1 --> A + e(110 -110) = 54.33300 eV 1 --> A + e(111 -111) = 54.39050 eV 1 --> A + e(112 -112) = 54.50579 eV 1 --> A + e(113 -113) = 54.52971 eV 1 --> A + e(114 -114) = 54.74224 eV 1 --> A + e(115 -115) = 54.86038 eV 1 --> A + e(116 -116) = 55.89497 eV 1 --> A + e(117 -117) = 56.02229 eV 1 --> A + e(118 -118) = 56.16469 eV 1 --> A + e(119 -119) = 56.44891 eV 1 --> A + e(120 -120) = 56.49593 eV 1 --> A + e(121 -121) = 57.23914 eV 1 --> A + e(122 -122) = 57.93304 eV 1 --> A + e(123 -123) = 57.97547 eV 1 --> A + e(124 -124) = 58.04507 eV 1 --> A + e(125 -125) = 58.18849 eV 1 --> A + e(126 -126) = 58.21795 eV 1 --> A + e(127 -127) = 58.26395 eV 1 --> A + e(128 -128) = 58.76006 eV 1 --> A + e(129 -129) = 59.31477 eV 1 --> A + e(130 -130) = 59.81746 eV 1 --> A + e(131 -131) = 59.89398 eV 1 --> A + e(132 -132) = 60.33949 eV 1 --> A + e(133 -133) = 62.12809 eV 1 --> A + e(134 -134) = 63.01002 eV 1 --> A + e(135 -135) = 64.39394 eV 1 --> A + e(136 -136) = 64.48240 eV 1 --> A + e(137 -137) = 64.79524 eV 1 --> A + e(138 -138) = 65.90121 eV 1 --> A + e(139 -139) = 66.10508 eV 1 --> A + e(140 -140) = 66.27252 eV 1 --> A + e(141 -141) = 66.49484 eV 1 --> A + e(142 -142) = 66.68529 eV 1 --> A + e(143 -143) = 66.69678 eV 1 --> A + e(144 -144) = 66.83519 eV 1 --> A + e(145 -145) = 67.19058 eV 1 --> A + e(146 -146) = 67.23878 eV 1 --> A + e(147 -147) = 67.28539 eV 1 --> A + e(148 -148) = 67.64069 eV 1 --> A + e(149 -149) = 67.97796 eV 1 --> A + e(150 -150) = 68.07130 eV 1 --> A + e(151 -151) = 68.27760 eV 1 --> A + e(152 -152) = 69.36467 eV 1 --> A + e(153 -153) = 69.44798 eV 1 --> A + e(154 -154) = 69.55023 eV 1 --> A + e(155 -155) = 69.91541 eV 1 --> A + e(156 -156) = 70.50309 eV 1 --> A + e(157 -157) = 70.54049 eV 1 --> A + e(158 -158) = 71.05172 eV 1 --> A + e(159 -159) = 71.97098 eV 1 --> A + e(160 -160) = 72.03251 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20833, 0.45833, 0.08333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.74084 eV 1 --> A + e( 2 - 2) = -5.73938 eV 1 --> A + e( 3 - 3) = -4.99411 eV 1 --> A + e( 4 - 4) = -4.26257 eV 1 --> A + e( 5 - 5) = -2.16739 eV 1 --> A + e( 6 - 6) = -0.97961 eV 1 --> A + e( 7 - 7) = -0.93206 eV 1 --> A + e( 8 - 8) = -0.48553 eV 1 --> A + e( 9 - 9) = 2.04925 eV 1 --> A + e( 10 - 10) = 2.46650 eV 1 --> A + e( 11 - 11) = 2.49189 eV 1 --> A + e( 12 - 12) = 3.57821 eV 1 --> A + e( 13 - 13) = 4.39984 eV 1 --> A + e( 14 - 14) = 4.80289 eV 1 --> A + e( 15 - 15) = 5.16456 eV 1 --> A + e( 16 - 16) = 5.39829 eV 1 --> A + e( 17 - 17) = 5.52086 eV 1 --> A + e( 18 - 18) = 6.25427 eV 1 --> A + e( 19 - 19) = 7.02739 eV 1 --> A + e( 20 - 20) = 7.02887 eV 1 --> A + e( 21 - 21) = 7.10673 eV 1 --> A + e( 22 - 22) = 7.37105 eV 1 --> A + e( 23 - 23) = 7.58710 eV 1 --> A + e( 24 - 24) = 8.25027 eV 1 --> A + e( 25 - 25) = 8.42344 eV 1 --> A + e( 26 - 26) = 8.44052 eV 1 --> A + e( 27 - 27) = 8.55793 eV 1 --> A + e( 28 - 28) = 9.14531 eV 1 --> A + e( 29 - 29) = 9.56771 eV 1 --> A + e( 30 - 30) = 9.76335 eV 1 --> A + e( 31 - 31) = 10.78364 eV 1 --> A + e( 32 - 32) = 11.49716 eV 1 --> A + e( 33 - 33) = 19.39652 eV 1 --> A + e( 34 - 34) = 19.60883 eV 1 --> A + e( 35 - 35) = 20.45515 eV 1 --> A + e( 36 - 36) = 20.48147 eV 1 --> A + e( 37 - 37) = 20.73929 eV 1 --> A + e( 38 - 38) = 21.51188 eV 1 --> A + e( 39 - 39) = 22.42012 eV 1 --> A + e( 40 - 40) = 22.47330 eV 1 --> A + e( 41 - 41) = 22.49588 eV 1 --> A + e( 42 - 42) = 22.91673 eV 1 --> A + e( 43 - 43) = 23.42181 eV 1 --> A + e( 44 - 44) = 23.44752 eV 1 --> A + e( 45 - 45) = 23.65648 eV 1 --> A + e( 46 - 46) = 23.66420 eV 1 --> A + e( 47 - 47) = 24.15334 eV 1 --> A + e( 48 - 48) = 24.25534 eV 1 --> A + e( 49 - 49) = 24.54280 eV 1 --> A + e( 50 - 50) = 24.60872 eV 1 --> A + e( 51 - 51) = 24.84168 eV 1 --> A + e( 52 - 52) = 25.45517 eV 1 --> A + e( 53 - 53) = 25.48412 eV 1 --> A + e( 54 - 54) = 25.57071 eV 1 --> A + e( 55 - 55) = 25.60019 eV 1 --> A + e( 56 - 56) = 26.05656 eV 1 --> A + e( 57 - 57) = 26.29885 eV 1 --> A + e( 58 - 58) = 26.58775 eV 1 --> A + e( 59 - 59) = 27.11204 eV 1 --> A + e( 60 - 60) = 27.28162 eV 1 --> A + e( 61 - 61) = 27.46059 eV 1 --> A + e( 62 - 62) = 27.80942 eV 1 --> A + e( 63 - 63) = 28.04747 eV 1 --> A + e( 64 - 64) = 28.06762 eV 1 --> A + e( 65 - 65) = 30.69495 eV 1 --> A + e( 66 - 66) = 31.62749 eV 1 --> A + e( 67 - 67) = 32.06557 eV 1 --> A + e( 68 - 68) = 32.64210 eV 1 --> A + e( 69 - 69) = 33.79368 eV 1 --> A + e( 70 - 70) = 33.97352 eV 1 --> A + e( 71 - 71) = 34.45359 eV 1 --> A + e( 72 - 72) = 34.63640 eV 1 --> A + e( 73 - 73) = 34.70248 eV 1 --> A + e( 74 - 74) = 34.93867 eV 1 --> A + e( 75 - 75) = 34.93959 eV 1 --> A + e( 76 - 76) = 35.28188 eV 1 --> A + e( 77 - 77) = 35.99330 eV 1 --> A + e( 78 - 78) = 36.46172 eV 1 --> A + e( 79 - 79) = 36.70284 eV 1 --> A + e( 80 - 80) = 36.75606 eV 1 --> A + e( 81 - 81) = 37.62437 eV 1 --> A + e( 82 - 82) = 38.85108 eV 1 --> A + e( 83 - 83) = 39.33659 eV 1 --> A + e( 84 - 84) = 39.93803 eV 1 --> A + e( 85 - 85) = 40.19748 eV 1 --> A + e( 86 - 86) = 40.32040 eV 1 --> A + e( 87 - 87) = 40.64714 eV 1 --> A + e( 88 - 88) = 40.89332 eV 1 --> A + e( 89 - 89) = 43.46521 eV 1 --> A + e( 90 - 90) = 44.63614 eV 1 --> A + e( 91 - 91) = 44.68928 eV 1 --> A + e( 92 - 92) = 45.36681 eV 1 --> A + e( 93 - 93) = 45.70624 eV 1 --> A + e( 94 - 94) = 46.07311 eV 1 --> A + e( 95 - 95) = 46.37067 eV 1 --> A + e( 96 - 96) = 46.65432 eV 1 --> A + e( 97 - 97) = 47.40152 eV 1 --> A + e( 98 - 98) = 48.69605 eV 1 --> A + e( 99 - 99) = 49.08396 eV 1 --> A + e(100 -100) = 49.65018 eV 1 --> A + e(101 -101) = 51.62611 eV 1 --> A + e(102 -102) = 52.52534 eV 1 --> A + e(103 -103) = 52.93687 eV 1 --> A + e(104 -104) = 53.07574 eV 1 --> A + e(105 -105) = 53.20612 eV 1 --> A + e(106 -106) = 53.62184 eV 1 --> A + e(107 -107) = 53.64628 eV 1 --> A + e(108 -108) = 53.86630 eV 1 --> A + e(109 -109) = 54.11339 eV 1 --> A + e(110 -110) = 54.17471 eV 1 --> A + e(111 -111) = 54.32149 eV 1 --> A + e(112 -112) = 54.48439 eV 1 --> A + e(113 -113) = 54.53279 eV 1 --> A + e(114 -114) = 54.83494 eV 1 --> A + e(115 -115) = 54.92788 eV 1 --> A + e(116 -116) = 55.84712 eV 1 --> A + e(117 -117) = 56.02245 eV 1 --> A + e(118 -118) = 56.11023 eV 1 --> A + e(119 -119) = 56.22401 eV 1 --> A + e(120 -120) = 56.63435 eV 1 --> A + e(121 -121) = 57.36309 eV 1 --> A + e(122 -122) = 57.90093 eV 1 --> A + e(123 -123) = 57.93958 eV 1 --> A + e(124 -124) = 58.04413 eV 1 --> A + e(125 -125) = 58.21945 eV 1 --> A + e(126 -126) = 58.25485 eV 1 --> A + e(127 -127) = 58.29808 eV 1 --> A + e(128 -128) = 58.61856 eV 1 --> A + e(129 -129) = 59.70303 eV 1 --> A + e(130 -130) = 59.73294 eV 1 --> A + e(131 -131) = 60.01055 eV 1 --> A + e(132 -132) = 60.38447 eV 1 --> A + e(133 -133) = 62.04933 eV 1 --> A + e(134 -134) = 63.14340 eV 1 --> A + e(135 -135) = 64.22271 eV 1 --> A + e(136 -136) = 64.37442 eV 1 --> A + e(137 -137) = 64.54451 eV 1 --> A + e(138 -138) = 65.89617 eV 1 --> A + e(139 -139) = 66.22921 eV 1 --> A + e(140 -140) = 66.32214 eV 1 --> A + e(141 -141) = 66.32916 eV 1 --> A + e(142 -142) = 66.52532 eV 1 --> A + e(143 -143) = 66.64026 eV 1 --> A + e(144 -144) = 66.79978 eV 1 --> A + e(145 -145) = 67.25570 eV 1 --> A + e(146 -146) = 67.31378 eV 1 --> A + e(147 -147) = 67.33531 eV 1 --> A + e(148 -148) = 67.69416 eV 1 --> A + e(149 -149) = 67.90882 eV 1 --> A + e(150 -150) = 68.32897 eV 1 --> A + e(151 -151) = 68.42718 eV 1 --> A + e(152 -152) = 69.32107 eV 1 --> A + e(153 -153) = 69.40049 eV 1 --> A + e(154 -154) = 69.47678 eV 1 --> A + e(155 -155) = 69.91141 eV 1 --> A + e(156 -156) = 70.58440 eV 1 --> A + e(157 -157) = 70.68925 eV 1 --> A + e(158 -158) = 71.19423 eV 1 --> A + e(159 -159) = 71.87909 eV 1 --> A + e(160 -160) = 71.94939 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.46250, 0.08750 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.73074 eV 1 --> A + e( 2 - 2) = -5.72899 eV 1 --> A + e( 3 - 3) = -5.05777 eV 1 --> A + e( 4 - 4) = -4.18023 eV 1 --> A + e( 5 - 5) = -2.29148 eV 1 --> A + e( 6 - 6) = -1.02740 eV 1 --> A + e( 7 - 7) = -0.81649 eV 1 --> A + e( 8 - 8) = -0.43816 eV 1 --> A + e( 9 - 9) = 2.01758 eV 1 --> A + e( 10 - 10) = 2.37180 eV 1 --> A + e( 11 - 11) = 2.54201 eV 1 --> A + e( 12 - 12) = 3.69678 eV 1 --> A + e( 13 - 13) = 4.36783 eV 1 --> A + e( 14 - 14) = 4.84234 eV 1 --> A + e( 15 - 15) = 5.14725 eV 1 --> A + e( 16 - 16) = 5.43304 eV 1 --> A + e( 17 - 17) = 5.44758 eV 1 --> A + e( 18 - 18) = 6.33059 eV 1 --> A + e( 19 - 19) = 6.97588 eV 1 --> A + e( 20 - 20) = 7.02490 eV 1 --> A + e( 21 - 21) = 7.02968 eV 1 --> A + e( 22 - 22) = 7.29590 eV 1 --> A + e( 23 - 23) = 7.48471 eV 1 --> A + e( 24 - 24) = 8.34650 eV 1 --> A + e( 25 - 25) = 8.36560 eV 1 --> A + e( 26 - 26) = 8.54943 eV 1 --> A + e( 27 - 27) = 8.63697 eV 1 --> A + e( 28 - 28) = 9.20250 eV 1 --> A + e( 29 - 29) = 9.53834 eV 1 --> A + e( 30 - 30) = 9.77010 eV 1 --> A + e( 31 - 31) = 10.68990 eV 1 --> A + e( 32 - 32) = 11.54091 eV 1 --> A + e( 33 - 33) = 19.31670 eV 1 --> A + e( 34 - 34) = 19.51168 eV 1 --> A + e( 35 - 35) = 20.38638 eV 1 --> A + e( 36 - 36) = 20.61207 eV 1 --> A + e( 37 - 37) = 20.85409 eV 1 --> A + e( 38 - 38) = 21.64389 eV 1 --> A + e( 39 - 39) = 22.39330 eV 1 --> A + e( 40 - 40) = 22.40341 eV 1 --> A + e( 41 - 41) = 22.50237 eV 1 --> A + e( 42 - 42) = 22.88094 eV 1 --> A + e( 43 - 43) = 23.49686 eV 1 --> A + e( 44 - 44) = 23.53329 eV 1 --> A + e( 45 - 45) = 23.58950 eV 1 --> A + e( 46 - 46) = 23.61153 eV 1 --> A + e( 47 - 47) = 24.20035 eV 1 --> A + e( 48 - 48) = 24.29439 eV 1 --> A + e( 49 - 49) = 24.50075 eV 1 --> A + e( 50 - 50) = 24.53602 eV 1 --> A + e( 51 - 51) = 24.89206 eV 1 --> A + e( 52 - 52) = 25.36908 eV 1 --> A + e( 53 - 53) = 25.46301 eV 1 --> A + e( 54 - 54) = 25.53707 eV 1 --> A + e( 55 - 55) = 25.57453 eV 1 --> A + e( 56 - 56) = 26.12250 eV 1 --> A + e( 57 - 57) = 26.37982 eV 1 --> A + e( 58 - 58) = 26.67155 eV 1 --> A + e( 59 - 59) = 27.07562 eV 1 --> A + e( 60 - 60) = 27.23940 eV 1 --> A + e( 61 - 61) = 27.49008 eV 1 --> A + e( 62 - 62) = 27.86628 eV 1 --> A + e( 63 - 63) = 27.97012 eV 1 --> A + e( 64 - 64) = 28.00002 eV 1 --> A + e( 65 - 65) = 30.60974 eV 1 --> A + e( 66 - 66) = 31.71475 eV 1 --> A + e( 67 - 67) = 32.06176 eV 1 --> A + e( 68 - 68) = 32.74336 eV 1 --> A + e( 69 - 69) = 33.76439 eV 1 --> A + e( 70 - 70) = 33.98107 eV 1 --> A + e( 71 - 71) = 34.41350 eV 1 --> A + e( 72 - 72) = 34.61421 eV 1 --> A + e( 73 - 73) = 34.65241 eV 1 --> A + e( 74 - 74) = 34.94512 eV 1 --> A + e( 75 - 75) = 34.97393 eV 1 --> A + e( 76 - 76) = 35.29957 eV 1 --> A + e( 77 - 77) = 35.92545 eV 1 --> A + e( 78 - 78) = 36.48291 eV 1 --> A + e( 79 - 79) = 36.68049 eV 1 --> A + e( 80 - 80) = 36.73476 eV 1 --> A + e( 81 - 81) = 37.51791 eV 1 --> A + e( 82 - 82) = 38.74753 eV 1 --> A + e( 83 - 83) = 39.55190 eV 1 --> A + e( 84 - 84) = 39.88665 eV 1 --> A + e( 85 - 85) = 40.13208 eV 1 --> A + e( 86 - 86) = 40.48016 eV 1 --> A + e( 87 - 87) = 40.73399 eV 1 --> A + e( 88 - 88) = 40.96349 eV 1 --> A + e( 89 - 89) = 43.37495 eV 1 --> A + e( 90 - 90) = 44.44778 eV 1 --> A + e( 91 - 91) = 44.83561 eV 1 --> A + e( 92 - 92) = 45.31170 eV 1 --> A + e( 93 - 93) = 45.60570 eV 1 --> A + e( 94 - 94) = 46.14838 eV 1 --> A + e( 95 - 95) = 46.48835 eV 1 --> A + e( 96 - 96) = 46.72253 eV 1 --> A + e( 97 - 97) = 47.27939 eV 1 --> A + e( 98 - 98) = 48.82192 eV 1 --> A + e( 99 - 99) = 49.07122 eV 1 --> A + e(100 -100) = 49.70099 eV 1 --> A + e(101 -101) = 51.44331 eV 1 --> A + e(102 -102) = 52.55410 eV 1 --> A + e(103 -103) = 53.00187 eV 1 --> A + e(104 -104) = 53.04413 eV 1 --> A + e(105 -105) = 53.32508 eV 1 --> A + e(106 -106) = 53.60413 eV 1 --> A + e(107 -107) = 53.66146 eV 1 --> A + e(108 -108) = 53.87116 eV 1 --> A + e(109 -109) = 53.90353 eV 1 --> A + e(110 -110) = 54.15485 eV 1 --> A + e(111 -111) = 54.22595 eV 1 --> A + e(112 -112) = 54.46895 eV 1 --> A + e(113 -113) = 54.53648 eV 1 --> A + e(114 -114) = 54.92843 eV 1 --> A + e(115 -115) = 54.99932 eV 1 --> A + e(116 -116) = 55.79868 eV 1 --> A + e(117 -117) = 55.87855 eV 1 --> A + e(118 -118) = 55.98829 eV 1 --> A + e(119 -119) = 56.16641 eV 1 --> A + e(120 -120) = 56.84402 eV 1 --> A + e(121 -121) = 57.48413 eV 1 --> A + e(122 -122) = 57.86679 eV 1 --> A + e(123 -123) = 57.90306 eV 1 --> A + e(124 -124) = 58.04666 eV 1 --> A + e(125 -125) = 58.25269 eV 1 --> A + e(126 -126) = 58.29171 eV 1 --> A + e(127 -127) = 58.33225 eV 1 --> A + e(128 -128) = 58.48223 eV 1 --> A + e(129 -129) = 59.64378 eV 1 --> A + e(130 -130) = 60.09460 eV 1 --> A + e(131 -131) = 60.11759 eV 1 --> A + e(132 -132) = 60.42368 eV 1 --> A + e(133 -133) = 61.98040 eV 1 --> A + e(134 -134) = 63.28054 eV 1 --> A + e(135 -135) = 64.04803 eV 1 --> A + e(136 -136) = 64.27230 eV 1 --> A + e(137 -137) = 64.30359 eV 1 --> A + e(138 -138) = 65.83387 eV 1 --> A + e(139 -139) = 66.11667 eV 1 --> A + e(140 -140) = 66.34778 eV 1 --> A + e(141 -141) = 66.35767 eV 1 --> A + e(142 -142) = 66.44034 eV 1 --> A + e(143 -143) = 66.44377 eV 1 --> A + e(144 -144) = 66.91296 eV 1 --> A + e(145 -145) = 67.27921 eV 1 --> A + e(146 -146) = 67.34449 eV 1 --> A + e(147 -147) = 67.47898 eV 1 --> A + e(148 -148) = 67.69135 eV 1 --> A + e(149 -149) = 67.91350 eV 1 --> A + e(150 -150) = 68.56583 eV 1 --> A + e(151 -151) = 68.60298 eV 1 --> A + e(152 -152) = 69.19560 eV 1 --> A + e(153 -153) = 69.24616 eV 1 --> A + e(154 -154) = 69.50383 eV 1 --> A + e(155 -155) = 70.01019 eV 1 --> A + e(156 -156) = 70.65668 eV 1 --> A + e(157 -157) = 70.83993 eV 1 --> A + e(158 -158) = 71.32179 eV 1 --> A + e(159 -159) = 71.73147 eV 1 --> A + e(160 -160) = 71.92461 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19167, 0.46667, 0.09167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.71878 eV 1 --> A + e( 2 - 2) = -5.71674 eV 1 --> A + e( 3 - 3) = -5.11973 eV 1 --> A + e( 4 - 4) = -4.09630 eV 1 --> A + e( 5 - 5) = -2.41512 eV 1 --> A + e( 6 - 6) = -1.07449 eV 1 --> A + e( 7 - 7) = -0.70468 eV 1 --> A + e( 8 - 8) = -0.39210 eV 1 --> A + e( 9 - 9) = 1.98934 eV 1 --> A + e( 10 - 10) = 2.28275 eV 1 --> A + e( 11 - 11) = 2.59161 eV 1 --> A + e( 12 - 12) = 3.81522 eV 1 --> A + e( 13 - 13) = 4.33896 eV 1 --> A + e( 14 - 14) = 4.87943 eV 1 --> A + e( 15 - 15) = 5.12998 eV 1 --> A + e( 16 - 16) = 5.37345 eV 1 --> A + e( 17 - 17) = 5.47106 eV 1 --> A + e( 18 - 18) = 6.40765 eV 1 --> A + e( 19 - 19) = 6.84721 eV 1 --> A + e( 20 - 20) = 7.02088 eV 1 --> A + e( 21 - 21) = 7.03081 eV 1 --> A + e( 22 - 22) = 7.22382 eV 1 --> A + e( 23 - 23) = 7.38439 eV 1 --> A + e( 24 - 24) = 8.29134 eV 1 --> A + e( 25 - 25) = 8.44358 eV 1 --> A + e( 26 - 26) = 8.67216 eV 1 --> A + e( 27 - 27) = 8.71100 eV 1 --> A + e( 28 - 28) = 9.25592 eV 1 --> A + e( 29 - 29) = 9.50781 eV 1 --> A + e( 30 - 30) = 9.77409 eV 1 --> A + e( 31 - 31) = 10.59338 eV 1 --> A + e( 32 - 32) = 11.57865 eV 1 --> A + e( 33 - 33) = 19.24297 eV 1 --> A + e( 34 - 34) = 19.41890 eV 1 --> A + e( 35 - 35) = 20.32587 eV 1 --> A + e( 36 - 36) = 20.74560 eV 1 --> A + e( 37 - 37) = 20.96628 eV 1 --> A + e( 38 - 38) = 21.77788 eV 1 --> A + e( 39 - 39) = 22.33901 eV 1 --> A + e( 40 - 40) = 22.35820 eV 1 --> A + e( 41 - 41) = 22.51010 eV 1 --> A + e( 42 - 42) = 22.85328 eV 1 --> A + e( 43 - 43) = 23.51276 eV 1 --> A + e( 44 - 44) = 23.54315 eV 1 --> A + e( 45 - 45) = 23.56905 eV 1 --> A + e( 46 - 46) = 23.64661 eV 1 --> A + e( 47 - 47) = 24.24562 eV 1 --> A + e( 48 - 48) = 24.32891 eV 1 --> A + e( 49 - 49) = 24.39234 eV 1 --> A + e( 50 - 50) = 24.53302 eV 1 --> A + e( 51 - 51) = 24.94597 eV 1 --> A + e( 52 - 52) = 25.28151 eV 1 --> A + e( 53 - 53) = 25.35627 eV 1 --> A + e( 54 - 54) = 25.55284 eV 1 --> A + e( 55 - 55) = 25.58232 eV 1 --> A + e( 56 - 56) = 26.19257 eV 1 --> A + e( 57 - 57) = 26.46111 eV 1 --> A + e( 58 - 58) = 26.74939 eV 1 --> A + e( 59 - 59) = 27.03942 eV 1 --> A + e( 60 - 60) = 27.19946 eV 1 --> A + e( 61 - 61) = 27.51730 eV 1 --> A + e( 62 - 62) = 27.88001 eV 1 --> A + e( 63 - 63) = 27.91949 eV 1 --> A + e( 64 - 64) = 27.92384 eV 1 --> A + e( 65 - 65) = 30.52981 eV 1 --> A + e( 66 - 66) = 31.79890 eV 1 --> A + e( 67 - 67) = 32.06746 eV 1 --> A + e( 68 - 68) = 32.84724 eV 1 --> A + e( 69 - 69) = 33.73418 eV 1 --> A + e( 70 - 70) = 33.98831 eV 1 --> A + e( 71 - 71) = 34.37263 eV 1 --> A + e( 72 - 72) = 34.58184 eV 1 --> A + e( 73 - 73) = 34.59323 eV 1 --> A + e( 74 - 74) = 34.96488 eV 1 --> A + e( 75 - 75) = 35.00983 eV 1 --> A + e( 76 - 76) = 35.31274 eV 1 --> A + e( 77 - 77) = 35.85535 eV 1 --> A + e( 78 - 78) = 36.49908 eV 1 --> A + e( 79 - 79) = 36.65670 eV 1 --> A + e( 80 - 80) = 36.70664 eV 1 --> A + e( 81 - 81) = 37.42512 eV 1 --> A + e( 82 - 82) = 38.65527 eV 1 --> A + e( 83 - 83) = 39.77028 eV 1 --> A + e( 84 - 84) = 39.83859 eV 1 --> A + e( 85 - 85) = 40.06729 eV 1 --> A + e( 86 - 86) = 40.63571 eV 1 --> A + e( 87 - 87) = 40.82138 eV 1 --> A + e( 88 - 88) = 41.03292 eV 1 --> A + e( 89 - 89) = 43.29356 eV 1 --> A + e( 90 - 90) = 44.26321 eV 1 --> A + e( 91 - 91) = 44.98506 eV 1 --> A + e( 92 - 92) = 45.26169 eV 1 --> A + e( 93 - 93) = 45.50923 eV 1 --> A + e( 94 - 94) = 46.22225 eV 1 --> A + e( 95 - 95) = 46.58724 eV 1 --> A + e( 96 - 96) = 46.78344 eV 1 --> A + e( 97 - 97) = 47.15932 eV 1 --> A + e( 98 - 98) = 48.94330 eV 1 --> A + e( 99 - 99) = 49.07666 eV 1 --> A + e(100 -100) = 49.74248 eV 1 --> A + e(101 -101) = 51.25850 eV 1 --> A + e(102 -102) = 52.59512 eV 1 --> A + e(103 -103) = 52.92674 eV 1 --> A + e(104 -104) = 53.16189 eV 1 --> A + e(105 -105) = 53.43489 eV 1 --> A + e(106 -106) = 53.54805 eV 1 --> A + e(107 -107) = 53.70016 eV 1 --> A + e(108 -108) = 53.71407 eV 1 --> A + e(109 -109) = 53.87228 eV 1 --> A + e(110 -110) = 54.09858 eV 1 --> A + e(111 -111) = 54.14289 eV 1 --> A + e(112 -112) = 54.45789 eV 1 --> A + e(113 -113) = 54.54146 eV 1 --> A + e(114 -114) = 55.02136 eV 1 --> A + e(115 -115) = 55.07395 eV 1 --> A + e(116 -116) = 55.73302 eV 1 --> A + e(117 -117) = 55.75007 eV 1 --> A + e(118 -118) = 55.79383 eV 1 --> A + e(119 -119) = 56.20409 eV 1 --> A + e(120 -120) = 57.06196 eV 1 --> A + e(121 -121) = 57.60030 eV 1 --> A + e(122 -122) = 57.83443 eV 1 --> A + e(123 -123) = 57.86675 eV 1 --> A + e(124 -124) = 58.05339 eV 1 --> A + e(125 -125) = 58.28696 eV 1 --> A + e(126 -126) = 58.32640 eV 1 --> A + e(127 -127) = 58.35229 eV 1 --> A + e(128 -128) = 58.36525 eV 1 --> A + e(129 -129) = 59.54910 eV 1 --> A + e(130 -130) = 60.21126 eV 1 --> A + e(131 -131) = 60.45638 eV 1 --> A + e(132 -132) = 60.48863 eV 1 --> A + e(133 -133) = 61.92266 eV 1 --> A + e(134 -134) = 63.42147 eV 1 --> A + e(135 -135) = 63.87528 eV 1 --> A + e(136 -136) = 64.07502 eV 1 --> A + e(137 -137) = 64.17960 eV 1 --> A + e(138 -138) = 65.75209 eV 1 --> A + e(139 -139) = 65.88347 eV 1 --> A + e(140 -140) = 66.18625 eV 1 --> A + e(141 -141) = 66.24534 eV 1 --> A + e(142 -142) = 66.45972 eV 1 --> A + e(143 -143) = 66.58605 eV 1 --> A + e(144 -144) = 67.01695 eV 1 --> A + e(145 -145) = 67.30911 eV 1 --> A + e(146 -146) = 67.37864 eV 1 --> A + e(147 -147) = 67.61924 eV 1 --> A + e(148 -148) = 67.65383 eV 1 --> A + e(149 -149) = 67.96725 eV 1 --> A + e(150 -150) = 68.69179 eV 1 --> A + e(151 -151) = 68.87322 eV 1 --> A + e(152 -152) = 69.07179 eV 1 --> A + e(153 -153) = 69.08747 eV 1 --> A + e(154 -154) = 69.50415 eV 1 --> A + e(155 -155) = 70.16286 eV 1 --> A + e(156 -156) = 70.71747 eV 1 --> A + e(157 -157) = 70.99198 eV 1 --> A + e(158 -158) = 71.43084 eV 1 --> A + e(159 -159) = 71.59037 eV 1 --> A + e(160 -160) = 71.76920 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18333, 0.47083, 0.09583 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.70494 eV 1 --> A + e( 2 - 2) = -5.70254 eV 1 --> A + e( 3 - 3) = -5.17987 eV 1 --> A + e( 4 - 4) = -4.01078 eV 1 --> A + e( 5 - 5) = -2.53805 eV 1 --> A + e( 6 - 6) = -1.12059 eV 1 --> A + e( 7 - 7) = -0.59761 eV 1 --> A + e( 8 - 8) = -0.34752 eV 1 --> A + e( 9 - 9) = 1.96488 eV 1 --> A + e( 10 - 10) = 2.19995 eV 1 --> A + e( 11 - 11) = 2.64047 eV 1 --> A + e( 12 - 12) = 3.93296 eV 1 --> A + e( 13 - 13) = 4.31368 eV 1 --> A + e( 14 - 14) = 4.91341 eV 1 --> A + e( 15 - 15) = 5.11257 eV 1 --> A + e( 16 - 16) = 5.29800 eV 1 --> A + e( 17 - 17) = 5.51260 eV 1 --> A + e( 18 - 18) = 6.48567 eV 1 --> A + e( 19 - 19) = 6.72014 eV 1 --> A + e( 20 - 20) = 7.01522 eV 1 --> A + e( 21 - 21) = 7.03250 eV 1 --> A + e( 22 - 22) = 7.15555 eV 1 --> A + e( 23 - 23) = 7.28708 eV 1 --> A + e( 24 - 24) = 8.21936 eV 1 --> A + e( 25 - 25) = 8.54137 eV 1 --> A + e( 26 - 26) = 8.77962 eV 1 --> A + e( 27 - 27) = 8.79385 eV 1 --> A + e( 28 - 28) = 9.30563 eV 1 --> A + e( 29 - 29) = 9.47618 eV 1 --> A + e( 30 - 30) = 9.77578 eV 1 --> A + e( 31 - 31) = 10.49532 eV 1 --> A + e( 32 - 32) = 11.61135 eV 1 --> A + e( 33 - 33) = 19.17580 eV 1 --> A + e( 34 - 34) = 19.33204 eV 1 --> A + e( 35 - 35) = 20.27425 eV 1 --> A + e( 36 - 36) = 20.88188 eV 1 --> A + e( 37 - 37) = 21.07401 eV 1 --> A + e( 38 - 38) = 21.91295 eV 1 --> A + e( 39 - 39) = 22.28205 eV 1 --> A + e( 40 - 40) = 22.31488 eV 1 --> A + e( 41 - 41) = 22.51918 eV 1 --> A + e( 42 - 42) = 22.83363 eV 1 --> A + e( 43 - 43) = 23.43361 eV 1 --> A + e( 44 - 44) = 23.53233 eV 1 --> A + e( 45 - 45) = 23.58725 eV 1 --> A + e( 46 - 46) = 23.76138 eV 1 --> A + e( 47 - 47) = 24.28478 eV 1 --> A + e( 48 - 48) = 24.29141 eV 1 --> A + e( 49 - 49) = 24.35903 eV 1 --> A + e( 50 - 50) = 24.53457 eV 1 --> A + e( 51 - 51) = 25.00320 eV 1 --> A + e( 52 - 52) = 25.19591 eV 1 --> A + e( 53 - 53) = 25.25068 eV 1 --> A + e( 54 - 54) = 25.53416 eV 1 --> A + e( 55 - 55) = 25.61914 eV 1 --> A + e( 56 - 56) = 26.26597 eV 1 --> A + e( 57 - 57) = 26.54084 eV 1 --> A + e( 58 - 58) = 26.82055 eV 1 --> A + e( 59 - 59) = 27.00358 eV 1 --> A + e( 60 - 60) = 27.16085 eV 1 --> A + e( 61 - 61) = 27.54342 eV 1 --> A + e( 62 - 62) = 27.77863 eV 1 --> A + e( 63 - 63) = 27.83837 eV 1 --> A + e( 64 - 64) = 27.96902 eV 1 --> A + e( 65 - 65) = 30.45679 eV 1 --> A + e( 66 - 66) = 31.87943 eV 1 --> A + e( 67 - 67) = 32.08054 eV 1 --> A + e( 68 - 68) = 32.95346 eV 1 --> A + e( 69 - 69) = 33.70387 eV 1 --> A + e( 70 - 70) = 33.99498 eV 1 --> A + e( 71 - 71) = 34.33164 eV 1 --> A + e( 72 - 72) = 34.49782 eV 1 --> A + e( 73 - 73) = 34.57415 eV 1 --> A + e( 74 - 74) = 34.99201 eV 1 --> A + e( 75 - 75) = 35.04639 eV 1 --> A + e( 76 - 76) = 35.32222 eV 1 --> A + e( 77 - 77) = 35.78330 eV 1 --> A + e( 78 - 78) = 36.51033 eV 1 --> A + e( 79 - 79) = 36.63127 eV 1 --> A + e( 80 - 80) = 36.67299 eV 1 --> A + e( 81 - 81) = 37.34678 eV 1 --> A + e( 82 - 82) = 38.57707 eV 1 --> A + e( 83 - 83) = 39.79308 eV 1 --> A + e( 84 - 84) = 39.98935 eV 1 --> A + e( 85 - 85) = 40.00232 eV 1 --> A + e( 86 - 86) = 40.78595 eV 1 --> A + e( 87 - 87) = 40.90799 eV 1 --> A + e( 88 - 88) = 41.10046 eV 1 --> A + e( 89 - 89) = 43.22271 eV 1 --> A + e( 90 - 90) = 44.08460 eV 1 --> A + e( 91 - 91) = 45.13795 eV 1 --> A + e( 92 - 92) = 45.21752 eV 1 --> A + e( 93 - 93) = 45.41862 eV 1 --> A + e( 94 - 94) = 46.29475 eV 1 --> A + e( 95 - 95) = 46.66585 eV 1 --> A + e( 96 - 96) = 46.83676 eV 1 --> A + e( 97 - 97) = 47.04180 eV 1 --> A + e( 98 - 98) = 49.05877 eV 1 --> A + e( 99 - 99) = 49.10202 eV 1 --> A + e(100 -100) = 49.77355 eV 1 --> A + e(101 -101) = 51.07213 eV 1 --> A + e(102 -102) = 52.64812 eV 1 --> A + e(103 -103) = 52.85190 eV 1 --> A + e(104 -104) = 53.28946 eV 1 --> A + e(105 -105) = 53.44190 eV 1 --> A + e(106 -106) = 53.53528 eV 1 --> A + e(107 -107) = 53.58498 eV 1 --> A + e(108 -108) = 53.73826 eV 1 --> A + e(109 -109) = 53.87081 eV 1 --> A + e(110 -110) = 53.94004 eV 1 --> A + e(111 -111) = 54.13814 eV 1 --> A + e(112 -112) = 54.45041 eV 1 --> A + e(113 -113) = 54.54800 eV 1 --> A + e(114 -114) = 55.11227 eV 1 --> A + e(115 -115) = 55.15021 eV 1 --> A + e(116 -116) = 55.58630 eV 1 --> A + e(117 -117) = 55.64284 eV 1 --> A + e(118 -118) = 55.70115 eV 1 --> A + e(119 -119) = 56.23235 eV 1 --> A + e(120 -120) = 57.28011 eV 1 --> A + e(121 -121) = 57.71134 eV 1 --> A + e(122 -122) = 57.80278 eV 1 --> A + e(123 -123) = 57.83146 eV 1 --> A + e(124 -124) = 58.06425 eV 1 --> A + e(125 -125) = 58.22965 eV 1 --> A + e(126 -126) = 58.32248 eV 1 --> A + e(127 -127) = 58.36290 eV 1 --> A + e(128 -128) = 58.39761 eV 1 --> A + e(129 -129) = 59.44926 eV 1 --> A + e(130 -130) = 60.29102 eV 1 --> A + e(131 -131) = 60.48170 eV 1 --> A + e(132 -132) = 60.88420 eV 1 --> A + e(133 -133) = 61.87768 eV 1 --> A + e(134 -134) = 63.56613 eV 1 --> A + e(135 -135) = 63.70856 eV 1 --> A + e(136 -136) = 63.86115 eV 1 --> A + e(137 -137) = 64.09882 eV 1 --> A + e(138 -138) = 65.63434 eV 1 --> A + e(139 -139) = 65.66606 eV 1 --> A + e(140 -140) = 66.01530 eV 1 --> A + e(141 -141) = 66.04646 eV 1 --> A + e(142 -142) = 66.56461 eV 1 --> A + e(143 -143) = 66.74166 eV 1 --> A + e(144 -144) = 67.11218 eV 1 --> A + e(145 -145) = 67.34572 eV 1 --> A + e(146 -146) = 67.41596 eV 1 --> A + e(147 -147) = 67.61528 eV 1 --> A + e(148 -148) = 67.75447 eV 1 --> A + e(149 -149) = 68.03489 eV 1 --> A + e(150 -150) = 68.80300 eV 1 --> A + e(151 -151) = 68.92640 eV 1 --> A + e(152 -152) = 68.94987 eV 1 --> A + e(153 -153) = 69.08748 eV 1 --> A + e(154 -154) = 69.56418 eV 1 --> A + e(155 -155) = 70.32556 eV 1 --> A + e(156 -156) = 70.76905 eV 1 --> A + e(157 -157) = 71.14389 eV 1 --> A + e(158 -158) = 71.45698 eV 1 --> A + e(159 -159) = 71.52012 eV 1 --> A + e(160 -160) = 71.62014 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 0.47500, 0.10000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.68916 eV 1 --> A + e( 2 - 2) = -5.68648 eV 1 --> A + e( 3 - 3) = -5.23834 eV 1 --> A + e( 4 - 4) = -3.92371 eV 1 --> A + e( 5 - 5) = -2.66013 eV 1 --> A + e( 6 - 6) = -1.16575 eV 1 --> A + e( 7 - 7) = -0.49656 eV 1 --> A + e( 8 - 8) = -0.30493 eV 1 --> A + e( 9 - 9) = 1.94433 eV 1 --> A + e( 10 - 10) = 2.12472 eV 1 --> A + e( 11 - 11) = 2.68796 eV 1 --> A + e( 12 - 12) = 4.04919 eV 1 --> A + e( 13 - 13) = 4.29233 eV 1 --> A + e( 14 - 14) = 4.94323 eV 1 --> A + e( 15 - 15) = 5.09486 eV 1 --> A + e( 16 - 16) = 5.22098 eV 1 --> A + e( 17 - 17) = 5.55792 eV 1 --> A + e( 18 - 18) = 6.56393 eV 1 --> A + e( 19 - 19) = 6.59582 eV 1 --> A + e( 20 - 20) = 7.00695 eV 1 --> A + e( 21 - 21) = 7.03437 eV 1 --> A + e( 22 - 22) = 7.09102 eV 1 --> A + e( 23 - 23) = 7.19414 eV 1 --> A + e( 24 - 24) = 8.14902 eV 1 --> A + e( 25 - 25) = 8.63976 eV 1 --> A + e( 26 - 26) = 8.84229 eV 1 --> A + e( 27 - 27) = 8.91106 eV 1 --> A + e( 28 - 28) = 9.34989 eV 1 --> A + e( 29 - 29) = 9.44371 eV 1 --> A + e( 30 - 30) = 9.77466 eV 1 --> A + e( 31 - 31) = 10.39431 eV 1 --> A + e( 32 - 32) = 11.63651 eV 1 --> A + e( 33 - 33) = 19.11513 eV 1 --> A + e( 34 - 34) = 19.25065 eV 1 --> A + e( 35 - 35) = 20.23158 eV 1 --> A + e( 36 - 36) = 21.01992 eV 1 --> A + e( 37 - 37) = 21.17668 eV 1 --> A + e( 38 - 38) = 22.04698 eV 1 --> A + e( 39 - 39) = 22.23103 eV 1 --> A + e( 40 - 40) = 22.26416 eV 1 --> A + e( 41 - 41) = 22.52971 eV 1 --> A + e( 42 - 42) = 22.82154 eV 1 --> A + e( 43 - 43) = 23.35296 eV 1 --> A + e( 44 - 44) = 23.49947 eV 1 --> A + e( 45 - 45) = 23.62832 eV 1 --> A + e( 46 - 46) = 23.87670 eV 1 --> A + e( 47 - 47) = 24.17958 eV 1 --> A + e( 48 - 48) = 24.33475 eV 1 --> A + e( 49 - 49) = 24.38470 eV 1 --> A + e( 50 - 50) = 24.53833 eV 1 --> A + e( 51 - 51) = 25.06397 eV 1 --> A + e( 52 - 52) = 25.10856 eV 1 --> A + e( 53 - 53) = 25.14634 eV 1 --> A + e( 54 - 54) = 25.51865 eV 1 --> A + e( 55 - 55) = 25.64642 eV 1 --> A + e( 56 - 56) = 26.34155 eV 1 --> A + e( 57 - 57) = 26.61924 eV 1 --> A + e( 58 - 58) = 26.88417 eV 1 --> A + e( 59 - 59) = 26.96835 eV 1 --> A + e( 60 - 60) = 27.12525 eV 1 --> A + e( 61 - 61) = 27.56738 eV 1 --> A + e( 62 - 62) = 27.66759 eV 1 --> A + e( 63 - 63) = 27.74524 eV 1 --> A + e( 64 - 64) = 28.01473 eV 1 --> A + e( 65 - 65) = 30.39208 eV 1 --> A + e( 66 - 66) = 31.95606 eV 1 --> A + e( 67 - 67) = 32.10049 eV 1 --> A + e( 68 - 68) = 33.06071 eV 1 --> A + e( 69 - 69) = 33.67429 eV 1 --> A + e( 70 - 70) = 34.00130 eV 1 --> A + e( 71 - 71) = 34.28985 eV 1 --> A + e( 72 - 72) = 34.40370 eV 1 --> A + e( 73 - 73) = 34.55691 eV 1 --> A + e( 74 - 74) = 35.02327 eV 1 --> A + e( 75 - 75) = 35.08300 eV 1 --> A + e( 76 - 76) = 35.32724 eV 1 --> A + e( 77 - 77) = 35.70949 eV 1 --> A + e( 78 - 78) = 36.51467 eV 1 --> A + e( 79 - 79) = 36.60570 eV 1 --> A + e( 80 - 80) = 36.63475 eV 1 --> A + e( 81 - 81) = 37.28239 eV 1 --> A + e( 82 - 82) = 38.51248 eV 1 --> A + e( 83 - 83) = 39.75111 eV 1 --> A + e( 84 - 84) = 39.93749 eV 1 --> A + e( 85 - 85) = 40.20647 eV 1 --> A + e( 86 - 86) = 40.92696 eV 1 --> A + e( 87 - 87) = 40.99158 eV 1 --> A + e( 88 - 88) = 41.16555 eV 1 --> A + e( 89 - 89) = 43.16444 eV 1 --> A + e( 90 - 90) = 43.91414 eV 1 --> A + e( 91 - 91) = 45.17970 eV 1 --> A + e( 92 - 92) = 45.29387 eV 1 --> A + e( 93 - 93) = 45.33577 eV 1 --> A + e( 94 - 94) = 46.36537 eV 1 --> A + e( 95 - 95) = 46.72321 eV 1 --> A + e( 96 - 96) = 46.88189 eV 1 --> A + e( 97 - 97) = 46.92674 eV 1 --> A + e( 98 - 98) = 49.14800 eV 1 --> A + e( 99 - 99) = 49.16548 eV 1 --> A + e(100 -100) = 49.79035 eV 1 --> A + e(101 -101) = 50.88485 eV 1 --> A + e(102 -102) = 52.71139 eV 1 --> A + e(103 -103) = 52.77821 eV 1 --> A + e(104 -104) = 53.28280 eV 1 --> A + e(105 -105) = 53.42584 eV 1 --> A + e(106 -106) = 53.52060 eV 1 --> A + e(107 -107) = 53.62624 eV 1 --> A + e(108 -108) = 53.75515 eV 1 --> A + e(109 -109) = 53.77545 eV 1 --> A + e(110 -110) = 53.86623 eV 1 --> A + e(111 -111) = 54.13903 eV 1 --> A + e(112 -112) = 54.44549 eV 1 --> A + e(113 -113) = 54.55747 eV 1 --> A + e(114 -114) = 55.20015 eV 1 --> A + e(115 -115) = 55.22642 eV 1 --> A + e(116 -116) = 55.43922 eV 1 --> A + e(117 -117) = 55.53152 eV 1 --> A + e(118 -118) = 55.65142 eV 1 --> A + e(119 -119) = 56.25264 eV 1 --> A + e(120 -120) = 57.48849 eV 1 --> A + e(121 -121) = 57.77732 eV 1 --> A + e(122 -122) = 57.79605 eV 1 --> A + e(123 -123) = 57.81587 eV 1 --> A + e(124 -124) = 58.07966 eV 1 --> A + e(125 -125) = 58.11508 eV 1 --> A + e(126 -126) = 58.35907 eV 1 --> A + e(127 -127) = 58.39899 eV 1 --> A + e(128 -128) = 58.42916 eV 1 --> A + e(129 -129) = 59.34393 eV 1 --> A + e(130 -130) = 60.35593 eV 1 --> A + e(131 -131) = 60.49874 eV 1 --> A + e(132 -132) = 61.28058 eV 1 --> A + e(133 -133) = 61.84719 eV 1 --> A + e(134 -134) = 63.55133 eV 1 --> A + e(135 -135) = 63.66417 eV 1 --> A + e(136 -136) = 63.71377 eV 1 --> A + e(137 -137) = 64.03151 eV 1 --> A + e(138 -138) = 65.37179 eV 1 --> A + e(139 -139) = 65.58056 eV 1 --> A + e(140 -140) = 65.84671 eV 1 --> A + e(141 -141) = 65.84914 eV 1 --> A + e(142 -142) = 66.66163 eV 1 --> A + e(143 -143) = 66.89792 eV 1 --> A + e(144 -144) = 67.20186 eV 1 --> A + e(145 -145) = 67.38837 eV 1 --> A + e(146 -146) = 67.45540 eV 1 --> A + e(147 -147) = 67.58392 eV 1 --> A + e(148 -148) = 67.88254 eV 1 --> A + e(149 -149) = 68.10353 eV 1 --> A + e(150 -150) = 68.76311 eV 1 --> A + e(151 -151) = 68.83117 eV 1 --> A + e(152 -152) = 68.89746 eV 1 --> A + e(153 -153) = 69.17572 eV 1 --> A + e(154 -154) = 69.76209 eV 1 --> A + e(155 -155) = 70.48102 eV 1 --> A + e(156 -156) = 70.81035 eV 1 --> A + e(157 -157) = 71.29331 eV 1 --> A + e(158 -158) = 71.33200 eV 1 --> A + e(159 -159) = 71.48033 eV 1 --> A + e(160 -160) = 71.58842 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16667, 0.47917, 0.10417 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.67151 eV 1 --> A + e( 2 - 2) = -5.66855 eV 1 --> A + e( 3 - 3) = -5.29490 eV 1 --> A + e( 4 - 4) = -3.83511 eV 1 --> A + e( 5 - 5) = -2.78129 eV 1 --> A + e( 6 - 6) = -1.20985 eV 1 --> A + e( 7 - 7) = -0.40294 eV 1 --> A + e( 8 - 8) = -0.26453 eV 1 --> A + e( 9 - 9) = 1.92802 eV 1 --> A + e( 10 - 10) = 2.05847 eV 1 --> A + e( 11 - 11) = 2.73351 eV 1 --> A + e( 12 - 12) = 4.16439 eV 1 --> A + e( 13 - 13) = 4.27573 eV 1 --> A + e( 14 - 14) = 4.96786 eV 1 --> A + e( 15 - 15) = 5.07662 eV 1 --> A + e( 16 - 16) = 5.14188 eV 1 --> A + e( 17 - 17) = 5.60781 eV 1 --> A + e( 18 - 18) = 6.47477 eV 1 --> A + e( 19 - 19) = 6.64349 eV 1 --> A + e( 20 - 20) = 6.99555 eV 1 --> A + e( 21 - 21) = 7.03082 eV 1 --> A + e( 22 - 22) = 7.03639 eV 1 --> A + e( 23 - 23) = 7.10677 eV 1 --> A + e( 24 - 24) = 8.08144 eV 1 --> A + e( 25 - 25) = 8.73861 eV 1 --> A + e( 26 - 26) = 8.89908 eV 1 --> A + e( 27 - 27) = 9.02413 eV 1 --> A + e( 28 - 28) = 9.38842 eV 1 --> A + e( 29 - 29) = 9.41046 eV 1 --> A + e( 30 - 30) = 9.77249 eV 1 --> A + e( 31 - 31) = 10.29156 eV 1 --> A + e( 32 - 32) = 11.65449 eV 1 --> A + e( 33 - 33) = 19.06149 eV 1 --> A + e( 34 - 34) = 19.17516 eV 1 --> A + e( 35 - 35) = 20.19812 eV 1 --> A + e( 36 - 36) = 21.15981 eV 1 --> A + e( 37 - 37) = 21.27220 eV 1 --> A + e( 38 - 38) = 22.17809 eV 1 --> A + e( 39 - 39) = 22.18689 eV 1 --> A + e( 40 - 40) = 22.20735 eV 1 --> A + e( 41 - 41) = 22.54181 eV 1 --> A + e( 42 - 42) = 22.81575 eV 1 --> A + e( 43 - 43) = 23.27063 eV 1 --> A + e( 44 - 44) = 23.47267 eV 1 --> A + e( 45 - 45) = 23.66629 eV 1 --> A + e( 46 - 46) = 23.99144 eV 1 --> A + e( 47 - 47) = 24.07895 eV 1 --> A + e( 48 - 48) = 24.37670 eV 1 --> A + e( 49 - 49) = 24.40716 eV 1 --> A + e( 50 - 50) = 24.54710 eV 1 --> A + e( 51 - 51) = 25.02230 eV 1 --> A + e( 52 - 52) = 25.04376 eV 1 --> A + e( 53 - 53) = 25.12812 eV 1 --> A + e( 54 - 54) = 25.50679 eV 1 --> A + e( 55 - 55) = 25.66522 eV 1 --> A + e( 56 - 56) = 26.42086 eV 1 --> A + e( 57 - 57) = 26.69669 eV 1 --> A + e( 58 - 58) = 26.93390 eV 1 --> A + e( 59 - 59) = 26.93951 eV 1 --> A + e( 60 - 60) = 27.09168 eV 1 --> A + e( 61 - 61) = 27.54864 eV 1 --> A + e( 62 - 62) = 27.58925 eV 1 --> A + e( 63 - 63) = 27.64528 eV 1 --> A + e( 64 - 64) = 28.05255 eV 1 --> A + e( 65 - 65) = 30.33715 eV 1 --> A + e( 66 - 66) = 32.02828 eV 1 --> A + e( 67 - 67) = 32.12625 eV 1 --> A + e( 68 - 68) = 33.16909 eV 1 --> A + e( 69 - 69) = 33.64647 eV 1 --> A + e( 70 - 70) = 34.00752 eV 1 --> A + e( 71 - 71) = 34.24827 eV 1 --> A + e( 72 - 72) = 34.30134 eV 1 --> A + e( 73 - 73) = 34.54144 eV 1 --> A + e( 74 - 74) = 35.05718 eV 1 --> A + e( 75 - 75) = 35.11951 eV 1 --> A + e( 76 - 76) = 35.32919 eV 1 --> A + e( 77 - 77) = 35.63474 eV 1 --> A + e( 78 - 78) = 36.51591 eV 1 --> A + e( 79 - 79) = 36.57982 eV 1 --> A + e( 80 - 80) = 36.59172 eV 1 --> A + e( 81 - 81) = 37.23181 eV 1 --> A + e( 82 - 82) = 38.45991 eV 1 --> A + e( 83 - 83) = 39.71189 eV 1 --> A + e( 84 - 84) = 39.87284 eV 1 --> A + e( 85 - 85) = 40.41839 eV 1 --> A + e( 86 - 86) = 41.05744 eV 1 --> A + e( 87 - 87) = 41.07006 eV 1 --> A + e( 88 - 88) = 41.22777 eV 1 --> A + e( 89 - 89) = 43.12158 eV 1 --> A + e( 90 - 90) = 43.75548 eV 1 --> A + e( 91 - 91) = 45.14895 eV 1 --> A + e( 92 - 92) = 45.26276 eV 1 --> A + e( 93 - 93) = 45.45267 eV 1 --> A + e( 94 - 94) = 46.43365 eV 1 --> A + e( 95 - 95) = 46.76006 eV 1 --> A + e( 96 - 96) = 46.81431 eV 1 --> A + e( 97 - 97) = 46.91861 eV 1 --> A + e( 98 - 98) = 49.21444 eV 1 --> A + e( 99 - 99) = 49.26085 eV 1 --> A + e(100 -100) = 49.79111 eV 1 --> A + e(101 -101) = 50.69729 eV 1 --> A + e(102 -102) = 52.70675 eV 1 --> A + e(103 -103) = 52.78535 eV 1 --> A + e(104 -104) = 53.12269 eV 1 --> A + e(105 -105) = 53.47244 eV 1 --> A + e(106 -106) = 53.55519 eV 1 --> A + e(107 -107) = 53.56980 eV 1 --> A + e(108 -108) = 53.70785 eV 1 --> A + e(109 -109) = 53.81176 eV 1 --> A + e(110 -110) = 53.85872 eV 1 --> A + e(111 -111) = 54.14571 eV 1 --> A + e(112 -112) = 54.44331 eV 1 --> A + e(113 -113) = 54.57042 eV 1 --> A + e(114 -114) = 55.28370 eV 1 --> A + e(115 -115) = 55.29338 eV 1 --> A + e(116 -116) = 55.30139 eV 1 --> A + e(117 -117) = 55.45387 eV 1 --> A + e(118 -118) = 55.60065 eV 1 --> A + e(119 -119) = 56.26607 eV 1 --> A + e(120 -120) = 57.65692 eV 1 --> A + e(121 -121) = 57.76152 eV 1 --> A + e(122 -122) = 57.78364 eV 1 --> A + e(123 -123) = 57.91315 eV 1 --> A + e(124 -124) = 58.00919 eV 1 --> A + e(125 -125) = 58.09950 eV 1 --> A + e(126 -126) = 58.39563 eV 1 --> A + e(127 -127) = 58.43455 eV 1 --> A + e(128 -128) = 58.46117 eV 1 --> A + e(129 -129) = 59.23289 eV 1 --> A + e(130 -130) = 60.40503 eV 1 --> A + e(131 -131) = 60.50649 eV 1 --> A + e(132 -132) = 61.67689 eV 1 --> A + e(133 -133) = 61.83316 eV 1 --> A + e(134 -134) = 63.40666 eV 1 --> A + e(135 -135) = 63.48616 eV 1 --> A + e(136 -136) = 63.86444 eV 1 --> A + e(137 -137) = 63.97945 eV 1 --> A + e(138 -138) = 65.09805 eV 1 --> A + e(139 -139) = 65.49762 eV 1 --> A + e(140 -140) = 65.64713 eV 1 --> A + e(141 -141) = 65.69168 eV 1 --> A + e(142 -142) = 66.75160 eV 1 --> A + e(143 -143) = 67.05041 eV 1 --> A + e(144 -144) = 67.28824 eV 1 --> A + e(145 -145) = 67.43787 eV 1 --> A + e(146 -146) = 67.49691 eV 1 --> A + e(147 -147) = 67.56044 eV 1 --> A + e(148 -148) = 68.00273 eV 1 --> A + e(149 -149) = 68.16952 eV 1 --> A + e(150 -150) = 68.59849 eV 1 --> A + e(151 -151) = 68.71705 eV 1 --> A + e(152 -152) = 68.97307 eV 1 --> A + e(153 -153) = 69.18292 eV 1 --> A + e(154 -154) = 70.05146 eV 1 --> A + e(155 -155) = 70.62361 eV 1 --> A + e(156 -156) = 70.84141 eV 1 --> A + e(157 -157) = 71.21604 eV 1 --> A + e(158 -158) = 71.35095 eV 1 --> A + e(159 -159) = 71.43759 eV 1 --> A + e(160 -160) = 71.63608 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15833, 0.48333, 0.10833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.65192 eV 1 --> A + e( 2 - 2) = -5.64868 eV 1 --> A + e( 3 - 3) = -5.34973 eV 1 --> A + e( 4 - 4) = -3.74515 eV 1 --> A + e( 5 - 5) = -2.90144 eV 1 --> A + e( 6 - 6) = -1.25285 eV 1 --> A + e( 7 - 7) = -0.31840 eV 1 --> A + e( 8 - 8) = -0.22662 eV 1 --> A + e( 9 - 9) = 1.91618 eV 1 --> A + e( 10 - 10) = 2.00273 eV 1 --> A + e( 11 - 11) = 2.77654 eV 1 --> A + e( 12 - 12) = 4.26408 eV 1 --> A + e( 13 - 13) = 4.27728 eV 1 --> A + e( 14 - 14) = 4.98615 eV 1 --> A + e( 15 - 15) = 5.05767 eV 1 --> A + e( 16 - 16) = 5.06043 eV 1 --> A + e( 17 - 17) = 5.66228 eV 1 --> A + e( 18 - 18) = 6.35771 eV 1 --> A + e( 19 - 19) = 6.72363 eV 1 --> A + e( 20 - 20) = 6.97510 eV 1 --> A + e( 21 - 21) = 6.98079 eV 1 --> A + e( 22 - 22) = 7.02638 eV 1 --> A + e( 23 - 23) = 7.03907 eV 1 --> A + e( 24 - 24) = 8.01805 eV 1 --> A + e( 25 - 25) = 8.83778 eV 1 --> A + e( 26 - 26) = 8.94907 eV 1 --> A + e( 27 - 27) = 9.13152 eV 1 --> A + e( 28 - 28) = 9.37637 eV 1 --> A + e( 29 - 29) = 9.42039 eV 1 --> A + e( 30 - 30) = 9.76997 eV 1 --> A + e( 31 - 31) = 10.18901 eV 1 --> A + e( 32 - 32) = 11.66719 eV 1 --> A + e( 33 - 33) = 19.01443 eV 1 --> A + e( 34 - 34) = 19.10618 eV 1 --> A + e( 35 - 35) = 20.17407 eV 1 --> A + e( 36 - 36) = 21.30103 eV 1 --> A + e( 37 - 37) = 21.35888 eV 1 --> A + e( 38 - 38) = 22.14580 eV 1 --> A + e( 39 - 39) = 22.15082 eV 1 --> A + e( 40 - 40) = 22.30320 eV 1 --> A + e( 41 - 41) = 22.55554 eV 1 --> A + e( 42 - 42) = 22.81403 eV 1 --> A + e( 43 - 43) = 23.18620 eV 1 --> A + e( 44 - 44) = 23.45486 eV 1 --> A + e( 45 - 45) = 23.70090 eV 1 --> A + e( 46 - 46) = 23.98594 eV 1 --> A + e( 47 - 47) = 24.10733 eV 1 --> A + e( 48 - 48) = 24.41757 eV 1 --> A + e( 49 - 49) = 24.42701 eV 1 --> A + e( 50 - 50) = 24.55737 eV 1 --> A + e( 51 - 51) = 24.93596 eV 1 --> A + e( 52 - 52) = 24.94340 eV 1 --> A + e( 53 - 53) = 25.19546 eV 1 --> A + e( 54 - 54) = 25.49818 eV 1 --> A + e( 55 - 55) = 25.67448 eV 1 --> A + e( 56 - 56) = 26.50256 eV 1 --> A + e( 57 - 57) = 26.77275 eV 1 --> A + e( 58 - 58) = 26.90045 eV 1 --> A + e( 59 - 59) = 26.98588 eV 1 --> A + e( 60 - 60) = 27.06002 eV 1 --> A + e( 61 - 61) = 27.42313 eV 1 --> A + e( 62 - 62) = 27.53800 eV 1 --> A + e( 63 - 63) = 27.60812 eV 1 --> A + e( 64 - 64) = 28.08228 eV 1 --> A + e( 65 - 65) = 30.29339 eV 1 --> A + e( 66 - 66) = 32.09566 eV 1 --> A + e( 67 - 67) = 32.15676 eV 1 --> A + e( 68 - 68) = 33.27619 eV 1 --> A + e( 69 - 69) = 33.62156 eV 1 --> A + e( 70 - 70) = 34.01399 eV 1 --> A + e( 71 - 71) = 34.19184 eV 1 --> A + e( 72 - 72) = 34.20661 eV 1 --> A + e( 73 - 73) = 34.52810 eV 1 --> A + e( 74 - 74) = 35.09267 eV 1 --> A + e( 75 - 75) = 35.15593 eV 1 --> A + e( 76 - 76) = 35.32770 eV 1 --> A + e( 77 - 77) = 35.55837 eV 1 --> A + e( 78 - 78) = 36.51244 eV 1 --> A + e( 79 - 79) = 36.54556 eV 1 --> A + e( 80 - 80) = 36.55401 eV 1 --> A + e( 81 - 81) = 37.19540 eV 1 --> A + e( 82 - 82) = 38.41944 eV 1 --> A + e( 83 - 83) = 39.67332 eV 1 --> A + e( 84 - 84) = 39.80759 eV 1 --> A + e( 85 - 85) = 40.62103 eV 1 --> A + e( 86 - 86) = 41.13953 eV 1 --> A + e( 87 - 87) = 41.17505 eV 1 --> A + e( 88 - 88) = 41.28639 eV 1 --> A + e( 89 - 89) = 43.09822 eV 1 --> A + e( 90 - 90) = 43.61183 eV 1 --> A + e( 91 - 91) = 45.12574 eV 1 --> A + e( 92 - 92) = 45.20175 eV 1 --> A + e( 93 - 93) = 45.61425 eV 1 --> A + e( 94 - 94) = 46.49879 eV 1 --> A + e( 95 - 95) = 46.70485 eV 1 --> A + e( 96 - 96) = 46.77814 eV 1 --> A + e( 97 - 97) = 46.94644 eV 1 --> A + e( 98 - 98) = 49.29986 eV 1 --> A + e( 99 - 99) = 49.34184 eV 1 --> A + e(100 -100) = 49.77277 eV 1 --> A + e(101 -101) = 50.51006 eV 1 --> A + e(102 -102) = 52.63834 eV 1 --> A + e(103 -103) = 52.86839 eV 1 --> A + e(104 -104) = 52.97852 eV 1 --> A + e(105 -105) = 53.34946 eV 1 --> A + e(106 -106) = 53.42817 eV 1 --> A + e(107 -107) = 53.71974 eV 1 --> A + e(108 -108) = 53.78004 eV 1 --> A + e(109 -109) = 53.84698 eV 1 --> A + e(110 -110) = 53.84833 eV 1 --> A + e(111 -111) = 54.15697 eV 1 --> A + e(112 -112) = 54.44065 eV 1 --> A + e(113 -113) = 54.58660 eV 1 --> A + e(114 -114) = 55.15122 eV 1 --> A + e(115 -115) = 55.36183 eV 1 --> A + e(116 -116) = 55.37317 eV 1 --> A + e(117 -117) = 55.40075 eV 1 --> A + e(118 -118) = 55.54975 eV 1 --> A + e(119 -119) = 56.27574 eV 1 --> A + e(120 -120) = 57.68255 eV 1 --> A + e(121 -121) = 57.72816 eV 1 --> A + e(122 -122) = 57.91131 eV 1 --> A + e(123 -123) = 57.92290 eV 1 --> A + e(124 -124) = 58.00219 eV 1 --> A + e(125 -125) = 58.12384 eV 1 --> A + e(126 -126) = 58.43200 eV 1 --> A + e(127 -127) = 58.47073 eV 1 --> A + e(128 -128) = 58.49102 eV 1 --> A + e(129 -129) = 59.11625 eV 1 --> A + e(130 -130) = 60.43732 eV 1 --> A + e(131 -131) = 60.50404 eV 1 --> A + e(132 -132) = 61.83801 eV 1 --> A + e(133 -133) = 62.07209 eV 1 --> A + e(134 -134) = 63.27727 eV 1 --> A + e(135 -135) = 63.32917 eV 1 --> A + e(136 -136) = 63.94356 eV 1 --> A + e(137 -137) = 64.01803 eV 1 --> A + e(138 -138) = 64.81456 eV 1 --> A + e(139 -139) = 65.41803 eV 1 --> A + e(140 -140) = 65.44777 eV 1 --> A + e(141 -141) = 65.54629 eV 1 --> A + e(142 -142) = 66.83373 eV 1 --> A + e(143 -143) = 67.19430 eV 1 --> A + e(144 -144) = 67.37228 eV 1 --> A + e(145 -145) = 67.49394 eV 1 --> A + e(146 -146) = 67.53995 eV 1 --> A + e(147 -147) = 67.54375 eV 1 --> A + e(148 -148) = 68.11225 eV 1 --> A + e(149 -149) = 68.23060 eV 1 --> A + e(150 -150) = 68.43341 eV 1 --> A + e(151 -151) = 68.61024 eV 1 --> A + e(152 -152) = 69.02814 eV 1 --> A + e(153 -153) = 69.16577 eV 1 --> A + e(154 -154) = 70.36577 eV 1 --> A + e(155 -155) = 70.75466 eV 1 --> A + e(156 -156) = 70.86233 eV 1 --> A + e(157 -157) = 71.10989 eV 1 --> A + e(158 -158) = 71.23331 eV 1 --> A + e(159 -159) = 71.57304 eV 1 --> A + e(160 -160) = 71.66424 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.48750, 0.11250 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.63054 eV 1 --> A + e( 2 - 2) = -5.62702 eV 1 --> A + e( 3 - 3) = -5.40284 eV 1 --> A + e( 4 - 4) = -3.65356 eV 1 --> A + e( 5 - 5) = -3.02030 eV 1 --> A + e( 6 - 6) = -1.29470 eV 1 --> A + e( 7 - 7) = -0.24469 eV 1 --> A + e( 8 - 8) = -0.19165 eV 1 --> A + e( 9 - 9) = 1.90902 eV 1 --> A + e( 10 - 10) = 1.95936 eV 1 --> A + e( 11 - 11) = 2.81652 eV 1 --> A + e( 12 - 12) = 4.25832 eV 1 --> A + e( 13 - 13) = 4.38795 eV 1 --> A + e( 14 - 14) = 4.97574 eV 1 --> A + e( 15 - 15) = 4.99679 eV 1 --> A + e( 16 - 16) = 5.03817 eV 1 --> A + e( 17 - 17) = 5.72275 eV 1 --> A + e( 18 - 18) = 6.24504 eV 1 --> A + e( 19 - 19) = 6.80444 eV 1 --> A + e( 20 - 20) = 6.92453 eV 1 --> A + e( 21 - 21) = 6.95422 eV 1 --> A + e( 22 - 22) = 6.96132 eV 1 --> A + e( 23 - 23) = 7.04196 eV 1 --> A + e( 24 - 24) = 7.95912 eV 1 --> A + e( 25 - 25) = 8.93736 eV 1 --> A + e( 26 - 26) = 8.99304 eV 1 --> A + e( 27 - 27) = 9.23064 eV 1 --> A + e( 28 - 28) = 9.34191 eV 1 --> A + e( 29 - 29) = 9.44438 eV 1 --> A + e( 30 - 30) = 9.76928 eV 1 --> A + e( 31 - 31) = 10.08781 eV 1 --> A + e( 32 - 32) = 11.67218 eV 1 --> A + e( 33 - 33) = 18.97429 eV 1 --> A + e( 34 - 34) = 19.04342 eV 1 --> A + e( 35 - 35) = 20.15963 eV 1 --> A + e( 36 - 36) = 21.43489 eV 1 --> A + e( 37 - 37) = 21.44367 eV 1 --> A + e( 38 - 38) = 22.08101 eV 1 --> A + e( 39 - 39) = 22.12112 eV 1 --> A + e( 40 - 40) = 22.41766 eV 1 --> A + e( 41 - 41) = 22.57148 eV 1 --> A + e( 42 - 42) = 22.81714 eV 1 --> A + e( 43 - 43) = 23.10097 eV 1 --> A + e( 44 - 44) = 23.44659 eV 1 --> A + e( 45 - 45) = 23.73259 eV 1 --> A + e( 46 - 46) = 23.90346 eV 1 --> A + e( 47 - 47) = 24.22172 eV 1 --> A + e( 48 - 48) = 24.44487 eV 1 --> A + e( 49 - 49) = 24.45715 eV 1 --> A + e( 50 - 50) = 24.56797 eV 1 --> A + e( 51 - 51) = 24.84637 eV 1 --> A + e( 52 - 52) = 24.84996 eV 1 --> A + e( 53 - 53) = 25.26621 eV 1 --> A + e( 54 - 54) = 25.49335 eV 1 --> A + e( 55 - 55) = 25.67389 eV 1 --> A + e( 56 - 56) = 26.58596 eV 1 --> A + e( 57 - 57) = 26.84817 eV 1 --> A + e( 58 - 58) = 26.86768 eV 1 --> A + e( 59 - 59) = 27.02253 eV 1 --> A + e( 60 - 60) = 27.03011 eV 1 --> A + e( 61 - 61) = 27.29515 eV 1 --> A + e( 62 - 62) = 27.42770 eV 1 --> A + e( 63 - 63) = 27.62507 eV 1 --> A + e( 64 - 64) = 28.10273 eV 1 --> A + e( 65 - 65) = 30.26267 eV 1 --> A + e( 66 - 66) = 32.15675 eV 1 --> A + e( 67 - 67) = 32.19148 eV 1 --> A + e( 68 - 68) = 33.38427 eV 1 --> A + e( 69 - 69) = 33.60054 eV 1 --> A + e( 70 - 70) = 34.02169 eV 1 --> A + e( 71 - 71) = 34.07547 eV 1 --> A + e( 72 - 72) = 34.16515 eV 1 --> A + e( 73 - 73) = 34.51639 eV 1 --> A + e( 74 - 74) = 35.13041 eV 1 --> A + e( 75 - 75) = 35.19169 eV 1 --> A + e( 76 - 76) = 35.32290 eV 1 --> A + e( 77 - 77) = 35.48283 eV 1 --> A + e( 78 - 78) = 36.49787 eV 1 --> A + e( 79 - 79) = 36.50641 eV 1 --> A + e( 80 - 80) = 36.52819 eV 1 --> A + e( 81 - 81) = 37.17139 eV 1 --> A + e( 82 - 82) = 38.39035 eV 1 --> A + e( 83 - 83) = 39.63885 eV 1 --> A + e( 84 - 84) = 39.74292 eV 1 --> A + e( 85 - 85) = 40.80921 eV 1 --> A + e( 86 - 86) = 41.19526 eV 1 --> A + e( 87 - 87) = 41.27676 eV 1 --> A + e( 88 - 88) = 41.34150 eV 1 --> A + e( 89 - 89) = 43.09842 eV 1 --> A + e( 90 - 90) = 43.48828 eV 1 --> A + e( 91 - 91) = 45.11073 eV 1 --> A + e( 92 - 92) = 45.15437 eV 1 --> A + e( 93 - 93) = 45.77819 eV 1 --> A + e( 94 - 94) = 46.56040 eV 1 --> A + e( 95 - 95) = 46.59843 eV 1 --> A + e( 96 - 96) = 46.77943 eV 1 --> A + e( 97 - 97) = 46.96560 eV 1 --> A + e( 98 - 98) = 49.40236 eV 1 --> A + e( 99 - 99) = 49.40479 eV 1 --> A + e(100 -100) = 49.73205 eV 1 --> A + e(101 -101) = 50.32431 eV 1 --> A + e(102 -102) = 52.57380 eV 1 --> A + e(103 -103) = 52.85558 eV 1 --> A + e(104 -104) = 52.95823 eV 1 --> A + e(105 -105) = 53.14879 eV 1 --> A + e(106 -106) = 53.38578 eV 1 --> A + e(107 -107) = 53.83494 eV 1 --> A + e(108 -108) = 53.84305 eV 1 --> A + e(109 -109) = 53.87228 eV 1 --> A + e(110 -110) = 53.88062 eV 1 --> A + e(111 -111) = 54.17211 eV 1 --> A + e(112 -112) = 54.43358 eV 1 --> A + e(113 -113) = 54.61126 eV 1 --> A + e(114 -114) = 55.01833 eV 1 --> A + e(115 -115) = 55.36560 eV 1 --> A + e(116 -116) = 55.43350 eV 1 --> A + e(117 -117) = 55.44048 eV 1 --> A + e(118 -118) = 55.49645 eV 1 --> A + e(119 -119) = 56.27687 eV 1 --> A + e(120 -120) = 57.65982 eV 1 --> A + e(121 -121) = 57.69654 eV 1 --> A + e(122 -122) = 57.82471 eV 1 --> A + e(123 -123) = 58.08291 eV 1 --> A + e(124 -124) = 58.09622 eV 1 --> A + e(125 -125) = 58.15147 eV 1 --> A + e(126 -126) = 58.46767 eV 1 --> A + e(127 -127) = 58.50476 eV 1 --> A + e(128 -128) = 58.51982 eV 1 --> A + e(129 -129) = 58.99431 eV 1 --> A + e(130 -130) = 60.45288 eV 1 --> A + e(131 -131) = 60.49039 eV 1 --> A + e(132 -132) = 61.86376 eV 1 --> A + e(133 -133) = 62.46528 eV 1 --> A + e(134 -134) = 63.16540 eV 1 --> A + e(135 -135) = 63.19615 eV 1 --> A + e(136 -136) = 63.92470 eV 1 --> A + e(137 -137) = 64.17491 eV 1 --> A + e(138 -138) = 64.52399 eV 1 --> A + e(139 -139) = 65.24889 eV 1 --> A + e(140 -140) = 65.34175 eV 1 --> A + e(141 -141) = 65.41631 eV 1 --> A + e(142 -142) = 66.90918 eV 1 --> A + e(143 -143) = 67.32275 eV 1 --> A + e(144 -144) = 67.45697 eV 1 --> A + e(145 -145) = 67.53319 eV 1 --> A + e(146 -146) = 67.55611 eV 1 --> A + e(147 -147) = 67.58404 eV 1 --> A + e(148 -148) = 68.21334 eV 1 --> A + e(149 -149) = 68.26868 eV 1 --> A + e(150 -150) = 68.28591 eV 1 --> A + e(151 -151) = 68.51418 eV 1 --> A + e(152 -152) = 69.06128 eV 1 --> A + e(153 -153) = 69.14159 eV 1 --> A + e(154 -154) = 70.65019 eV 1 --> A + e(155 -155) = 70.87292 eV 1 --> A + e(156 -156) = 70.90621 eV 1 --> A + e(157 -157) = 71.01398 eV 1 --> A + e(158 -158) = 71.12884 eV 1 --> A + e(159 -159) = 71.67502 eV 1 --> A + e(160 -160) = 71.69550 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14167, 0.49167, 0.11667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.60723 eV 1 --> A + e( 2 - 2) = -5.60364 eV 1 --> A + e( 3 - 3) = -5.45400 eV 1 --> A + e( 4 - 4) = -3.56052 eV 1 --> A + e( 5 - 5) = -3.13824 eV 1 --> A + e( 6 - 6) = -1.33534 eV 1 --> A + e( 7 - 7) = -0.18363 eV 1 --> A + e( 8 - 8) = -0.15953 eV 1 --> A + e( 9 - 9) = 1.90682 eV 1 --> A + e( 10 - 10) = 1.92962 eV 1 --> A + e( 11 - 11) = 2.85287 eV 1 --> A + e( 12 - 12) = 4.25878 eV 1 --> A + e( 13 - 13) = 4.49556 eV 1 --> A + e( 14 - 14) = 4.88787 eV 1 --> A + e( 15 - 15) = 4.99873 eV 1 --> A + e( 16 - 16) = 5.01727 eV 1 --> A + e( 17 - 17) = 5.78864 eV 1 --> A + e( 18 - 18) = 6.13780 eV 1 --> A + e( 19 - 19) = 6.87860 eV 1 --> A + e( 20 - 20) = 6.88599 eV 1 --> A + e( 21 - 21) = 6.89242 eV 1 --> A + e( 22 - 22) = 6.93667 eV 1 --> A + e( 23 - 23) = 7.04469 eV 1 --> A + e( 24 - 24) = 7.90568 eV 1 --> A + e( 25 - 25) = 9.03034 eV 1 --> A + e( 26 - 26) = 9.03691 eV 1 --> A + e( 27 - 27) = 9.30702 eV 1 --> A + e( 28 - 28) = 9.31805 eV 1 --> A + e( 29 - 29) = 9.45674 eV 1 --> A + e( 30 - 30) = 9.77537 eV 1 --> A + e( 31 - 31) = 9.99076 eV 1 --> A + e( 32 - 32) = 11.67039 eV 1 --> A + e( 33 - 33) = 18.94162 eV 1 --> A + e( 34 - 34) = 18.98735 eV 1 --> A + e( 35 - 35) = 20.15492 eV 1 --> A + e( 36 - 36) = 21.49879 eV 1 --> A + e( 37 - 37) = 21.58721 eV 1 --> A + e( 38 - 38) = 22.01357 eV 1 --> A + e( 39 - 39) = 22.09919 eV 1 --> A + e( 40 - 40) = 22.51545 eV 1 --> A + e( 41 - 41) = 22.58860 eV 1 --> A + e( 42 - 42) = 22.82269 eV 1 --> A + e( 43 - 43) = 23.01465 eV 1 --> A + e( 44 - 44) = 23.44995 eV 1 --> A + e( 45 - 45) = 23.75983 eV 1 --> A + e( 46 - 46) = 23.84136 eV 1 --> A + e( 47 - 47) = 24.33143 eV 1 --> A + e( 48 - 48) = 24.46061 eV 1 --> A + e( 49 - 49) = 24.49506 eV 1 --> A + e( 50 - 50) = 24.58048 eV 1 --> A + e( 51 - 51) = 24.75285 eV 1 --> A + e( 52 - 52) = 24.76549 eV 1 --> A + e( 53 - 53) = 25.34034 eV 1 --> A + e( 54 - 54) = 25.49146 eV 1 --> A + e( 55 - 55) = 25.66313 eV 1 --> A + e( 56 - 56) = 26.66939 eV 1 --> A + e( 57 - 57) = 26.83691 eV 1 --> A + e( 58 - 58) = 26.92253 eV 1 --> A + e( 59 - 59) = 27.00215 eV 1 --> A + e( 60 - 60) = 27.04919 eV 1 --> A + e( 61 - 61) = 27.16268 eV 1 --> A + e( 62 - 62) = 27.31118 eV 1 --> A + e( 63 - 63) = 27.63932 eV 1 --> A + e( 64 - 64) = 28.11297 eV 1 --> A + e( 65 - 65) = 30.24579 eV 1 --> A + e( 66 - 66) = 32.21350 eV 1 --> A + e( 67 - 67) = 32.22847 eV 1 --> A + e( 68 - 68) = 33.48959 eV 1 --> A + e( 69 - 69) = 33.58452 eV 1 --> A + e( 70 - 70) = 33.95353 eV 1 --> A + e( 71 - 71) = 34.02868 eV 1 --> A + e( 72 - 72) = 34.12466 eV 1 --> A + e( 73 - 73) = 34.50718 eV 1 --> A + e( 74 - 74) = 35.17017 eV 1 --> A + e( 75 - 75) = 35.22612 eV 1 --> A + e( 76 - 76) = 35.31610 eV 1 --> A + e( 77 - 77) = 35.40666 eV 1 --> A + e( 78 - 78) = 36.44987 eV 1 --> A + e( 79 - 79) = 36.49440 eV 1 --> A + e( 80 - 80) = 36.50427 eV 1 --> A + e( 81 - 81) = 37.16073 eV 1 --> A + e( 82 - 82) = 38.37181 eV 1 --> A + e( 83 - 83) = 39.60646 eV 1 --> A + e( 84 - 84) = 39.67777 eV 1 --> A + e( 85 - 85) = 40.97681 eV 1 --> A + e( 86 - 86) = 41.23311 eV 1 --> A + e( 87 - 87) = 41.36255 eV 1 --> A + e( 88 - 88) = 41.39111 eV 1 --> A + e( 89 - 89) = 43.12769 eV 1 --> A + e( 90 - 90) = 43.39044 eV 1 --> A + e( 91 - 91) = 45.10387 eV 1 --> A + e( 92 - 92) = 45.12362 eV 1 --> A + e( 93 - 93) = 45.94370 eV 1 --> A + e( 94 - 94) = 46.49588 eV 1 --> A + e( 95 - 95) = 46.61702 eV 1 --> A + e( 96 - 96) = 46.76699 eV 1 --> A + e( 97 - 97) = 46.97581 eV 1 --> A + e( 98 - 98) = 49.44558 eV 1 --> A + e( 99 - 99) = 49.51942 eV 1 --> A + e(100 -100) = 49.66671 eV 1 --> A + e(101 -101) = 50.14099 eV 1 --> A + e(102 -102) = 52.51374 eV 1 --> A + e(103 -103) = 52.75833 eV 1 --> A + e(104 -104) = 52.96171 eV 1 --> A + e(105 -105) = 53.05712 eV 1 --> A + e(106 -106) = 53.34317 eV 1 --> A + e(107 -107) = 53.81854 eV 1 --> A + e(108 -108) = 53.89579 eV 1 --> A + e(109 -109) = 53.91276 eV 1 --> A + e(110 -110) = 54.02303 eV 1 --> A + e(111 -111) = 54.19050 eV 1 --> A + e(112 -112) = 54.41311 eV 1 --> A + e(113 -113) = 54.64704 eV 1 --> A + e(114 -114) = 54.90350 eV 1 --> A + e(115 -115) = 55.34397 eV 1 --> A + e(116 -116) = 55.44116 eV 1 --> A + e(117 -117) = 55.49796 eV 1 --> A + e(118 -118) = 55.50135 eV 1 --> A + e(119 -119) = 56.27257 eV 1 --> A + e(120 -120) = 57.63239 eV 1 --> A + e(121 -121) = 57.66719 eV 1 --> A + e(122 -122) = 57.74572 eV 1 --> A + e(123 -123) = 58.15349 eV 1 --> A + e(124 -124) = 58.18475 eV 1 --> A + e(125 -125) = 58.25870 eV 1 --> A + e(126 -126) = 58.50171 eV 1 --> A + e(127 -127) = 58.53771 eV 1 --> A + e(128 -128) = 58.54878 eV 1 --> A + e(129 -129) = 58.86789 eV 1 --> A + e(130 -130) = 60.44875 eV 1 --> A + e(131 -131) = 60.46586 eV 1 --> A + e(132 -132) = 61.91272 eV 1 --> A + e(133 -133) = 62.85524 eV 1 --> A + e(134 -134) = 63.07324 eV 1 --> A + e(135 -135) = 63.08731 eV 1 --> A + e(136 -136) = 63.92339 eV 1 --> A + e(137 -137) = 64.22680 eV 1 --> A + e(138 -138) = 64.33354 eV 1 --> A + e(139 -139) = 65.05122 eV 1 --> A + e(140 -140) = 65.26951 eV 1 --> A + e(141 -141) = 65.30299 eV 1 --> A + e(142 -142) = 66.97761 eV 1 --> A + e(143 -143) = 67.42838 eV 1 --> A + e(144 -144) = 67.52648 eV 1 --> A + e(145 -145) = 67.54153 eV 1 --> A + e(146 -146) = 67.62582 eV 1 --> A + e(147 -147) = 67.62861 eV 1 --> A + e(148 -148) = 68.10428 eV 1 --> A + e(149 -149) = 68.30414 eV 1 --> A + e(150 -150) = 68.33191 eV 1 --> A + e(151 -151) = 68.44000 eV 1 --> A + e(152 -152) = 69.07278 eV 1 --> A + e(153 -153) = 69.11312 eV 1 --> A + e(154 -154) = 70.80614 eV 1 --> A + e(155 -155) = 70.87349 eV 1 --> A + e(156 -156) = 70.92892 eV 1 --> A + e(157 -157) = 71.03765 eV 1 --> A + e(158 -158) = 71.16717 eV 1 --> A + e(159 -159) = 71.67027 eV 1 --> A + e(160 -160) = 71.69599 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13333, 0.49583, 0.12083 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.58211 eV 1 --> A + e( 2 - 2) = -5.57825 eV 1 --> A + e( 3 - 3) = -5.50342 eV 1 --> A + e( 4 - 4) = -3.46606 eV 1 --> A + e( 5 - 5) = -3.25498 eV 1 --> A + e( 6 - 6) = -1.37473 eV 1 --> A + e( 7 - 7) = -0.13680 eV 1 --> A + e( 8 - 8) = -0.13068 eV 1 --> A + e( 9 - 9) = 1.90935 eV 1 --> A + e( 10 - 10) = 1.91512 eV 1 --> A + e( 11 - 11) = 2.88505 eV 1 --> A + e( 12 - 12) = 4.26574 eV 1 --> A + e( 13 - 13) = 4.59967 eV 1 --> A + e( 14 - 14) = 4.79588 eV 1 --> A + e( 15 - 15) = 4.99042 eV 1 --> A + e( 16 - 16) = 4.99521 eV 1 --> A + e( 17 - 17) = 5.86076 eV 1 --> A + e( 18 - 18) = 6.03561 eV 1 --> A + e( 19 - 19) = 6.83769 eV 1 --> A + e( 20 - 20) = 6.84131 eV 1 --> A + e( 21 - 21) = 6.90622 eV 1 --> A + e( 22 - 22) = 6.96823 eV 1 --> A + e( 23 - 23) = 7.04780 eV 1 --> A + e( 24 - 24) = 7.85838 eV 1 --> A + e( 25 - 25) = 9.06036 eV 1 --> A + e( 26 - 26) = 9.13648 eV 1 --> A + e( 27 - 27) = 9.27098 eV 1 --> A + e( 28 - 28) = 9.38647 eV 1 --> A + e( 29 - 29) = 9.45414 eV 1 --> A + e( 30 - 30) = 9.79325 eV 1 --> A + e( 31 - 31) = 9.90303 eV 1 --> A + e( 32 - 32) = 11.66143 eV 1 --> A + e( 33 - 33) = 18.91540 eV 1 --> A + e( 34 - 34) = 18.93830 eV 1 --> A + e( 35 - 35) = 20.15998 eV 1 --> A + e( 36 - 36) = 21.54860 eV 1 --> A + e( 37 - 37) = 21.73125 eV 1 --> A + e( 38 - 38) = 21.94448 eV 1 --> A + e( 39 - 39) = 22.08466 eV 1 --> A + e( 40 - 40) = 22.58812 eV 1 --> A + e( 41 - 41) = 22.60704 eV 1 --> A + e( 42 - 42) = 22.83011 eV 1 --> A + e( 43 - 43) = 22.92703 eV 1 --> A + e( 44 - 44) = 23.46566 eV 1 --> A + e( 45 - 45) = 23.78297 eV 1 --> A + e( 46 - 46) = 23.80485 eV 1 --> A + e( 47 - 47) = 24.42996 eV 1 --> A + e( 48 - 48) = 24.47251 eV 1 --> A + e( 49 - 49) = 24.53748 eV 1 --> A + e( 50 - 50) = 24.59457 eV 1 --> A + e( 51 - 51) = 24.66856 eV 1 --> A + e( 52 - 52) = 24.68316 eV 1 --> A + e( 53 - 53) = 25.41739 eV 1 --> A + e( 54 - 54) = 25.49284 eV 1 --> A + e( 55 - 55) = 25.64191 eV 1 --> A + e( 56 - 56) = 26.74669 eV 1 --> A + e( 57 - 57) = 26.80781 eV 1 --> A + e( 58 - 58) = 26.97549 eV 1 --> A + e( 59 - 59) = 26.99543 eV 1 --> A + e( 60 - 60) = 27.03459 eV 1 --> A + e( 61 - 61) = 27.06484 eV 1 --> A + e( 62 - 62) = 27.19032 eV 1 --> A + e( 63 - 63) = 27.64993 eV 1 --> A + e( 64 - 64) = 28.11265 eV 1 --> A + e( 65 - 65) = 30.24313 eV 1 --> A + e( 66 - 66) = 32.26350 eV 1 --> A + e( 67 - 67) = 32.26676 eV 1 --> A + e( 68 - 68) = 33.57438 eV 1 --> A + e( 69 - 69) = 33.59250 eV 1 --> A + e( 70 - 70) = 33.82507 eV 1 --> A + e( 71 - 71) = 34.03673 eV 1 --> A + e( 72 - 72) = 34.08530 eV 1 --> A + e( 73 - 73) = 34.49930 eV 1 --> A + e( 74 - 74) = 35.21146 eV 1 --> A + e( 75 - 75) = 35.26028 eV 1 --> A + e( 76 - 76) = 35.30592 eV 1 --> A + e( 77 - 77) = 35.33067 eV 1 --> A + e( 78 - 78) = 36.40272 eV 1 --> A + e( 79 - 79) = 36.47857 eV 1 --> A + e( 80 - 80) = 36.48104 eV 1 --> A + e( 81 - 81) = 37.16147 eV 1 --> A + e( 82 - 82) = 38.36299 eV 1 --> A + e( 83 - 83) = 39.57588 eV 1 --> A + e( 84 - 84) = 39.61224 eV 1 --> A + e( 85 - 85) = 41.11948 eV 1 --> A + e( 86 - 86) = 41.24688 eV 1 --> A + e( 87 - 87) = 41.42851 eV 1 --> A + e( 88 - 88) = 41.43543 eV 1 --> A + e( 89 - 89) = 43.19140 eV 1 --> A + e( 90 - 90) = 43.32387 eV 1 --> A + e( 91 - 91) = 45.10523 eV 1 --> A + e( 92 - 92) = 45.11033 eV 1 --> A + e( 93 - 93) = 46.10749 eV 1 --> A + e( 94 - 94) = 46.40040 eV 1 --> A + e( 95 - 95) = 46.66751 eV 1 --> A + e( 96 - 96) = 46.74313 eV 1 --> A + e( 97 - 97) = 46.97683 eV 1 --> A + e( 98 - 98) = 49.46172 eV 1 --> A + e( 99 - 99) = 49.57315 eV 1 --> A + e(100 -100) = 49.64848 eV 1 --> A + e(101 -101) = 49.96147 eV 1 --> A + e(102 -102) = 52.45868 eV 1 --> A + e(103 -103) = 52.69088 eV 1 --> A + e(104 -104) = 52.79588 eV 1 --> A + e(105 -105) = 53.16020 eV 1 --> A + e(106 -106) = 53.30459 eV 1 --> A + e(107 -107) = 53.79907 eV 1 --> A + e(108 -108) = 53.93806 eV 1 --> A + e(109 -109) = 53.94239 eV 1 --> A + e(110 -110) = 54.16406 eV 1 --> A + e(111 -111) = 54.21156 eV 1 --> A + e(112 -112) = 54.36641 eV 1 --> A + e(113 -113) = 54.69955 eV 1 --> A + e(114 -114) = 54.82050 eV 1 --> A + e(115 -115) = 55.33172 eV 1 --> A + e(116 -116) = 55.38475 eV 1 --> A + e(117 -117) = 55.55420 eV 1 --> A + e(118 -118) = 55.55516 eV 1 --> A + e(119 -119) = 56.26208 eV 1 --> A + e(120 -120) = 57.60349 eV 1 --> A + e(121 -121) = 57.64083 eV 1 --> A + e(122 -122) = 57.67544 eV 1 --> A + e(123 -123) = 58.21361 eV 1 --> A + e(124 -124) = 58.22244 eV 1 --> A + e(125 -125) = 58.40408 eV 1 --> A + e(126 -126) = 58.53128 eV 1 --> A + e(127 -127) = 58.57013 eV 1 --> A + e(128 -128) = 58.57538 eV 1 --> A + e(129 -129) = 58.73990 eV 1 --> A + e(130 -130) = 60.42573 eV 1 --> A + e(131 -131) = 60.43010 eV 1 --> A + e(132 -132) = 61.98636 eV 1 --> A + e(133 -133) = 63.00131 eV 1 --> A + e(134 -134) = 63.00494 eV 1 --> A + e(135 -135) = 63.23957 eV 1 --> A + e(136 -136) = 63.92459 eV 1 --> A + e(137 -137) = 63.93984 eV 1 --> A + e(138 -138) = 64.49498 eV 1 --> A + e(139 -139) = 64.85461 eV 1 --> A + e(140 -140) = 65.19983 eV 1 --> A + e(141 -141) = 65.20831 eV 1 --> A + e(142 -142) = 67.03851 eV 1 --> A + e(143 -143) = 67.49834 eV 1 --> A + e(144 -144) = 67.52295 eV 1 --> A + e(145 -145) = 67.62712 eV 1 --> A + e(146 -146) = 67.67252 eV 1 --> A + e(147 -147) = 67.70167 eV 1 --> A + e(148 -148) = 67.94286 eV 1 --> A + e(149 -149) = 68.36743 eV 1 --> A + e(150 -150) = 68.38319 eV 1 --> A + e(151 -151) = 68.39534 eV 1 --> A + e(152 -152) = 69.06326 eV 1 --> A + e(153 -153) = 69.07927 eV 1 --> A + e(154 -154) = 70.85498 eV 1 --> A + e(155 -155) = 70.86360 eV 1 --> A + e(156 -156) = 70.86636 eV 1 --> A + e(157 -157) = 70.95697 eV 1 --> A + e(158 -158) = 71.50196 eV 1 --> A + e(159 -159) = 71.65254 eV 1 --> A + e(160 -160) = 71.65915 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12500, 0.50000, 0.12500 ) + + point group C_s (m) + there are 2 classes + the character table: + + E s +A' 1.00 1.00 +A'' 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + s 2 + + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.55514 eV 1 --> A' + e( 2 - 3) = -5.55102 eV 2 --> 2 A' + e( 4 - 5) = -3.37049 eV 2 --> A' + e( 4 - 5) = -3.37049 eV 2 --> A'' + e( 6 - 6) = -1.41282 eV 1 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A'' + e( 9 - 10) = 1.91671 eV 2 --> A' + e( 9 - 10) = 1.91671 eV 2 --> A'' + e( 11 - 11) = 2.91280 eV 1 --> A' + e( 12 - 12) = 4.27984 eV 1 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A'' + e( 15 - 16) = 4.97149 eV 2 --> A' + e( 15 - 16) = 4.97149 eV 2 --> A'' + e( 17 - 18) = 5.93916 eV 2 --> A' + e( 17 - 18) = 5.93916 eV 2 --> A'' + e( 19 - 20) = 6.80171 eV 2 --> A' + e( 19 - 20) = 6.80171 eV 2 --> A'' + e( 21 - 21) = 6.86956 eV 1 --> A' + e( 22 - 23) = 7.05091 eV 2 --> 2 A' + e( 24 - 24) = 7.81775 eV 1 --> A' + e( 25 - 25) = 9.08402 eV 1 --> A'' + e( 26 - 27) = 9.23422 eV 2 --> A' + e( 26 - 27) = 9.23422 eV 2 --> A'' + e( 28 - 29) = 9.42870 eV 2 --> 2 A'' + e( 30 - 31) = 9.83054 eV 2 --> 2 A' + e( 32 - 32) = 11.64543 eV 1 --> A'' + e( 33 - 34) = 18.89612 eV 2 --> 2 A' + e( 35 - 35) = 20.17490 eV 1 --> A' + e( 36 - 36) = 21.58366 eV 1 --> A'' + e( 37 - 38) = 21.87288 eV 2 --> A' + e( 37 - 38) = 21.87288 eV 2 --> A'' + e( 39 - 39) = 22.07785 eV 1 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A'' + e( 42 - 43) = 22.83756 eV 2 --> A' + e( 42 - 43) = 22.83756 eV 2 --> A'' + e( 44 - 44) = 23.49480 eV 1 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A'' + e( 47 - 48) = 24.47419 eV 2 --> 2 A' + e( 49 - 50) = 24.60456 eV 2 --> 2 A'' + e( 51 - 52) = 24.61388 eV 2 --> 2 A' + e( 53 - 54) = 25.49722 eV 2 --> A' + e( 53 - 54) = 25.49722 eV 2 --> A'' + e( 55 - 55) = 25.60998 eV 1 --> A'' + e( 56 - 57) = 26.77916 eV 2 --> A' + e( 56 - 57) = 26.77916 eV 2 --> A'' + e( 58 - 59) = 26.94940 eV 2 --> A' + e( 58 - 59) = 26.94940 eV 2 --> A'' + e( 60 - 61) = 27.06377 eV 2 --> A' + e( 60 - 61) = 27.06377 eV 2 --> A'' + e( 62 - 62) = 27.06944 eV 1 --> A' + e( 63 - 63) = 27.65803 eV 1 --> A' + e( 64 - 64) = 28.10214 eV 1 --> A' + e( 65 - 65) = 30.25506 eV 1 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A'' + e( 68 - 68) = 33.57095 eV 1 --> A'' + e( 69 - 70) = 33.69061 eV 2 --> A' + e( 69 - 70) = 33.69061 eV 2 --> A'' + e( 71 - 72) = 34.04575 eV 2 --> 2 A' + e( 73 - 73) = 34.49338 eV 1 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A'' + e( 76 - 77) = 35.29330 eV 2 --> 2 A' + e( 78 - 78) = 36.35788 eV 1 --> A'' + e( 79 - 80) = 36.45912 eV 2 --> A' + e( 79 - 80) = 36.45912 eV 2 --> A'' + e( 81 - 81) = 37.17386 eV 1 --> A' + e( 82 - 82) = 38.36311 eV 1 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A'' + e( 85 - 86) = 41.23265 eV 2 --> 2 A'' + e( 87 - 88) = 41.47390 eV 2 --> A' + e( 87 - 88) = 41.47390 eV 2 --> A'' + e( 89 - 90) = 43.29295 eV 2 --> 2 A' + e( 91 - 92) = 45.11429 eV 2 --> A' + e( 91 - 92) = 45.11429 eV 2 --> A'' + e( 93 - 93) = 46.22897 eV 1 --> A' + e( 94 - 94) = 46.35249 eV 1 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A'' + e( 97 - 97) = 46.96912 eV 1 --> A' + e( 98 - 99) = 49.44991 eV 2 --> 2 A'' + e(100 -101) = 49.78722 eV 2 --> A' + e(100 -101) = 49.78722 eV 2 --> A'' + e(102 -102) = 52.40902 eV 1 --> A' + e(103 -104) = 52.65517 eV 2 --> 2 A' + e(105 -106) = 53.26772 eV 2 --> 2 A'' + e(107 -107) = 53.77641 eV 1 --> A' + e(108 -109) = 53.96890 eV 2 --> A' + e(108 -109) = 53.96890 eV 2 --> A'' + e(110 -110) = 54.23478 eV 1 --> A'' + e(111 -112) = 54.28412 eV 2 --> A' + e(111 -112) = 54.28412 eV 2 --> A'' + e(113 -114) = 54.77801 eV 2 --> A' + e(113 -114) = 54.77801 eV 2 --> A'' + e(115 -116) = 55.32655 eV 2 --> 2 A' + e(117 -118) = 55.60143 eV 2 --> A' + e(117 -118) = 55.60143 eV 2 --> A'' + e(119 -119) = 56.24597 eV 1 --> A' + e(120 -120) = 57.57455 eV 1 --> A'' + e(121 -122) = 57.61239 eV 2 --> A' + e(121 -122) = 57.61239 eV 2 --> A'' + e(123 -124) = 58.26261 eV 2 --> A' + e(123 -124) = 58.26261 eV 2 --> A'' + e(125 -125) = 58.53031 eV 1 --> A'' + e(126 -126) = 58.53329 eV 1 --> A' + e(127 -128) = 58.60073 eV 2 --> 2 A' + e(129 -129) = 58.63380 eV 1 --> A' + e(130 -131) = 60.38405 eV 2 --> A' + e(130 -131) = 60.38405 eV 2 --> A'' + e(132 -132) = 62.08587 eV 1 --> A' + e(133 -134) = 62.95023 eV 2 --> A' + e(133 -134) = 62.95023 eV 2 --> A'' + e(135 -136) = 63.61658 eV 2 --> A' + e(135 -136) = 63.61658 eV 2 --> A'' + e(137 -137) = 63.97409 eV 1 --> A'' + e(138 -139) = 64.65855 eV 2 --> 2 A' + e(140 -141) = 65.13248 eV 2 --> A' + e(140 -141) = 65.13248 eV 2 --> A'' + e(142 -142) = 67.09316 eV 1 --> A' + e(143 -144) = 67.52134 eV 2 --> A' + e(143 -144) = 67.52134 eV 2 --> A'' + e(145 -146) = 67.71316 eV 2 --> A' + e(145 -146) = 67.71316 eV 2 --> A'' + e(147 -148) = 67.78395 eV 2 --> 2 A'' + e(149 -150) = 68.39042 eV 2 --> A' + e(149 -150) = 68.39042 eV 2 --> A'' + e(151 -151) = 68.45336 eV 1 --> A'' + e(152 -153) = 69.03581 eV 2 --> A' + e(152 -153) = 69.03581 eV 2 --> A'' + e(154 -154) = 70.79286 eV 1 --> A'' + e(155 -155) = 70.84317 eV 1 --> A' + e(156 -157) = 70.88406 eV 2 --> A' + e(156 -157) = 70.88406 eV 2 --> A'' + e(158 -159) = 71.62306 eV 2 --> A' + e(158 -159) = 71.62306 eV 2 --> A'' + e(160 -160) = 71.85490 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12083, 0.50000, 0.12083 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.56924 eV 2 --> 2 A' + e( 3 - 3) = -5.49904 eV 1 --> A' + e( 4 - 5) = -3.38852 eV 2 --> A' + e( 4 - 5) = -3.38852 eV 2 --> A'' + e( 6 - 6) = -1.48783 eV 1 --> A' + e( 7 - 8) = -0.05792 eV 2 --> A' + e( 7 - 8) = -0.05792 eV 2 --> A'' + e( 9 - 10) = 1.93575 eV 2 --> A' + e( 9 - 10) = 1.93575 eV 2 --> A'' + e( 11 - 11) = 2.96389 eV 1 --> A' + e( 12 - 12) = 4.31581 eV 1 --> A' + e( 13 - 14) = 4.69958 eV 2 --> A' + e( 13 - 14) = 4.69958 eV 2 --> A'' + e( 15 - 16) = 4.92679 eV 2 --> A' + e( 15 - 16) = 4.92679 eV 2 --> A'' + e( 17 - 18) = 5.92834 eV 2 --> A' + e( 17 - 18) = 5.92834 eV 2 --> A'' + e( 19 - 20) = 6.73772 eV 2 --> A' + e( 19 - 20) = 6.73772 eV 2 --> A'' + e( 21 - 21) = 6.79007 eV 1 --> A' + e( 22 - 23) = 7.13644 eV 2 --> 2 A' + e( 24 - 24) = 7.74353 eV 1 --> A' + e( 25 - 25) = 9.12460 eV 1 --> A'' + e( 26 - 27) = 9.29798 eV 2 --> A' + e( 26 - 27) = 9.29798 eV 2 --> A'' + e( 28 - 29) = 9.41815 eV 2 --> 2 A'' + e( 30 - 31) = 9.81618 eV 2 --> 2 A' + e( 32 - 32) = 11.60625 eV 1 --> A'' + e( 33 - 34) = 18.84182 eV 2 --> 2 A' + e( 35 - 35) = 20.21466 eV 1 --> A' + e( 36 - 36) = 21.63894 eV 1 --> A'' + e( 37 - 38) = 21.94670 eV 2 --> A' + e( 37 - 38) = 21.94670 eV 2 --> A'' + e( 39 - 39) = 22.07132 eV 1 --> A' + e( 40 - 41) = 22.67094 eV 2 --> A' + e( 40 - 41) = 22.67094 eV 2 --> A'' + e( 42 - 43) = 22.75915 eV 2 --> A' + e( 42 - 43) = 22.75915 eV 2 --> A'' + e( 44 - 44) = 23.56691 eV 1 --> A' + e( 45 - 46) = 23.83414 eV 2 --> A' + e( 45 - 46) = 23.83414 eV 2 --> A'' + e( 47 - 48) = 24.45031 eV 2 --> 2 A' + e( 49 - 50) = 24.61016 eV 2 --> 2 A' + e( 51 - 52) = 24.63129 eV 2 --> 2 A'' + e( 53 - 53) = 25.53530 eV 1 --> A'' + e( 54 - 55) = 25.58554 eV 2 --> A' + e( 54 - 55) = 25.58554 eV 2 --> A'' + e( 56 - 57) = 26.72651 eV 2 --> A' + e( 56 - 57) = 26.72651 eV 2 --> A'' + e( 58 - 59) = 26.90305 eV 2 --> A' + e( 58 - 59) = 26.90305 eV 2 --> A'' + e( 60 - 61) = 27.01054 eV 2 --> A' + e( 60 - 61) = 27.01054 eV 2 --> A'' + e( 62 - 62) = 27.06775 eV 1 --> A' + e( 63 - 63) = 27.66476 eV 1 --> A' + e( 64 - 64) = 28.07161 eV 1 --> A' + e( 65 - 65) = 30.29864 eV 1 --> A' + e( 66 - 67) = 32.38749 eV 2 --> A' + e( 66 - 67) = 32.38749 eV 2 --> A'' + e( 68 - 68) = 33.57209 eV 1 --> A'' + e( 69 - 70) = 33.65290 eV 2 --> A' + e( 69 - 70) = 33.65290 eV 2 --> A'' + e( 71 - 72) = 34.01663 eV 2 --> 2 A' + e( 73 - 73) = 34.48248 eV 1 --> A' + e( 74 - 75) = 35.22218 eV 2 --> A' + e( 74 - 75) = 35.22218 eV 2 --> A'' + e( 76 - 77) = 35.31169 eV 2 --> 2 A' + e( 78 - 78) = 36.27165 eV 1 --> A'' + e( 79 - 80) = 36.41765 eV 2 --> A' + e( 79 - 80) = 36.41765 eV 2 --> A'' + e( 81 - 81) = 37.21018 eV 1 --> A' + e( 82 - 82) = 38.37136 eV 1 --> A' + e( 83 - 84) = 39.45243 eV 2 --> A' + e( 83 - 84) = 39.45243 eV 2 --> A'' + e( 85 - 86) = 41.30221 eV 2 --> 2 A'' + e( 87 - 88) = 41.54614 eV 2 --> A' + e( 87 - 88) = 41.54614 eV 2 --> A'' + e( 89 - 90) = 43.40207 eV 2 --> 2 A' + e( 91 - 92) = 45.14131 eV 2 --> A' + e( 91 - 92) = 45.14131 eV 2 --> A'' + e( 93 - 93) = 46.28901 eV 1 --> A' + e( 94 - 94) = 46.44369 eV 1 --> A' + e( 95 - 96) = 46.71200 eV 2 --> A' + e( 95 - 96) = 46.71200 eV 2 --> A'' + e( 97 - 97) = 46.94517 eV 1 --> A' + e( 98 - 99) = 49.28647 eV 2 --> 2 A'' + e(100 -101) = 49.76049 eV 2 --> A' + e(100 -101) = 49.76049 eV 2 --> A'' + e(102 -102) = 52.31529 eV 1 --> A' + e(103 -104) = 52.50803 eV 2 --> 2 A' + e(105 -106) = 53.34079 eV 2 --> 2 A'' + e(107 -107) = 53.73075 eV 1 --> A' + e(108 -109) = 54.02015 eV 2 --> A' + e(108 -109) = 54.02015 eV 2 --> A'' + e(110 -110) = 54.28319 eV 1 --> A'' + e(111 -112) = 54.29480 eV 2 --> A' + e(111 -112) = 54.29480 eV 2 --> A'' + e(113 -114) = 54.85031 eV 2 --> A' + e(113 -114) = 54.85031 eV 2 --> A'' + e(115 -116) = 55.26708 eV 2 --> 2 A' + e(117 -118) = 55.69041 eV 2 --> A' + e(117 -118) = 55.69041 eV 2 --> A'' + e(119 -119) = 56.20905 eV 1 --> A' + e(120 -120) = 57.51690 eV 1 --> A'' + e(121 -122) = 57.53593 eV 2 --> A' + e(121 -122) = 57.53593 eV 2 --> A'' + e(123 -124) = 58.34965 eV 2 --> A' + e(123 -124) = 58.34965 eV 2 --> A'' + e(125 -125) = 58.44252 eV 1 --> A' + e(126 -126) = 58.50999 eV 1 --> A' + e(127 -128) = 58.65400 eV 2 --> 2 A' + e(129 -129) = 58.76302 eV 1 --> A'' + e(130 -131) = 60.28281 eV 2 --> A' + e(130 -131) = 60.28281 eV 2 --> A'' + e(132 -132) = 62.31122 eV 1 --> A' + e(133 -134) = 62.87256 eV 2 --> A' + e(133 -134) = 62.87256 eV 2 --> A'' + e(135 -136) = 63.68379 eV 2 --> A' + e(135 -136) = 63.68379 eV 2 --> A'' + e(137 -137) = 64.05952 eV 1 --> A'' + e(138 -139) = 64.62838 eV 2 --> 2 A' + e(140 -141) = 65.00243 eV 2 --> A' + e(140 -141) = 65.00243 eV 2 --> A'' + e(142 -142) = 67.19672 eV 1 --> A' + e(143 -144) = 67.52542 eV 2 --> A' + e(143 -144) = 67.52542 eV 2 --> A'' + e(145 -146) = 67.71258 eV 2 --> 2 A'' + e(147 -148) = 67.84211 eV 2 --> A' + e(147 -148) = 67.84211 eV 2 --> A'' + e(149 -150) = 68.42930 eV 2 --> A' + e(149 -150) = 68.42930 eV 2 --> A'' + e(151 -151) = 68.58068 eV 1 --> A'' + e(152 -153) = 68.95402 eV 2 --> A' + e(152 -153) = 68.95402 eV 2 --> A'' + e(154 -154) = 70.68076 eV 1 --> A'' + e(155 -155) = 70.79288 eV 1 --> A' + e(156 -157) = 70.81983 eV 2 --> A' + e(156 -157) = 70.81983 eV 2 --> A'' + e(158 -159) = 71.55812 eV 2 --> A' + e(158 -159) = 71.55812 eV 2 --> A'' + e(160 -160) = 71.91397 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.11667, 0.50000, 0.11667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.58685 eV 2 --> 2 A' + e( 3 - 3) = -5.44238 eV 1 --> A' + e( 4 - 5) = -3.40596 eV 2 --> A' + e( 4 - 5) = -3.40596 eV 2 --> A'' + e( 6 - 6) = -1.56309 eV 1 --> A' + e( 7 - 8) = -0.01003 eV 2 --> A' + e( 7 - 8) = -0.01003 eV 2 --> A'' + e( 9 - 10) = 1.95274 eV 2 --> A' + e( 9 - 10) = 1.95274 eV 2 --> A'' + e( 11 - 11) = 3.01552 eV 1 --> A' + e( 12 - 12) = 4.35300 eV 1 --> A' + e( 13 - 14) = 4.69920 eV 2 --> A' + e( 13 - 14) = 4.69920 eV 2 --> A'' + e( 15 - 16) = 4.88349 eV 2 --> A' + e( 15 - 16) = 4.88349 eV 2 --> A'' + e( 17 - 18) = 5.91782 eV 2 --> A' + e( 17 - 18) = 5.91782 eV 2 --> A'' + e( 19 - 20) = 6.67305 eV 2 --> A' + e( 19 - 20) = 6.67305 eV 2 --> A'' + e( 21 - 21) = 6.71097 eV 1 --> A' + e( 22 - 23) = 7.22101 eV 2 --> 2 A' + e( 24 - 24) = 7.66964 eV 1 --> A' + e( 25 - 25) = 9.16542 eV 1 --> A'' + e( 26 - 27) = 9.36047 eV 2 --> A' + e( 26 - 27) = 9.36047 eV 2 --> A'' + e( 28 - 29) = 9.40791 eV 2 --> 2 A'' + e( 30 - 31) = 9.80152 eV 2 --> 2 A' + e( 32 - 32) = 11.56676 eV 1 --> A'' + e( 33 - 34) = 18.78795 eV 2 --> 2 A' + e( 35 - 35) = 20.25460 eV 1 --> A' + e( 36 - 36) = 21.69474 eV 1 --> A'' + e( 37 - 38) = 22.01992 eV 2 --> A' + e( 37 - 38) = 22.01992 eV 2 --> A'' + e( 39 - 39) = 22.06336 eV 1 --> A' + e( 40 - 41) = 22.67975 eV 2 --> A' + e( 40 - 41) = 22.67975 eV 2 --> A'' + e( 42 - 43) = 22.71520 eV 2 --> A' + e( 42 - 43) = 22.71520 eV 2 --> A'' + e( 44 - 44) = 23.63937 eV 1 --> A' + e( 45 - 46) = 23.86650 eV 2 --> A' + e( 45 - 46) = 23.86650 eV 2 --> A'' + e( 47 - 48) = 24.41050 eV 2 --> 2 A' + e( 49 - 50) = 24.62365 eV 2 --> 2 A' + e( 51 - 52) = 24.65725 eV 2 --> 2 A'' + e( 53 - 53) = 25.46069 eV 1 --> A'' + e( 54 - 55) = 25.67459 eV 2 --> A' + e( 54 - 55) = 25.67459 eV 2 --> A'' + e( 56 - 57) = 26.67223 eV 2 --> A' + e( 56 - 57) = 26.67223 eV 2 --> A'' + e( 58 - 59) = 26.85534 eV 2 --> A' + e( 58 - 59) = 26.85534 eV 2 --> A'' + e( 60 - 61) = 26.95522 eV 2 --> A' + e( 60 - 61) = 26.95522 eV 2 --> A'' + e( 62 - 62) = 27.06666 eV 1 --> A' + e( 63 - 63) = 27.66011 eV 1 --> A' + e( 64 - 64) = 28.04130 eV 1 --> A' + e( 65 - 65) = 30.35298 eV 1 --> A' + e( 66 - 67) = 32.47005 eV 2 --> A' + e( 66 - 67) = 32.47005 eV 2 --> A'' + e( 68 - 68) = 33.57494 eV 1 --> A'' + e( 69 - 70) = 33.61616 eV 2 --> A' + e( 69 - 70) = 33.61616 eV 2 --> A'' + e( 71 - 72) = 33.98827 eV 2 --> 2 A' + e( 73 - 73) = 34.46945 eV 1 --> A' + e( 74 - 75) = 35.18919 eV 2 --> A' + e( 74 - 75) = 35.18919 eV 2 --> A'' + e( 76 - 77) = 35.32957 eV 2 --> 2 A' + e( 78 - 78) = 36.18657 eV 1 --> A'' + e( 79 - 80) = 36.37524 eV 2 --> A' + e( 79 - 80) = 36.37524 eV 2 --> A'' + e( 81 - 81) = 37.24687 eV 1 --> A' + e( 82 - 82) = 38.37868 eV 1 --> A' + e( 83 - 84) = 39.36222 eV 2 --> A' + e( 83 - 84) = 39.36222 eV 2 --> A'' + e( 85 - 86) = 41.37300 eV 2 --> 2 A'' + e( 87 - 88) = 41.61910 eV 2 --> A' + e( 87 - 88) = 41.61910 eV 2 --> A'' + e( 89 - 90) = 43.51201 eV 2 --> 2 A' + e( 91 - 92) = 45.16209 eV 2 --> A' + e( 91 - 92) = 45.16209 eV 2 --> A'' + e( 93 - 93) = 46.34569 eV 1 --> A' + e( 94 - 94) = 46.53593 eV 1 --> A' + e( 95 - 96) = 46.71352 eV 2 --> A' + e( 95 - 96) = 46.71352 eV 2 --> A'' + e( 97 - 97) = 46.92193 eV 1 --> A' + e( 98 - 99) = 49.12469 eV 2 --> 2 A'' + e(100 -101) = 49.73488 eV 2 --> A' + e(100 -101) = 49.73488 eV 2 --> A'' + e(102 -102) = 52.22145 eV 1 --> A' + e(103 -104) = 52.35982 eV 2 --> 2 A' + e(105 -106) = 53.41272 eV 2 --> 2 A'' + e(107 -107) = 53.69118 eV 1 --> A' + e(108 -109) = 54.07203 eV 2 --> A' + e(108 -109) = 54.07203 eV 2 --> A'' + e(110 -111) = 54.30732 eV 2 --> A' + e(110 -111) = 54.30732 eV 2 --> A'' + e(112 -112) = 54.33199 eV 1 --> A'' + e(113 -114) = 54.92160 eV 2 --> A' + e(113 -114) = 54.92160 eV 2 --> A'' + e(115 -116) = 55.21107 eV 2 --> 2 A' + e(117 -118) = 55.78467 eV 2 --> A' + e(117 -118) = 55.78467 eV 2 --> A'' + e(119 -119) = 56.17382 eV 1 --> A' + e(120 -121) = 57.45857 eV 2 --> A' + e(120 -121) = 57.45857 eV 2 --> A'' + e(122 -122) = 57.45912 eV 1 --> A'' + e(123 -123) = 58.34822 eV 1 --> A' + e(124 -124) = 58.38797 eV 1 --> A' + e(125 -126) = 58.43194 eV 2 --> A' + e(125 -126) = 58.43194 eV 2 --> A'' + e(127 -128) = 58.70471 eV 2 --> 2 A' + e(129 -129) = 58.99575 eV 1 --> A'' + e(130 -131) = 60.18063 eV 2 --> A' + e(130 -131) = 60.18063 eV 2 --> A'' + e(132 -132) = 62.53691 eV 1 --> A' + e(133 -134) = 62.79534 eV 2 --> A' + e(133 -134) = 62.79534 eV 2 --> A'' + e(135 -136) = 63.74992 eV 2 --> A' + e(135 -136) = 63.74992 eV 2 --> A'' + e(137 -137) = 64.14352 eV 1 --> A'' + e(138 -139) = 64.59936 eV 2 --> 2 A' + e(140 -141) = 64.86599 eV 2 --> A' + e(140 -141) = 64.86599 eV 2 --> A'' + e(142 -142) = 67.30219 eV 1 --> A' + e(143 -144) = 67.53720 eV 2 --> A' + e(143 -144) = 67.53720 eV 2 --> A'' + e(145 -146) = 67.64219 eV 2 --> 2 A'' + e(147 -148) = 67.96559 eV 2 --> A' + e(147 -148) = 67.96559 eV 2 --> A'' + e(149 -150) = 68.46700 eV 2 --> A' + e(149 -150) = 68.46700 eV 2 --> A'' + e(151 -151) = 68.70145 eV 1 --> A'' + e(152 -153) = 68.87336 eV 2 --> A' + e(152 -153) = 68.87336 eV 2 --> A'' + e(154 -154) = 70.56974 eV 1 --> A'' + e(155 -155) = 70.74397 eV 1 --> A' + e(156 -157) = 70.75415 eV 2 --> A' + e(156 -157) = 70.75415 eV 2 --> A'' + e(158 -159) = 71.49488 eV 2 --> A' + e(158 -159) = 71.49488 eV 2 --> A'' + e(160 -160) = 71.91768 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.11250, 0.50000, 0.11250 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.60385 eV 2 --> 2 A' + e( 3 - 3) = -5.38517 eV 1 --> A' + e( 4 - 5) = -3.42279 eV 2 --> A' + e( 4 - 5) = -3.42279 eV 2 --> A'' + e( 6 - 6) = -1.63863 eV 1 --> A' + e( 7 - 8) = 0.03822 eV 2 --> A' + e( 7 - 8) = 0.03822 eV 2 --> A'' + e( 9 - 10) = 1.96765 eV 2 --> A' + e( 9 - 10) = 1.96765 eV 2 --> A'' + e( 11 - 11) = 3.06764 eV 1 --> A' + e( 12 - 12) = 4.39003 eV 1 --> A' + e( 13 - 14) = 4.69861 eV 2 --> A' + e( 13 - 14) = 4.69861 eV 2 --> A'' + e( 15 - 16) = 4.84313 eV 2 --> A' + e( 15 - 16) = 4.84313 eV 2 --> A'' + e( 17 - 18) = 5.90762 eV 2 --> A' + e( 17 - 18) = 5.90762 eV 2 --> A'' + e( 19 - 20) = 6.60855 eV 2 --> A' + e( 19 - 20) = 6.60855 eV 2 --> A'' + e( 21 - 21) = 6.63226 eV 1 --> A' + e( 22 - 23) = 7.30456 eV 2 --> 2 A' + e( 24 - 24) = 7.59607 eV 1 --> A' + e( 25 - 25) = 9.20647 eV 1 --> A'' + e( 26 - 27) = 9.39799 eV 2 --> 2 A'' + e( 28 - 29) = 9.42201 eV 2 --> A' + e( 28 - 29) = 9.42201 eV 2 --> A'' + e( 30 - 31) = 9.78654 eV 2 --> 2 A' + e( 32 - 32) = 11.52697 eV 1 --> A'' + e( 33 - 34) = 18.73461 eV 2 --> 2 A' + e( 35 - 35) = 20.29460 eV 1 --> A' + e( 36 - 36) = 21.75104 eV 1 --> A'' + e( 37 - 37) = 22.05400 eV 1 --> A' + e( 38 - 39) = 22.09281 eV 2 --> A' + e( 38 - 39) = 22.09281 eV 2 --> A'' + e( 40 - 41) = 22.60088 eV 2 --> A' + e( 40 - 41) = 22.60088 eV 2 --> A'' + e( 42 - 43) = 22.76020 eV 2 --> A' + e( 42 - 43) = 22.76020 eV 2 --> A'' + e( 44 - 44) = 23.71219 eV 1 --> A' + e( 45 - 46) = 23.89859 eV 2 --> A' + e( 45 - 46) = 23.89859 eV 2 --> A'' + e( 47 - 48) = 24.36502 eV 2 --> 2 A' + e( 49 - 50) = 24.64404 eV 2 --> 2 A' + e( 51 - 52) = 24.68242 eV 2 --> 2 A'' + e( 53 - 53) = 25.38591 eV 1 --> A'' + e( 54 - 55) = 25.76398 eV 2 --> A' + e( 54 - 55) = 25.76398 eV 2 --> A'' + e( 56 - 57) = 26.61692 eV 2 --> A' + e( 56 - 57) = 26.61692 eV 2 --> A'' + e( 58 - 59) = 26.80773 eV 2 --> A' + e( 58 - 59) = 26.80773 eV 2 --> A'' + e( 60 - 61) = 26.89979 eV 2 --> A' + e( 60 - 61) = 26.89979 eV 2 --> A'' + e( 62 - 62) = 27.06619 eV 1 --> A' + e( 63 - 63) = 27.64174 eV 1 --> A' + e( 64 - 64) = 28.01113 eV 1 --> A' + e( 65 - 65) = 30.41417 eV 1 --> A' + e( 66 - 67) = 32.55379 eV 2 --> A' + e( 66 - 67) = 32.55379 eV 2 --> A'' + e( 68 - 68) = 33.57950 eV 1 --> A'' + e( 69 - 70) = 33.58048 eV 2 --> A' + e( 69 - 70) = 33.58048 eV 2 --> A'' + e( 71 - 72) = 33.96069 eV 2 --> 2 A' + e( 73 - 73) = 34.45426 eV 1 --> A' + e( 74 - 75) = 35.15488 eV 2 --> A' + e( 74 - 75) = 35.15488 eV 2 --> A'' + e( 76 - 77) = 35.34694 eV 2 --> 2 A' + e( 78 - 78) = 36.10266 eV 1 --> A'' + e( 79 - 80) = 36.33193 eV 2 --> A' + e( 79 - 80) = 36.33193 eV 2 --> A'' + e( 81 - 81) = 37.28384 eV 1 --> A' + e( 82 - 82) = 38.38459 eV 1 --> A' + e( 83 - 84) = 39.27498 eV 2 --> A' + e( 83 - 84) = 39.27498 eV 2 --> A'' + e( 85 - 86) = 41.44496 eV 2 --> 2 A'' + e( 87 - 88) = 41.69309 eV 2 --> A' + e( 87 - 88) = 41.69309 eV 2 --> A'' + e( 89 - 90) = 43.62271 eV 2 --> 2 A' + e( 91 - 92) = 45.17737 eV 2 --> A' + e( 91 - 92) = 45.17737 eV 2 --> A'' + e( 93 - 93) = 46.39888 eV 1 --> A' + e( 94 - 94) = 46.62920 eV 1 --> A' + e( 95 - 96) = 46.71474 eV 2 --> A' + e( 95 - 96) = 46.71474 eV 2 --> A'' + e( 97 - 97) = 46.89926 eV 1 --> A' + e( 98 - 99) = 48.96467 eV 2 --> 2 A'' + e(100 -101) = 49.71049 eV 2 --> A' + e(100 -101) = 49.71049 eV 2 --> A'' + e(102 -102) = 52.12738 eV 1 --> A' + e(103 -104) = 52.21082 eV 2 --> 2 A' + e(105 -106) = 53.48339 eV 2 --> 2 A'' + e(107 -107) = 53.65787 eV 1 --> A' + e(108 -109) = 54.12555 eV 2 --> A' + e(108 -109) = 54.12555 eV 2 --> A'' + e(110 -111) = 54.32179 eV 2 --> A' + e(110 -111) = 54.32179 eV 2 --> A'' + e(112 -112) = 54.38094 eV 1 --> A'' + e(113 -114) = 54.99183 eV 2 --> A' + e(113 -114) = 54.99183 eV 2 --> A'' + e(115 -116) = 55.15833 eV 2 --> 2 A' + e(117 -118) = 55.88363 eV 2 --> A' + e(117 -118) = 55.88363 eV 2 --> A'' + e(119 -119) = 56.14033 eV 1 --> A' + e(120 -121) = 57.38171 eV 2 --> A' + e(120 -121) = 57.38171 eV 2 --> A'' + e(122 -122) = 57.40120 eV 1 --> A'' + e(123 -123) = 58.24411 eV 1 --> A' + e(124 -124) = 58.26775 eV 1 --> A' + e(125 -126) = 58.50986 eV 2 --> A' + e(125 -126) = 58.50986 eV 2 --> A'' + e(127 -128) = 58.75290 eV 2 --> 2 A' + e(129 -129) = 59.22841 eV 1 --> A'' + e(130 -131) = 60.07802 eV 2 --> A' + e(130 -131) = 60.07802 eV 2 --> A'' + e(132 -133) = 62.71952 eV 2 --> A' + e(132 -133) = 62.71952 eV 2 --> A'' + e(134 -134) = 62.76289 eV 1 --> A' + e(135 -136) = 63.81553 eV 2 --> A' + e(135 -136) = 63.81553 eV 2 --> A'' + e(137 -137) = 64.22610 eV 1 --> A'' + e(138 -139) = 64.57147 eV 2 --> 2 A' + e(140 -141) = 64.72574 eV 2 --> A' + e(140 -141) = 64.72574 eV 2 --> A'' + e(142 -142) = 67.40920 eV 1 --> A' + e(143 -144) = 67.55663 eV 2 --> A' + e(143 -144) = 67.55663 eV 2 --> A'' + e(145 -146) = 67.57288 eV 2 --> 2 A'' + e(147 -148) = 68.08495 eV 2 --> A' + e(147 -148) = 68.08495 eV 2 --> A'' + e(149 -150) = 68.50520 eV 2 --> A' + e(149 -150) = 68.50520 eV 2 --> A'' + e(151 -152) = 68.79441 eV 2 --> A' + e(151 -152) = 68.79441 eV 2 --> A'' + e(153 -153) = 68.81466 eV 1 --> A'' + e(154 -154) = 70.45983 eV 1 --> A'' + e(155 -156) = 70.68712 eV 2 --> A' + e(155 -156) = 70.68712 eV 2 --> A'' + e(157 -157) = 70.69640 eV 1 --> A' + e(158 -159) = 71.43373 eV 2 --> A' + e(158 -159) = 71.43373 eV 2 --> A'' + e(160 -160) = 71.92400 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10833, 0.50000, 0.10833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.62024 eV 2 --> 2 A' + e( 3 - 3) = -5.32767 eV 1 --> A' + e( 4 - 5) = -3.43901 eV 2 --> A' + e( 4 - 5) = -3.43901 eV 2 --> A'' + e( 6 - 6) = -1.71383 eV 1 --> A' + e( 7 - 8) = 0.08686 eV 2 --> A' + e( 7 - 8) = 0.08686 eV 2 --> A'' + e( 9 - 10) = 1.98032 eV 2 --> A' + e( 9 - 10) = 1.98032 eV 2 --> A'' + e( 11 - 11) = 3.12056 eV 1 --> A' + e( 12 - 12) = 4.43026 eV 1 --> A' + e( 13 - 14) = 4.69784 eV 2 --> A' + e( 13 - 14) = 4.69784 eV 2 --> A'' + e( 15 - 16) = 4.80598 eV 2 --> A' + e( 15 - 16) = 4.80598 eV 2 --> A'' + e( 17 - 18) = 5.89776 eV 2 --> A' + e( 17 - 18) = 5.89776 eV 2 --> A'' + e( 19 - 20) = 6.54436 eV 2 --> A' + e( 19 - 20) = 6.54436 eV 2 --> A'' + e( 21 - 21) = 6.55395 eV 1 --> A' + e( 22 - 23) = 7.38705 eV 2 --> 2 A' + e( 24 - 24) = 7.52278 eV 1 --> A' + e( 25 - 25) = 9.24782 eV 1 --> A'' + e( 26 - 27) = 9.38840 eV 2 --> 2 A'' + e( 28 - 29) = 9.48249 eV 2 --> A' + e( 28 - 29) = 9.48249 eV 2 --> A'' + e( 30 - 31) = 9.77121 eV 2 --> 2 A' + e( 32 - 32) = 11.48625 eV 1 --> A'' + e( 33 - 34) = 18.68189 eV 2 --> 2 A' + e( 35 - 35) = 20.33484 eV 1 --> A' + e( 36 - 36) = 21.80697 eV 1 --> A'' + e( 37 - 37) = 22.04215 eV 1 --> A' + e( 38 - 39) = 22.16530 eV 2 --> A' + e( 38 - 39) = 22.16530 eV 2 --> A'' + e( 40 - 41) = 22.52286 eV 2 --> A' + e( 40 - 41) = 22.52286 eV 2 --> A'' + e( 42 - 43) = 22.80625 eV 2 --> A' + e( 42 - 43) = 22.80625 eV 2 --> A'' + e( 44 - 44) = 23.78385 eV 1 --> A' + e( 45 - 46) = 23.93223 eV 2 --> A' + e( 45 - 46) = 23.93223 eV 2 --> A'' + e( 47 - 48) = 24.31830 eV 2 --> 2 A' + e( 49 - 50) = 24.66691 eV 2 --> 2 A' + e( 51 - 52) = 24.70679 eV 2 --> 2 A'' + e( 53 - 53) = 25.31158 eV 1 --> A'' + e( 54 - 55) = 25.85335 eV 2 --> A' + e( 54 - 55) = 25.85335 eV 2 --> A'' + e( 56 - 57) = 26.56146 eV 2 --> A' + e( 56 - 57) = 26.56146 eV 2 --> A'' + e( 58 - 59) = 26.76033 eV 2 --> A' + e( 58 - 59) = 26.76033 eV 2 --> A'' + e( 60 - 61) = 26.84430 eV 2 --> A' + e( 60 - 61) = 26.84430 eV 2 --> A'' + e( 62 - 62) = 27.06550 eV 1 --> A' + e( 63 - 63) = 27.61725 eV 1 --> A' + e( 64 - 64) = 27.98536 eV 1 --> A' + e( 65 - 65) = 30.48885 eV 1 --> A' + e( 66 - 67) = 32.63964 eV 2 --> A' + e( 66 - 67) = 32.63964 eV 2 --> A'' + e( 68 - 69) = 33.54587 eV 2 --> A' + e( 68 - 69) = 33.54587 eV 2 --> A'' + e( 70 - 70) = 33.58572 eV 1 --> A'' + e( 71 - 72) = 33.93391 eV 2 --> 2 A' + e( 73 - 73) = 34.43455 eV 1 --> A' + e( 74 - 75) = 35.11932 eV 2 --> A' + e( 74 - 75) = 35.11932 eV 2 --> A'' + e( 76 - 77) = 35.36378 eV 2 --> 2 A' + e( 78 - 78) = 36.01995 eV 1 --> A'' + e( 79 - 80) = 36.28772 eV 2 --> A' + e( 79 - 80) = 36.28772 eV 2 --> A'' + e( 81 - 81) = 37.31786 eV 1 --> A' + e( 82 - 82) = 38.39070 eV 1 --> A' + e( 83 - 84) = 39.19082 eV 2 --> A' + e( 83 - 84) = 39.19082 eV 2 --> A'' + e( 85 - 86) = 41.51803 eV 2 --> 2 A'' + e( 87 - 88) = 41.76880 eV 2 --> A' + e( 87 - 88) = 41.76880 eV 2 --> A'' + e( 89 - 90) = 43.73412 eV 2 --> 2 A' + e( 91 - 92) = 45.18720 eV 2 --> A' + e( 91 - 92) = 45.18720 eV 2 --> A'' + e( 93 - 93) = 46.44838 eV 1 --> A' + e( 94 - 95) = 46.71568 eV 2 --> A' + e( 94 - 95) = 46.71568 eV 2 --> A'' + e( 96 - 96) = 46.72345 eV 1 --> A' + e( 97 - 97) = 46.87770 eV 1 --> A' + e( 98 - 99) = 48.80651 eV 2 --> 2 A'' + e(100 -101) = 49.68727 eV 2 --> A' + e(100 -101) = 49.68727 eV 2 --> A'' + e(102 -102) = 52.03328 eV 1 --> A' + e(103 -104) = 52.06131 eV 2 --> 2 A' + e(105 -106) = 53.55269 eV 2 --> 2 A'' + e(107 -107) = 53.63101 eV 1 --> A' + e(108 -109) = 54.18131 eV 2 --> A' + e(108 -109) = 54.18131 eV 2 --> A'' + e(110 -111) = 54.33819 eV 2 --> A' + e(110 -111) = 54.33819 eV 2 --> A'' + e(112 -112) = 54.43062 eV 1 --> A'' + e(113 -114) = 55.06090 eV 2 --> A' + e(113 -114) = 55.06090 eV 2 --> A'' + e(115 -116) = 55.10865 eV 2 --> 2 A' + e(117 -118) = 55.98686 eV 2 --> A' + e(117 -118) = 55.98686 eV 2 --> A'' + e(119 -119) = 56.10711 eV 1 --> A' + e(120 -121) = 57.30539 eV 2 --> A' + e(120 -121) = 57.30539 eV 2 --> A'' + e(122 -122) = 57.34120 eV 1 --> A'' + e(123 -123) = 58.14524 eV 1 --> A' + e(124 -124) = 58.15212 eV 1 --> A' + e(125 -126) = 58.58523 eV 2 --> A' + e(125 -126) = 58.58523 eV 2 --> A'' + e(127 -128) = 58.79864 eV 2 --> 2 A' + e(129 -129) = 59.46048 eV 1 --> A'' + e(130 -131) = 59.97563 eV 2 --> A' + e(130 -131) = 59.97563 eV 2 --> A'' + e(132 -133) = 62.64528 eV 2 --> A' + e(132 -133) = 62.64528 eV 2 --> A'' + e(134 -134) = 62.98880 eV 1 --> A' + e(135 -136) = 63.88045 eV 2 --> A' + e(135 -136) = 63.88045 eV 2 --> A'' + e(137 -137) = 64.30722 eV 1 --> A'' + e(138 -139) = 64.54470 eV 2 --> 2 A' + e(140 -141) = 64.58309 eV 2 --> A' + e(140 -141) = 64.58309 eV 2 --> A'' + e(142 -143) = 67.50476 eV 2 --> 2 A'' + e(144 -144) = 67.51794 eV 1 --> A' + e(145 -146) = 67.58384 eV 2 --> A' + e(145 -146) = 67.58384 eV 2 --> A'' + e(147 -148) = 68.20013 eV 2 --> A' + e(147 -148) = 68.20013 eV 2 --> A'' + e(149 -150) = 68.54432 eV 2 --> A' + e(149 -150) = 68.54432 eV 2 --> A'' + e(151 -152) = 68.71770 eV 2 --> A' + e(151 -152) = 68.71770 eV 2 --> A'' + e(153 -153) = 68.91941 eV 1 --> A'' + e(154 -154) = 70.35109 eV 1 --> A'' + e(155 -156) = 70.61857 eV 2 --> A' + e(155 -156) = 70.61857 eV 2 --> A'' + e(157 -157) = 70.64868 eV 1 --> A' + e(158 -159) = 71.37513 eV 2 --> A' + e(158 -159) = 71.37513 eV 2 --> A'' + e(160 -160) = 71.93343 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10417, 0.50000, 0.10417 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.63602 eV 2 --> 2 A' + e( 3 - 3) = -5.26936 eV 1 --> A' + e( 4 - 5) = -3.45462 eV 2 --> A' + e( 4 - 5) = -3.45462 eV 2 --> A'' + e( 6 - 6) = -1.78963 eV 1 --> A' + e( 7 - 8) = 0.13577 eV 2 --> A' + e( 7 - 8) = 0.13577 eV 2 --> A'' + e( 9 - 10) = 1.99057 eV 2 --> A' + e( 9 - 10) = 1.99057 eV 2 --> A'' + e( 11 - 11) = 3.17380 eV 1 --> A' + e( 12 - 12) = 4.47085 eV 1 --> A' + e( 13 - 14) = 4.69692 eV 2 --> A' + e( 13 - 14) = 4.69692 eV 2 --> A'' + e( 15 - 16) = 4.77199 eV 2 --> A' + e( 15 - 16) = 4.77199 eV 2 --> A'' + e( 17 - 18) = 5.88823 eV 2 --> A' + e( 17 - 18) = 5.88823 eV 2 --> A'' + e( 19 - 19) = 6.47606 eV 1 --> A' + e( 20 - 21) = 6.48026 eV 2 --> A' + e( 20 - 21) = 6.48026 eV 2 --> A'' + e( 22 - 22) = 7.44991 eV 1 --> A' + e( 23 - 24) = 7.46841 eV 2 --> 2 A' + e( 25 - 25) = 9.28932 eV 1 --> A'' + e( 26 - 27) = 9.37914 eV 2 --> 2 A'' + e( 28 - 29) = 9.54182 eV 2 --> A' + e( 28 - 29) = 9.54182 eV 2 --> A'' + e( 30 - 31) = 9.75551 eV 2 --> 2 A' + e( 32 - 32) = 11.44589 eV 1 --> A'' + e( 33 - 34) = 18.62988 eV 2 --> 2 A' + e( 35 - 35) = 20.37521 eV 1 --> A' + e( 36 - 36) = 21.86426 eV 1 --> A'' + e( 37 - 37) = 22.03005 eV 1 --> A' + e( 38 - 39) = 22.23732 eV 2 --> A' + e( 38 - 39) = 22.23732 eV 2 --> A'' + e( 40 - 41) = 22.44600 eV 2 --> A' + e( 40 - 41) = 22.44600 eV 2 --> A'' + e( 42 - 43) = 22.85265 eV 2 --> A' + e( 42 - 43) = 22.85265 eV 2 --> A'' + e( 44 - 44) = 23.85738 eV 1 --> A' + e( 45 - 46) = 23.96356 eV 2 --> A' + e( 45 - 46) = 23.96356 eV 2 --> A'' + e( 47 - 48) = 24.27202 eV 2 --> 2 A' + e( 49 - 50) = 24.69056 eV 2 --> 2 A' + e( 51 - 52) = 24.73035 eV 2 --> 2 A'' + e( 53 - 53) = 25.23723 eV 1 --> A'' + e( 54 - 55) = 25.94238 eV 2 --> A' + e( 54 - 55) = 25.94238 eV 2 --> A'' + e( 56 - 57) = 26.50487 eV 2 --> A' + e( 56 - 57) = 26.50487 eV 2 --> A'' + e( 58 - 59) = 26.71302 eV 2 --> A' + e( 58 - 59) = 26.71302 eV 2 --> A'' + e( 60 - 61) = 26.78880 eV 2 --> A' + e( 60 - 61) = 26.78880 eV 2 --> A'' + e( 62 - 62) = 27.06636 eV 1 --> A' + e( 63 - 63) = 27.58431 eV 1 --> A' + e( 64 - 64) = 27.95564 eV 1 --> A' + e( 65 - 65) = 30.56907 eV 1 --> A' + e( 66 - 67) = 32.72520 eV 2 --> A' + e( 66 - 67) = 32.72520 eV 2 --> A'' + e( 68 - 69) = 33.51237 eV 2 --> A' + e( 68 - 69) = 33.51237 eV 2 --> A'' + e( 70 - 70) = 33.59366 eV 1 --> A'' + e( 71 - 72) = 33.90795 eV 2 --> 2 A' + e( 73 - 73) = 34.41483 eV 1 --> A' + e( 74 - 75) = 35.08257 eV 2 --> A' + e( 74 - 75) = 35.08257 eV 2 --> A'' + e( 76 - 77) = 35.38006 eV 2 --> 2 A' + e( 78 - 78) = 35.93841 eV 1 --> A'' + e( 79 - 80) = 36.24256 eV 2 --> A' + e( 79 - 80) = 36.24256 eV 2 --> A'' + e( 81 - 81) = 37.35510 eV 1 --> A' + e( 82 - 82) = 38.39514 eV 1 --> A' + e( 83 - 84) = 39.10984 eV 2 --> A' + e( 83 - 84) = 39.10984 eV 2 --> A'' + e( 85 - 86) = 41.59217 eV 2 --> 2 A'' + e( 87 - 88) = 41.84478 eV 2 --> A' + e( 87 - 88) = 41.84478 eV 2 --> A'' + e( 89 - 90) = 43.84615 eV 2 --> 2 A' + e( 91 - 92) = 45.19146 eV 2 --> A' + e( 91 - 92) = 45.19146 eV 2 --> A'' + e( 93 - 93) = 46.49427 eV 1 --> A' + e( 94 - 95) = 46.71637 eV 2 --> A' + e( 94 - 95) = 46.71637 eV 2 --> A'' + e( 96 - 96) = 46.81872 eV 1 --> A' + e( 97 - 97) = 46.85693 eV 1 --> A' + e( 98 - 99) = 48.65030 eV 2 --> 2 A'' + e(100 -101) = 49.66520 eV 2 --> A' + e(100 -101) = 49.66520 eV 2 --> A'' + e(102 -103) = 51.91155 eV 2 --> 2 A' + e(104 -104) = 51.93881 eV 1 --> A' + e(105 -105) = 53.61075 eV 1 --> A' + e(106 -107) = 53.62051 eV 2 --> 2 A'' + e(108 -109) = 54.23973 eV 2 --> A' + e(108 -109) = 54.23973 eV 2 --> A'' + e(110 -111) = 54.35645 eV 2 --> A' + e(110 -111) = 54.35645 eV 2 --> A'' + e(112 -112) = 54.48053 eV 1 --> A'' + e(113 -114) = 55.06188 eV 2 --> 2 A' + e(115 -116) = 55.12870 eV 2 --> A' + e(115 -116) = 55.12870 eV 2 --> A'' + e(117 -117) = 56.07730 eV 1 --> A' + e(118 -119) = 56.09353 eV 2 --> A' + e(118 -119) = 56.09353 eV 2 --> A'' + e(120 -121) = 57.22964 eV 2 --> A' + e(120 -121) = 57.22964 eV 2 --> A'' + e(122 -122) = 57.28307 eV 1 --> A'' + e(123 -123) = 58.03617 eV 1 --> A' + e(124 -124) = 58.04158 eV 1 --> A' + e(125 -126) = 58.65317 eV 2 --> A' + e(125 -126) = 58.65317 eV 2 --> A'' + e(127 -128) = 58.84197 eV 2 --> 2 A' + e(129 -129) = 59.69279 eV 1 --> A'' + e(130 -131) = 59.87334 eV 2 --> A' + e(130 -131) = 59.87334 eV 2 --> A'' + e(132 -133) = 62.57247 eV 2 --> A' + e(132 -133) = 62.57247 eV 2 --> A'' + e(134 -134) = 63.21522 eV 1 --> A' + e(135 -136) = 63.94449 eV 2 --> A' + e(135 -136) = 63.94449 eV 2 --> A'' + e(137 -137) = 64.38683 eV 1 --> A'' + e(138 -139) = 64.43700 eV 2 --> A' + e(138 -139) = 64.43700 eV 2 --> A'' + e(140 -141) = 64.51905 eV 2 --> 2 A' + e(142 -143) = 67.43793 eV 2 --> 2 A'' + e(144 -145) = 67.61728 eV 2 --> A' + e(144 -145) = 67.61728 eV 2 --> A'' + e(146 -146) = 67.62687 eV 1 --> A' + e(147 -148) = 68.31106 eV 2 --> A' + e(147 -148) = 68.31106 eV 2 --> A'' + e(149 -150) = 68.58325 eV 2 --> A' + e(149 -150) = 68.58325 eV 2 --> A'' + e(151 -152) = 68.64370 eV 2 --> A' + e(151 -152) = 68.64370 eV 2 --> A'' + e(153 -153) = 69.01425 eV 1 --> A'' + e(154 -154) = 70.24355 eV 1 --> A'' + e(155 -156) = 70.54839 eV 2 --> A' + e(155 -156) = 70.54839 eV 2 --> A'' + e(157 -157) = 70.60362 eV 1 --> A' + e(158 -159) = 71.31792 eV 2 --> A' + e(158 -159) = 71.31792 eV 2 --> A'' + e(160 -160) = 71.93120 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.50000, 0.10000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.65091 eV 2 --> 2 A' + e( 3 - 3) = -5.21050 eV 1 --> A' + e( 4 - 5) = -3.46962 eV 2 --> A' + e( 4 - 5) = -3.46962 eV 2 --> A'' + e( 6 - 6) = -1.86552 eV 1 --> A' + e( 7 - 8) = 0.18500 eV 2 --> A' + e( 7 - 8) = 0.18500 eV 2 --> A'' + e( 9 - 10) = 1.99828 eV 2 --> A' + e( 9 - 10) = 1.99828 eV 2 --> A'' + e( 11 - 11) = 3.22758 eV 1 --> A' + e( 12 - 12) = 4.51251 eV 1 --> A' + e( 13 - 14) = 4.69587 eV 2 --> A' + e( 13 - 14) = 4.69587 eV 2 --> A'' + e( 15 - 16) = 4.74175 eV 2 --> A' + e( 15 - 16) = 4.74175 eV 2 --> A'' + e( 17 - 18) = 5.87905 eV 2 --> A' + e( 17 - 18) = 5.87905 eV 2 --> A'' + e( 19 - 19) = 6.39857 eV 1 --> A' + e( 20 - 21) = 6.41667 eV 2 --> A' + e( 20 - 21) = 6.41667 eV 2 --> A'' + e( 22 - 22) = 7.37739 eV 1 --> A' + e( 23 - 24) = 7.54910 eV 2 --> 2 A' + e( 25 - 25) = 9.33104 eV 1 --> A'' + e( 26 - 27) = 9.37074 eV 2 --> 2 A'' + e( 28 - 29) = 9.59989 eV 2 --> A' + e( 28 - 29) = 9.59989 eV 2 --> A'' + e( 30 - 31) = 9.73948 eV 2 --> 2 A' + e( 32 - 32) = 11.40525 eV 1 --> A'' + e( 33 - 34) = 18.57874 eV 2 --> 2 A' + e( 35 - 35) = 20.41570 eV 1 --> A' + e( 36 - 36) = 21.92204 eV 1 --> A'' + e( 37 - 37) = 22.01659 eV 1 --> A' + e( 38 - 39) = 22.30878 eV 2 --> A' + e( 38 - 39) = 22.30878 eV 2 --> A'' + e( 40 - 41) = 22.37053 eV 2 --> A' + e( 40 - 41) = 22.37053 eV 2 --> A'' + e( 42 - 43) = 22.90001 eV 2 --> A' + e( 42 - 43) = 22.90001 eV 2 --> A'' + e( 44 - 44) = 23.93127 eV 1 --> A' + e( 45 - 46) = 23.99440 eV 2 --> A' + e( 45 - 46) = 23.99440 eV 2 --> A'' + e( 47 - 48) = 24.22732 eV 2 --> 2 A' + e( 49 - 50) = 24.71464 eV 2 --> 2 A' + e( 51 - 52) = 24.75661 eV 2 --> 2 A'' + e( 53 - 53) = 25.16300 eV 1 --> A'' + e( 54 - 55) = 26.03076 eV 2 --> A' + e( 54 - 55) = 26.03076 eV 2 --> A'' + e( 56 - 57) = 26.44806 eV 2 --> A' + e( 56 - 57) = 26.44806 eV 2 --> A'' + e( 58 - 59) = 26.66785 eV 2 --> A' + e( 58 - 59) = 26.66785 eV 2 --> A'' + e( 60 - 61) = 26.73335 eV 2 --> A' + e( 60 - 61) = 26.73335 eV 2 --> A'' + e( 62 - 62) = 27.06792 eV 1 --> A' + e( 63 - 63) = 27.54399 eV 1 --> A' + e( 64 - 64) = 27.92617 eV 1 --> A' + e( 65 - 65) = 30.65579 eV 1 --> A' + e( 66 - 67) = 32.81175 eV 2 --> A' + e( 66 - 67) = 32.81175 eV 2 --> A'' + e( 68 - 69) = 33.47999 eV 2 --> A' + e( 68 - 69) = 33.47999 eV 2 --> A'' + e( 70 - 70) = 33.60327 eV 1 --> A'' + e( 71 - 72) = 33.88347 eV 2 --> 2 A' + e( 73 - 73) = 34.39278 eV 1 --> A' + e( 74 - 75) = 35.04471 eV 2 --> A' + e( 74 - 75) = 35.04471 eV 2 --> A'' + e( 76 - 77) = 35.39713 eV 2 --> 2 A' + e( 78 - 78) = 35.85807 eV 1 --> A'' + e( 79 - 80) = 36.19743 eV 2 --> A' + e( 79 - 80) = 36.19743 eV 2 --> A'' + e( 81 - 81) = 37.39242 eV 1 --> A' + e( 82 - 82) = 38.39859 eV 1 --> A' + e( 83 - 84) = 39.03211 eV 2 --> A' + e( 83 - 84) = 39.03211 eV 2 --> A'' + e( 85 - 86) = 41.66787 eV 2 --> 2 A'' + e( 87 - 88) = 41.92174 eV 2 --> A' + e( 87 - 88) = 41.92174 eV 2 --> A'' + e( 89 - 90) = 43.95918 eV 2 --> 2 A' + e( 91 - 92) = 45.19149 eV 2 --> A' + e( 91 - 92) = 45.19149 eV 2 --> A'' + e( 93 - 93) = 46.53639 eV 1 --> A' + e( 94 - 95) = 46.71682 eV 2 --> A' + e( 94 - 95) = 46.71682 eV 2 --> A'' + e( 96 - 96) = 46.83709 eV 1 --> A' + e( 97 - 97) = 46.91495 eV 1 --> A' + e( 98 - 99) = 48.49670 eV 2 --> 2 A'' + e(100 -101) = 49.64424 eV 2 --> A' + e(100 -101) = 49.64424 eV 2 --> A'' + e(102 -103) = 51.76216 eV 2 --> 2 A' + e(104 -104) = 51.84404 eV 1 --> A' + e(105 -105) = 53.59720 eV 1 --> A' + e(106 -107) = 53.69045 eV 2 --> 2 A'' + e(108 -109) = 54.30170 eV 2 --> A' + e(108 -109) = 54.30170 eV 2 --> A'' + e(110 -111) = 54.37653 eV 2 --> A' + e(110 -111) = 54.37653 eV 2 --> A'' + e(112 -112) = 54.53081 eV 1 --> A'' + e(113 -114) = 55.01866 eV 2 --> 2 A' + e(115 -116) = 55.19514 eV 2 --> A' + e(115 -116) = 55.19514 eV 2 --> A'' + e(117 -117) = 56.04938 eV 1 --> A' + e(118 -119) = 56.20342 eV 2 --> A' + e(118 -119) = 56.20342 eV 2 --> A'' + e(120 -121) = 57.15449 eV 2 --> A' + e(120 -121) = 57.15449 eV 2 --> A'' + e(122 -122) = 57.22485 eV 1 --> A'' + e(123 -123) = 57.92251 eV 1 --> A' + e(124 -124) = 57.93521 eV 1 --> A' + e(125 -126) = 58.71505 eV 2 --> A' + e(125 -126) = 58.71505 eV 2 --> A'' + e(127 -128) = 58.88319 eV 2 --> 2 A' + e(129 -130) = 59.77236 eV 2 --> A' + e(129 -130) = 59.77236 eV 2 --> A'' + e(131 -131) = 59.92481 eV 1 --> A'' + e(132 -133) = 62.50135 eV 2 --> A' + e(132 -133) = 62.50135 eV 2 --> A'' + e(134 -134) = 63.44177 eV 1 --> A' + e(135 -136) = 64.00746 eV 2 --> A' + e(135 -136) = 64.00746 eV 2 --> A'' + e(137 -138) = 64.28922 eV 2 --> A' + e(137 -138) = 64.28922 eV 2 --> A'' + e(139 -139) = 64.46486 eV 1 --> A'' + e(140 -141) = 64.49495 eV 2 --> 2 A' + e(142 -143) = 67.37356 eV 2 --> 2 A'' + e(144 -145) = 67.65752 eV 2 --> A' + e(144 -145) = 67.65752 eV 2 --> A'' + e(146 -146) = 67.73620 eV 1 --> A' + e(147 -148) = 68.41769 eV 2 --> A' + e(147 -148) = 68.41769 eV 2 --> A'' + e(149 -150) = 68.57290 eV 2 --> A' + e(149 -150) = 68.57290 eV 2 --> A'' + e(151 -152) = 68.62358 eV 2 --> A' + e(151 -152) = 68.62358 eV 2 --> A'' + e(153 -153) = 69.09824 eV 1 --> A'' + e(154 -154) = 70.13728 eV 1 --> A'' + e(155 -156) = 70.47653 eV 2 --> A' + e(155 -156) = 70.47653 eV 2 --> A'' + e(157 -157) = 70.55973 eV 1 --> A' + e(158 -159) = 71.26289 eV 2 --> A' + e(158 -159) = 71.26289 eV 2 --> A'' + e(160 -160) = 71.88523 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.09583, 0.50000, 0.09583 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.66559 eV 2 --> 2 A' + e( 3 - 3) = -5.15110 eV 1 --> A' + e( 4 - 5) = -3.48401 eV 2 --> A' + e( 4 - 5) = -3.48401 eV 2 --> A'' + e( 6 - 6) = -1.94147 eV 1 --> A' + e( 7 - 8) = 0.23424 eV 2 --> A' + e( 7 - 8) = 0.23424 eV 2 --> A'' + e( 9 - 10) = 2.00322 eV 2 --> A' + e( 9 - 10) = 2.00322 eV 2 --> A'' + e( 11 - 11) = 3.28188 eV 1 --> A' + e( 12 - 12) = 4.55521 eV 1 --> A' + e( 13 - 14) = 4.69471 eV 2 --> A' + e( 13 - 14) = 4.69471 eV 2 --> A'' + e( 15 - 16) = 4.71467 eV 2 --> A' + e( 15 - 16) = 4.71467 eV 2 --> A'' + e( 17 - 18) = 5.87020 eV 2 --> A' + e( 17 - 18) = 5.87020 eV 2 --> A'' + e( 19 - 19) = 6.32150 eV 1 --> A' + e( 20 - 21) = 6.35275 eV 2 --> A' + e( 20 - 21) = 6.35275 eV 2 --> A'' + e( 22 - 22) = 7.30525 eV 1 --> A' + e( 23 - 24) = 7.62804 eV 2 --> 2 A' + e( 25 - 26) = 9.36213 eV 2 --> 2 A'' + e( 27 - 27) = 9.37296 eV 1 --> A'' + e( 28 - 29) = 9.65660 eV 2 --> A' + e( 28 - 29) = 9.65660 eV 2 --> A'' + e( 30 - 31) = 9.72247 eV 2 --> 2 A' + e( 32 - 32) = 11.36435 eV 1 --> A'' + e( 33 - 34) = 18.52789 eV 2 --> 2 A' + e( 35 - 35) = 20.45628 eV 1 --> A' + e( 36 - 36) = 21.98032 eV 1 --> A'' + e( 37 - 37) = 22.00181 eV 1 --> A' + e( 38 - 39) = 22.29669 eV 2 --> A' + e( 38 - 39) = 22.29669 eV 2 --> A'' + e( 40 - 41) = 22.37959 eV 2 --> A' + e( 40 - 41) = 22.37959 eV 2 --> A'' + e( 42 - 43) = 22.94759 eV 2 --> A' + e( 42 - 43) = 22.94759 eV 2 --> A'' + e( 44 - 44) = 24.00551 eV 1 --> A' + e( 45 - 46) = 24.02378 eV 2 --> A' + e( 45 - 46) = 24.02378 eV 2 --> A'' + e( 47 - 48) = 24.18345 eV 2 --> 2 A' + e( 49 - 50) = 24.73805 eV 2 --> 2 A' + e( 51 - 52) = 24.77741 eV 2 --> 2 A'' + e( 53 - 53) = 25.08889 eV 1 --> A'' + e( 54 - 55) = 26.11821 eV 2 --> A' + e( 54 - 55) = 26.11821 eV 2 --> A'' + e( 56 - 57) = 26.39089 eV 2 --> A' + e( 56 - 57) = 26.39089 eV 2 --> A'' + e( 58 - 59) = 26.62079 eV 2 --> A' + e( 58 - 59) = 26.62079 eV 2 --> A'' + e( 60 - 61) = 26.67802 eV 2 --> A' + e( 60 - 61) = 26.67802 eV 2 --> A'' + e( 62 - 62) = 27.07020 eV 1 --> A' + e( 63 - 63) = 27.49729 eV 1 --> A' + e( 64 - 64) = 27.89697 eV 1 --> A' + e( 65 - 65) = 30.74795 eV 1 --> A' + e( 66 - 67) = 32.89815 eV 2 --> A' + e( 66 - 67) = 32.89815 eV 2 --> A'' + e( 68 - 69) = 33.44876 eV 2 --> A' + e( 68 - 69) = 33.44876 eV 2 --> A'' + e( 70 - 70) = 33.61456 eV 1 --> A'' + e( 71 - 72) = 33.85830 eV 2 --> 2 A' + e( 73 - 73) = 34.36837 eV 1 --> A' + e( 74 - 75) = 35.00585 eV 2 --> A' + e( 74 - 75) = 35.00585 eV 2 --> A'' + e( 76 - 77) = 35.41101 eV 2 --> 2 A' + e( 78 - 78) = 35.77894 eV 1 --> A'' + e( 79 - 80) = 36.14823 eV 2 --> A' + e( 79 - 80) = 36.14823 eV 2 --> A'' + e( 81 - 81) = 37.42974 eV 1 --> A' + e( 82 - 82) = 38.40102 eV 1 --> A' + e( 83 - 84) = 38.95771 eV 2 --> A' + e( 83 - 84) = 38.95771 eV 2 --> A'' + e( 85 - 86) = 41.74377 eV 2 --> 2 A'' + e( 87 - 88) = 41.99843 eV 2 --> A' + e( 87 - 88) = 41.99843 eV 2 --> A'' + e( 89 - 90) = 44.07214 eV 2 --> 2 A' + e( 91 - 92) = 45.18429 eV 2 --> A' + e( 91 - 92) = 45.18429 eV 2 --> A'' + e( 93 - 93) = 46.57472 eV 1 --> A' + e( 94 - 95) = 46.71705 eV 2 --> A' + e( 94 - 95) = 46.71705 eV 2 --> A'' + e( 96 - 96) = 46.81823 eV 1 --> A' + e( 97 - 97) = 47.01213 eV 1 --> A' + e( 98 - 99) = 48.34473 eV 2 --> 2 A'' + e(100 -101) = 49.62436 eV 2 --> A' + e(100 -101) = 49.62436 eV 2 --> A'' + e(102 -103) = 51.61251 eV 2 --> 2 A' + e(104 -104) = 51.74893 eV 1 --> A' + e(105 -105) = 53.59044 eV 1 --> A' + e(106 -107) = 53.75439 eV 2 --> 2 A'' + e(108 -109) = 54.36635 eV 2 --> A' + e(108 -109) = 54.36635 eV 2 --> A'' + e(110 -111) = 54.39837 eV 2 --> A' + e(110 -111) = 54.39837 eV 2 --> A'' + e(112 -112) = 54.58144 eV 1 --> A'' + e(113 -114) = 54.97706 eV 2 --> 2 A' + e(115 -116) = 55.26009 eV 2 --> A' + e(115 -116) = 55.26009 eV 2 --> A'' + e(117 -117) = 56.02342 eV 1 --> A' + e(118 -119) = 56.31596 eV 2 --> A' + e(118 -119) = 56.31596 eV 2 --> A'' + e(120 -121) = 57.07999 eV 2 --> A' + e(120 -121) = 57.07999 eV 2 --> A'' + e(122 -122) = 57.16656 eV 1 --> A'' + e(123 -123) = 57.81125 eV 1 --> A' + e(124 -124) = 57.82631 eV 1 --> A' + e(125 -126) = 58.76944 eV 2 --> A' + e(125 -126) = 58.76944 eV 2 --> A'' + e(127 -128) = 58.92060 eV 2 --> 2 A' + e(129 -130) = 59.67388 eV 2 --> A' + e(129 -130) = 59.67388 eV 2 --> A'' + e(131 -131) = 60.15642 eV 1 --> A'' + e(132 -133) = 62.43177 eV 2 --> A' + e(132 -133) = 62.43177 eV 2 --> A'' + e(134 -134) = 63.66840 eV 1 --> A' + e(135 -136) = 64.06916 eV 2 --> A' + e(135 -136) = 64.06916 eV 2 --> A'' + e(137 -138) = 64.13905 eV 2 --> A' + e(137 -138) = 64.13905 eV 2 --> A'' + e(139 -140) = 64.47084 eV 2 --> 2 A' + e(141 -141) = 64.54121 eV 1 --> A'' + e(142 -143) = 67.30930 eV 2 --> 2 A'' + e(144 -145) = 67.70298 eV 2 --> A' + e(144 -145) = 67.70298 eV 2 --> A'' + e(146 -146) = 67.84553 eV 1 --> A' + e(147 -148) = 68.50572 eV 2 --> A' + e(147 -148) = 68.50572 eV 2 --> A'' + e(149 -150) = 68.51997 eV 2 --> A' + e(149 -150) = 68.51997 eV 2 --> A'' + e(151 -152) = 68.66155 eV 2 --> A' + e(151 -152) = 68.66155 eV 2 --> A'' + e(153 -153) = 69.17030 eV 1 --> A'' + e(154 -154) = 70.03233 eV 1 --> A'' + e(155 -156) = 70.40297 eV 2 --> A' + e(155 -156) = 70.40297 eV 2 --> A'' + e(157 -157) = 70.51697 eV 1 --> A' + e(158 -159) = 71.20916 eV 2 --> A' + e(158 -159) = 71.20916 eV 2 --> A'' + e(160 -160) = 71.83261 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.09167, 0.50000, 0.09167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.67953 eV 2 --> 2 A' + e( 3 - 3) = -5.09116 eV 1 --> A' + e( 4 - 5) = -3.49779 eV 2 --> A' + e( 4 - 5) = -3.49779 eV 2 --> A'' + e( 6 - 6) = -2.01745 eV 1 --> A' + e( 7 - 8) = 0.28403 eV 2 --> A' + e( 7 - 8) = 0.28403 eV 2 --> A'' + e( 9 - 10) = 2.00545 eV 2 --> A' + e( 9 - 10) = 2.00545 eV 2 --> A'' + e( 11 - 11) = 3.33671 eV 1 --> A' + e( 12 - 12) = 4.59892 eV 1 --> A' + e( 13 - 14) = 4.69126 eV 2 --> A' + e( 13 - 14) = 4.69126 eV 2 --> A'' + e( 15 - 16) = 4.69346 eV 2 --> A' + e( 15 - 16) = 4.69346 eV 2 --> A'' + e( 17 - 18) = 5.86171 eV 2 --> A' + e( 17 - 18) = 5.86171 eV 2 --> A'' + e( 19 - 19) = 6.24485 eV 1 --> A' + e( 20 - 21) = 6.28947 eV 2 --> A' + e( 20 - 21) = 6.28947 eV 2 --> A'' + e( 22 - 22) = 7.23348 eV 1 --> A' + e( 23 - 24) = 7.70569 eV 2 --> 2 A' + e( 25 - 26) = 9.35388 eV 2 --> 2 A'' + e( 27 - 27) = 9.41508 eV 1 --> A'' + e( 28 - 29) = 9.70549 eV 2 --> 2 A' + e( 30 - 31) = 9.71186 eV 2 --> A' + e( 30 - 31) = 9.71186 eV 2 --> A'' + e( 32 - 32) = 11.32320 eV 1 --> A'' + e( 33 - 34) = 18.47867 eV 2 --> 2 A' + e( 35 - 35) = 20.49694 eV 1 --> A' + e( 36 - 36) = 21.98574 eV 1 --> A' + e( 37 - 37) = 22.03908 eV 1 --> A'' + e( 38 - 39) = 22.22466 eV 2 --> A' + e( 38 - 39) = 22.22466 eV 2 --> A'' + e( 40 - 41) = 22.44967 eV 2 --> A' + e( 40 - 41) = 22.44967 eV 2 --> A'' + e( 42 - 43) = 22.99586 eV 2 --> A' + e( 42 - 43) = 22.99586 eV 2 --> A'' + e( 44 - 45) = 24.05320 eV 2 --> A' + e( 44 - 45) = 24.05320 eV 2 --> A'' + e( 46 - 46) = 24.08010 eV 1 --> A' + e( 47 - 48) = 24.14140 eV 2 --> 2 A' + e( 49 - 50) = 24.76096 eV 2 --> 2 A' + e( 51 - 52) = 24.79843 eV 2 --> 2 A'' + e( 53 - 53) = 25.01492 eV 1 --> A'' + e( 54 - 55) = 26.20448 eV 2 --> A' + e( 54 - 55) = 26.20448 eV 2 --> A'' + e( 56 - 57) = 26.33427 eV 2 --> A' + e( 56 - 57) = 26.33427 eV 2 --> A'' + e( 58 - 59) = 26.57413 eV 2 --> A' + e( 58 - 59) = 26.57413 eV 2 --> A'' + e( 60 - 61) = 26.62289 eV 2 --> A' + e( 60 - 61) = 26.62289 eV 2 --> A'' + e( 62 - 62) = 27.07320 eV 1 --> A' + e( 63 - 63) = 27.44510 eV 1 --> A' + e( 64 - 64) = 27.86803 eV 1 --> A' + e( 65 - 65) = 30.84459 eV 1 --> A' + e( 66 - 67) = 32.98506 eV 2 --> A' + e( 66 - 67) = 32.98506 eV 2 --> A'' + e( 68 - 69) = 33.41870 eV 2 --> A' + e( 68 - 69) = 33.41870 eV 2 --> A'' + e( 70 - 70) = 33.62750 eV 1 --> A'' + e( 71 - 72) = 33.83490 eV 2 --> 2 A' + e( 73 - 73) = 34.34153 eV 1 --> A' + e( 74 - 75) = 34.96611 eV 2 --> A' + e( 74 - 75) = 34.96611 eV 2 --> A'' + e( 76 - 77) = 35.42552 eV 2 --> 2 A' + e( 78 - 78) = 35.70103 eV 1 --> A'' + e( 79 - 80) = 36.10020 eV 2 --> A' + e( 79 - 80) = 36.10020 eV 2 --> A'' + e( 81 - 81) = 37.46700 eV 1 --> A' + e( 82 - 82) = 38.40243 eV 1 --> A' + e( 83 - 84) = 38.88668 eV 2 --> A' + e( 83 - 84) = 38.88668 eV 2 --> A'' + e( 85 - 86) = 41.82056 eV 2 --> 2 A'' + e( 87 - 88) = 42.07722 eV 2 --> A' + e( 87 - 88) = 42.07722 eV 2 --> A'' + e( 89 - 90) = 44.18547 eV 2 --> 2 A' + e( 91 - 92) = 45.17241 eV 2 --> A' + e( 91 - 92) = 45.17241 eV 2 --> A'' + e( 93 - 93) = 46.60925 eV 1 --> A' + e( 94 - 95) = 46.71709 eV 2 --> A' + e( 94 - 95) = 46.71709 eV 2 --> A'' + e( 96 - 96) = 46.80039 eV 1 --> A' + e( 97 - 97) = 47.11022 eV 1 --> A' + e( 98 - 99) = 48.19507 eV 2 --> 2 A'' + e(100 -101) = 49.60554 eV 2 --> A' + e(100 -101) = 49.60554 eV 2 --> A'' + e(102 -103) = 51.46349 eV 2 --> 2 A' + e(104 -104) = 51.65343 eV 1 --> A' + e(105 -105) = 53.59054 eV 1 --> A' + e(106 -107) = 53.81715 eV 2 --> 2 A'' + e(108 -109) = 54.42193 eV 2 --> A' + e(108 -109) = 54.42193 eV 2 --> A'' + e(110 -111) = 54.43471 eV 2 --> A' + e(110 -111) = 54.43471 eV 2 --> A'' + e(112 -112) = 54.63242 eV 1 --> A'' + e(113 -114) = 54.93811 eV 2 --> 2 A' + e(115 -116) = 55.32346 eV 2 --> A' + e(115 -116) = 55.32346 eV 2 --> A'' + e(117 -117) = 55.99947 eV 1 --> A' + e(118 -119) = 56.43088 eV 2 --> A' + e(118 -119) = 56.43088 eV 2 --> A'' + e(120 -121) = 57.00616 eV 2 --> A' + e(120 -121) = 57.00616 eV 2 --> A'' + e(122 -122) = 57.10820 eV 1 --> A'' + e(123 -123) = 57.70251 eV 1 --> A' + e(124 -124) = 57.71510 eV 1 --> A' + e(125 -126) = 58.81416 eV 2 --> A' + e(125 -126) = 58.81416 eV 2 --> A'' + e(127 -128) = 58.95713 eV 2 --> 2 A' + e(129 -130) = 59.58019 eV 2 --> A' + e(129 -130) = 59.58019 eV 2 --> A'' + e(131 -131) = 60.38753 eV 1 --> A'' + e(132 -133) = 62.36391 eV 2 --> A' + e(132 -133) = 62.36391 eV 2 --> A'' + e(134 -134) = 63.89505 eV 1 --> A' + e(135 -136) = 63.98814 eV 2 --> A' + e(135 -136) = 63.98814 eV 2 --> A'' + e(137 -138) = 64.12937 eV 2 --> A' + e(137 -138) = 64.12937 eV 2 --> A'' + e(139 -140) = 64.44846 eV 2 --> 2 A' + e(141 -141) = 64.61576 eV 1 --> A'' + e(142 -143) = 67.24698 eV 2 --> 2 A'' + e(144 -145) = 67.75458 eV 2 --> A' + e(144 -145) = 67.75458 eV 2 --> A'' + e(146 -146) = 67.95445 eV 1 --> A' + e(147 -148) = 68.44259 eV 2 --> A' + e(147 -148) = 68.44259 eV 2 --> A'' + e(149 -150) = 68.61787 eV 2 --> A' + e(149 -150) = 68.61787 eV 2 --> A'' + e(151 -152) = 68.70098 eV 2 --> A' + e(151 -152) = 68.70098 eV 2 --> A'' + e(153 -153) = 69.22942 eV 1 --> A'' + e(154 -154) = 69.92877 eV 1 --> A'' + e(155 -156) = 70.32774 eV 2 --> A' + e(155 -156) = 70.32774 eV 2 --> A'' + e(157 -157) = 70.47527 eV 1 --> A' + e(158 -159) = 71.15737 eV 2 --> A' + e(158 -159) = 71.15737 eV 2 --> A'' + e(160 -160) = 71.77306 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.08750, 0.50000, 0.08750 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.69285 eV 2 --> 2 A' + e( 3 - 3) = -5.03084 eV 1 --> A' + e( 4 - 5) = -3.51097 eV 2 --> A' + e( 4 - 5) = -3.51097 eV 2 --> A'' + e( 6 - 6) = -2.09342 eV 1 --> A' + e( 7 - 8) = 0.33408 eV 2 --> A' + e( 7 - 8) = 0.33408 eV 2 --> A'' + e( 9 - 10) = 2.00480 eV 2 --> A' + e( 9 - 10) = 2.00480 eV 2 --> A'' + e( 11 - 11) = 3.39208 eV 1 --> A' + e( 12 - 12) = 4.64361 eV 1 --> A' + e( 13 - 14) = 4.67160 eV 2 --> A' + e( 13 - 14) = 4.67160 eV 2 --> A'' + e( 15 - 16) = 4.69214 eV 2 --> A' + e( 15 - 16) = 4.69214 eV 2 --> A'' + e( 17 - 18) = 5.85357 eV 2 --> A' + e( 17 - 18) = 5.85357 eV 2 --> A'' + e( 19 - 19) = 6.16817 eV 1 --> A' + e( 20 - 21) = 6.22652 eV 2 --> A' + e( 20 - 21) = 6.22652 eV 2 --> A'' + e( 22 - 22) = 7.16209 eV 1 --> A' + e( 23 - 24) = 7.78198 eV 2 --> 2 A' + e( 25 - 26) = 9.34597 eV 2 --> 2 A'' + e( 27 - 27) = 9.45739 eV 1 --> A'' + e( 28 - 29) = 9.68801 eV 2 --> 2 A' + e( 30 - 31) = 9.76556 eV 2 --> A' + e( 30 - 31) = 9.76556 eV 2 --> A'' + e( 32 - 32) = 11.28181 eV 1 --> A'' + e( 33 - 34) = 18.43059 eV 2 --> 2 A' + e( 35 - 35) = 20.53767 eV 1 --> A' + e( 36 - 36) = 21.96693 eV 1 --> A' + e( 37 - 37) = 22.09832 eV 1 --> A'' + e( 38 - 39) = 22.15464 eV 2 --> A' + e( 38 - 39) = 22.15464 eV 2 --> A'' + e( 40 - 41) = 22.51890 eV 2 --> A' + e( 40 - 41) = 22.51890 eV 2 --> A'' + e( 42 - 43) = 23.04470 eV 2 --> A' + e( 42 - 43) = 23.04470 eV 2 --> A'' + e( 44 - 45) = 24.08173 eV 2 --> A' + e( 44 - 45) = 24.08173 eV 2 --> A'' + e( 46 - 47) = 24.10112 eV 2 --> 2 A' + e( 48 - 48) = 24.15504 eV 1 --> A' + e( 49 - 50) = 24.78324 eV 2 --> 2 A' + e( 51 - 52) = 24.81859 eV 2 --> 2 A'' + e( 53 - 53) = 24.94109 eV 1 --> A'' + e( 54 - 55) = 26.27817 eV 2 --> A' + e( 54 - 55) = 26.27817 eV 2 --> A'' + e( 56 - 57) = 26.28932 eV 2 --> A' + e( 56 - 57) = 26.28932 eV 2 --> A'' + e( 58 - 59) = 26.52776 eV 2 --> A' + e( 58 - 59) = 26.52776 eV 2 --> A'' + e( 60 - 61) = 26.56806 eV 2 --> A' + e( 60 - 61) = 26.56806 eV 2 --> A'' + e( 62 - 62) = 27.07678 eV 1 --> A' + e( 63 - 63) = 27.38824 eV 1 --> A' + e( 64 - 64) = 27.83938 eV 1 --> A' + e( 65 - 65) = 30.94485 eV 1 --> A' + e( 66 - 67) = 33.07212 eV 2 --> A' + e( 66 - 67) = 33.07212 eV 2 --> A'' + e( 68 - 69) = 33.38983 eV 2 --> A' + e( 68 - 69) = 33.38983 eV 2 --> A'' + e( 70 - 70) = 33.64211 eV 1 --> A'' + e( 71 - 72) = 33.81239 eV 2 --> 2 A' + e( 73 - 73) = 34.31187 eV 1 --> A' + e( 74 - 75) = 34.92564 eV 2 --> A' + e( 74 - 75) = 34.92564 eV 2 --> A'' + e( 76 - 77) = 35.43944 eV 2 --> 2 A' + e( 78 - 78) = 35.62434 eV 1 --> A'' + e( 79 - 80) = 36.05119 eV 2 --> A' + e( 79 - 80) = 36.05119 eV 2 --> A'' + e( 81 - 81) = 37.50235 eV 1 --> A' + e( 82 - 82) = 38.40281 eV 1 --> A' + e( 83 - 84) = 38.81909 eV 2 --> A' + e( 83 - 84) = 38.81909 eV 2 --> A'' + e( 85 - 86) = 41.89804 eV 2 --> 2 A'' + e( 87 - 88) = 42.15689 eV 2 --> A' + e( 87 - 88) = 42.15689 eV 2 --> A'' + e( 89 - 90) = 44.29901 eV 2 --> 2 A' + e( 91 - 92) = 45.15533 eV 2 --> A' + e( 91 - 92) = 45.15533 eV 2 --> A'' + e( 93 - 93) = 46.63999 eV 1 --> A' + e( 94 - 95) = 46.71696 eV 2 --> A' + e( 94 - 95) = 46.71696 eV 2 --> A'' + e( 96 - 96) = 46.78363 eV 1 --> A' + e( 97 - 97) = 47.20913 eV 1 --> A' + e( 98 - 99) = 48.04783 eV 2 --> 2 A'' + e(100 -101) = 49.58773 eV 2 --> A' + e(100 -101) = 49.58773 eV 2 --> A'' + e(102 -103) = 51.31522 eV 2 --> 2 A' + e(104 -104) = 51.55750 eV 1 --> A' + e(105 -105) = 53.59745 eV 1 --> A' + e(106 -107) = 53.87801 eV 2 --> 2 A'' + e(108 -109) = 54.44713 eV 2 --> A' + e(108 -109) = 54.44713 eV 2 --> A'' + e(110 -111) = 54.50677 eV 2 --> A' + e(110 -111) = 54.50677 eV 2 --> A'' + e(112 -112) = 54.68375 eV 1 --> A'' + e(113 -114) = 54.90152 eV 2 --> 2 A' + e(115 -116) = 55.38513 eV 2 --> A' + e(115 -116) = 55.38513 eV 2 --> A'' + e(117 -117) = 55.97301 eV 1 --> A' + e(118 -119) = 56.54787 eV 2 --> A' + e(118 -119) = 56.54787 eV 2 --> A'' + e(120 -121) = 56.93307 eV 2 --> A' + e(120 -121) = 56.93307 eV 2 --> A'' + e(122 -122) = 57.04978 eV 1 --> A'' + e(123 -123) = 57.59639 eV 1 --> A' + e(124 -124) = 57.60177 eV 1 --> A' + e(125 -126) = 58.84553 eV 2 --> A' + e(125 -126) = 58.84553 eV 2 --> A'' + e(127 -128) = 58.99150 eV 2 --> 2 A' + e(129 -130) = 59.49494 eV 2 --> A' + e(129 -130) = 59.49494 eV 2 --> A'' + e(131 -131) = 60.61801 eV 1 --> A'' + e(132 -133) = 62.29782 eV 2 --> A' + e(132 -133) = 62.29782 eV 2 --> A'' + e(134 -135) = 63.83668 eV 2 --> A' + e(134 -135) = 63.83668 eV 2 --> A'' + e(136 -136) = 64.12148 eV 1 --> A' + e(137 -138) = 64.18788 eV 2 --> A' + e(137 -138) = 64.18788 eV 2 --> A'' + e(139 -140) = 64.42716 eV 2 --> 2 A' + e(141 -141) = 64.68834 eV 1 --> A'' + e(142 -143) = 67.18642 eV 2 --> 2 A'' + e(144 -145) = 67.81140 eV 2 --> A' + e(144 -145) = 67.81140 eV 2 --> A'' + e(146 -146) = 68.06253 eV 1 --> A' + e(147 -148) = 68.38391 eV 2 --> A' + e(147 -148) = 68.38391 eV 2 --> A'' + e(149 -150) = 68.71136 eV 2 --> A' + e(149 -150) = 68.71136 eV 2 --> A'' + e(151 -152) = 68.74042 eV 2 --> A' + e(151 -152) = 68.74042 eV 2 --> A'' + e(153 -153) = 69.27475 eV 1 --> A'' + e(154 -154) = 69.82667 eV 1 --> A'' + e(155 -156) = 70.25091 eV 2 --> A' + e(155 -156) = 70.25091 eV 2 --> A'' + e(157 -157) = 70.43450 eV 1 --> A' + e(158 -159) = 71.10732 eV 2 --> A' + e(158 -159) = 71.10732 eV 2 --> A'' + e(160 -160) = 71.70634 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.08333, 0.50000, 0.08333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.70555 eV 2 --> 2 A' + e( 3 - 3) = -4.96983 eV 1 --> A' + e( 4 - 5) = -3.52353 eV 2 --> A' + e( 4 - 5) = -3.52353 eV 2 --> A'' + e( 6 - 6) = -2.16938 eV 1 --> A' + e( 7 - 8) = 0.38437 eV 2 --> A' + e( 7 - 8) = 0.38437 eV 2 --> A'' + e( 9 - 10) = 2.00119 eV 2 --> A' + e( 9 - 10) = 2.00119 eV 2 --> A'' + e( 11 - 11) = 3.44656 eV 1 --> A' + e( 12 - 13) = 4.65576 eV 2 --> A' + e( 12 - 13) = 4.65576 eV 2 --> A'' + e( 14 - 14) = 4.68768 eV 1 --> A' + e( 15 - 16) = 4.69078 eV 2 --> A' + e( 15 - 16) = 4.69078 eV 2 --> A'' + e( 17 - 18) = 5.84579 eV 2 --> A' + e( 17 - 18) = 5.84579 eV 2 --> A'' + e( 19 - 19) = 6.09237 eV 1 --> A' + e( 20 - 21) = 6.16394 eV 2 --> A' + e( 20 - 21) = 6.16394 eV 2 --> A'' + e( 22 - 22) = 7.09110 eV 1 --> A' + e( 23 - 24) = 7.85686 eV 2 --> 2 A' + e( 25 - 26) = 9.33841 eV 2 --> 2 A'' + e( 27 - 27) = 9.49926 eV 1 --> A'' + e( 28 - 29) = 9.67003 eV 2 --> 2 A' + e( 30 - 31) = 9.81759 eV 2 --> A' + e( 30 - 31) = 9.81759 eV 2 --> A'' + e( 32 - 32) = 11.24018 eV 1 --> A'' + e( 33 - 34) = 18.38376 eV 2 --> 2 A' + e( 35 - 35) = 20.57728 eV 1 --> A' + e( 36 - 36) = 21.94836 eV 1 --> A' + e( 37 - 38) = 22.08678 eV 2 --> A' + e( 37 - 38) = 22.08678 eV 2 --> A'' + e( 39 - 39) = 22.15804 eV 1 --> A'' + e( 40 - 41) = 22.58717 eV 2 --> A' + e( 40 - 41) = 22.58717 eV 2 --> A'' + e( 42 - 43) = 23.09407 eV 2 --> A' + e( 42 - 43) = 23.09407 eV 2 --> A'' + e( 44 - 45) = 24.06265 eV 2 --> 2 A' + e( 46 - 47) = 24.10920 eV 2 --> A' + e( 46 - 47) = 24.10920 eV 2 --> A'' + e( 48 - 48) = 24.23033 eV 1 --> A' + e( 49 - 50) = 24.80478 eV 2 --> 2 A' + e( 51 - 52) = 24.83787 eV 2 --> 2 A'' + e( 53 - 53) = 24.86623 eV 1 --> A'' + e( 54 - 55) = 26.22284 eV 2 --> A' + e( 54 - 55) = 26.22284 eV 2 --> A'' + e( 56 - 57) = 26.37249 eV 2 --> A' + e( 56 - 57) = 26.37249 eV 2 --> A'' + e( 58 - 59) = 26.48173 eV 2 --> A' + e( 58 - 59) = 26.48173 eV 2 --> A'' + e( 60 - 61) = 26.51361 eV 2 --> A' + e( 60 - 61) = 26.51361 eV 2 --> A'' + e( 62 - 62) = 27.08127 eV 1 --> A' + e( 63 - 63) = 27.32495 eV 1 --> A' + e( 64 - 64) = 27.80865 eV 1 --> A' + e( 65 - 65) = 31.04481 eV 1 --> A' + e( 66 - 67) = 33.15922 eV 2 --> A' + e( 66 - 67) = 33.15922 eV 2 --> A'' + e( 68 - 69) = 33.36218 eV 2 --> A' + e( 68 - 69) = 33.36218 eV 2 --> A'' + e( 70 - 70) = 33.65835 eV 1 --> A'' + e( 71 - 72) = 33.79080 eV 2 --> 2 A' + e( 73 - 73) = 34.28008 eV 1 --> A' + e( 74 - 75) = 34.88460 eV 2 --> A' + e( 74 - 75) = 34.88460 eV 2 --> A'' + e( 76 - 77) = 35.45275 eV 2 --> 2 A' + e( 78 - 78) = 35.54874 eV 1 --> A'' + e( 79 - 80) = 36.00119 eV 2 --> A' + e( 79 - 80) = 36.00119 eV 2 --> A'' + e( 81 - 81) = 37.53926 eV 1 --> A' + e( 82 - 82) = 38.39845 eV 1 --> A' + e( 83 - 84) = 38.75494 eV 2 --> A' + e( 83 - 84) = 38.75494 eV 2 --> A'' + e( 85 - 86) = 41.97608 eV 2 --> 2 A'' + e( 87 - 88) = 42.23740 eV 2 --> A' + e( 87 - 88) = 42.23740 eV 2 --> A'' + e( 89 - 90) = 44.41261 eV 2 --> 2 A' + e( 91 - 92) = 45.13320 eV 2 --> A' + e( 91 - 92) = 45.13320 eV 2 --> A'' + e( 93 - 93) = 46.66703 eV 1 --> A' + e( 94 - 95) = 46.71667 eV 2 --> A' + e( 94 - 95) = 46.71667 eV 2 --> A'' + e( 96 - 96) = 46.76763 eV 1 --> A' + e( 97 - 97) = 47.30894 eV 1 --> A' + e( 98 - 99) = 47.90317 eV 2 --> 2 A'' + e(100 -101) = 49.57093 eV 2 --> A' + e(100 -101) = 49.57093 eV 2 --> A'' + e(102 -103) = 51.16796 eV 2 --> 2 A' + e(104 -104) = 51.46070 eV 1 --> A' + e(105 -105) = 53.61127 eV 1 --> A' + e(106 -107) = 53.93687 eV 2 --> 2 A'' + e(108 -109) = 54.47392 eV 2 --> A' + e(108 -109) = 54.47392 eV 2 --> A'' + e(110 -111) = 54.58260 eV 2 --> A' + e(110 -111) = 54.58260 eV 2 --> A'' + e(112 -112) = 54.73408 eV 1 --> A'' + e(113 -114) = 54.86717 eV 2 --> 2 A' + e(115 -116) = 55.44499 eV 2 --> A' + e(115 -116) = 55.44499 eV 2 --> A'' + e(117 -117) = 55.95330 eV 1 --> A' + e(118 -119) = 56.66664 eV 2 --> A' + e(118 -119) = 56.66664 eV 2 --> A'' + e(120 -121) = 56.86075 eV 2 --> A' + e(120 -121) = 56.86075 eV 2 --> A'' + e(122 -122) = 56.99132 eV 1 --> A'' + e(123 -123) = 57.48274 eV 1 --> A' + e(124 -124) = 57.49008 eV 1 --> A' + e(125 -126) = 58.85786 eV 2 --> A' + e(125 -126) = 58.85786 eV 2 --> A'' + e(127 -128) = 59.02379 eV 2 --> 2 A' + e(129 -130) = 59.42379 eV 2 --> A' + e(129 -130) = 59.42379 eV 2 --> A'' + e(131 -131) = 60.84772 eV 1 --> A'' + e(132 -133) = 62.23358 eV 2 --> A' + e(132 -133) = 62.23358 eV 2 --> A'' + e(134 -135) = 63.68517 eV 2 --> A' + e(134 -135) = 63.68517 eV 2 --> A'' + e(136 -137) = 64.24446 eV 2 --> A' + e(136 -137) = 64.24446 eV 2 --> A'' + e(138 -138) = 64.34798 eV 1 --> A' + e(139 -140) = 64.40693 eV 2 --> 2 A' + e(141 -141) = 64.75858 eV 1 --> A'' + e(142 -143) = 67.12773 eV 2 --> 2 A'' + e(144 -145) = 67.87304 eV 2 --> A' + e(144 -145) = 67.87304 eV 2 --> A'' + e(146 -146) = 68.16826 eV 1 --> A' + e(147 -148) = 68.33004 eV 2 --> A' + e(147 -148) = 68.33004 eV 2 --> A'' + e(149 -150) = 68.77977 eV 2 --> A' + e(149 -150) = 68.77977 eV 2 --> A'' + e(151 -152) = 68.80042 eV 2 --> A' + e(151 -152) = 68.80042 eV 2 --> A'' + e(153 -153) = 69.30365 eV 1 --> A'' + e(154 -154) = 69.72613 eV 1 --> A'' + e(155 -156) = 70.17258 eV 2 --> A' + e(155 -156) = 70.17258 eV 2 --> A'' + e(157 -157) = 70.39474 eV 1 --> A' + e(158 -159) = 71.05900 eV 2 --> A' + e(158 -159) = 71.05900 eV 2 --> A'' + e(160 -160) = 71.62841 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07917, 0.50000, 0.07917 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.71764 eV 2 --> 2 A' + e( 3 - 3) = -4.90830 eV 1 --> A' + e( 4 - 5) = -3.53547 eV 2 --> A' + e( 4 - 5) = -3.53547 eV 2 --> A'' + e( 6 - 6) = -2.24526 eV 1 --> A' + e( 7 - 8) = 0.43474 eV 2 --> A' + e( 7 - 8) = 0.43474 eV 2 --> A'' + e( 9 - 10) = 1.99455 eV 2 --> A' + e( 9 - 10) = 1.99455 eV 2 --> A'' + e( 11 - 11) = 3.50295 eV 1 --> A' + e( 12 - 13) = 4.64296 eV 2 --> A' + e( 12 - 13) = 4.64296 eV 2 --> A'' + e( 14 - 15) = 4.68938 eV 2 --> A' + e( 14 - 15) = 4.68938 eV 2 --> A'' + e( 16 - 16) = 4.73422 eV 1 --> A' + e( 17 - 18) = 5.83837 eV 2 --> A' + e( 17 - 18) = 5.83837 eV 2 --> A'' + e( 19 - 19) = 6.01701 eV 1 --> A' + e( 20 - 21) = 6.10157 eV 2 --> A' + e( 20 - 21) = 6.10157 eV 2 --> A'' + e( 22 - 22) = 7.02053 eV 1 --> A' + e( 23 - 24) = 7.93026 eV 2 --> 2 A' + e( 25 - 26) = 9.33120 eV 2 --> 2 A'' + e( 27 - 27) = 9.54191 eV 1 --> A'' + e( 28 - 29) = 9.65150 eV 2 --> 2 A' + e( 30 - 31) = 9.86787 eV 2 --> A' + e( 30 - 31) = 9.86787 eV 2 --> A'' + e( 32 - 32) = 11.19833 eV 1 --> A'' + e( 33 - 34) = 18.33829 eV 2 --> 2 A' + e( 35 - 35) = 20.61806 eV 1 --> A' + e( 36 - 36) = 21.92858 eV 1 --> A' + e( 37 - 38) = 22.02125 eV 2 --> A' + e( 37 - 38) = 22.02125 eV 2 --> A'' + e( 39 - 39) = 22.21822 eV 1 --> A'' + e( 40 - 41) = 22.65436 eV 2 --> A' + e( 40 - 41) = 22.65436 eV 2 --> A'' + e( 42 - 43) = 23.14371 eV 2 --> A' + e( 42 - 43) = 23.14371 eV 2 --> A'' + e( 44 - 45) = 24.02603 eV 2 --> 2 A' + e( 46 - 47) = 24.13479 eV 2 --> A' + e( 46 - 47) = 24.13479 eV 2 --> A'' + e( 48 - 48) = 24.30597 eV 1 --> A' + e( 49 - 49) = 24.79273 eV 1 --> A'' + e( 50 - 51) = 24.82554 eV 2 --> 2 A' + e( 52 - 53) = 24.85628 eV 2 --> 2 A'' + e( 54 - 55) = 26.16578 eV 2 --> A' + e( 54 - 55) = 26.16578 eV 2 --> A'' + e( 56 - 57) = 26.43575 eV 2 --> A' + e( 56 - 57) = 26.43575 eV 2 --> A'' + e( 58 - 59) = 26.45374 eV 2 --> A' + e( 58 - 59) = 26.45374 eV 2 --> A'' + e( 60 - 61) = 26.45966 eV 2 --> A' + e( 60 - 61) = 26.45966 eV 2 --> A'' + e( 62 - 62) = 27.08652 eV 1 --> A' + e( 63 - 63) = 27.26076 eV 1 --> A' + e( 64 - 64) = 27.78063 eV 1 --> A' + e( 65 - 65) = 31.15000 eV 1 --> A' + e( 66 - 67) = 33.24327 eV 2 --> A' + e( 66 - 67) = 33.24327 eV 2 --> A'' + e( 68 - 69) = 33.33575 eV 2 --> A' + e( 68 - 69) = 33.33575 eV 2 --> A'' + e( 70 - 70) = 33.67624 eV 1 --> A'' + e( 71 - 72) = 33.77014 eV 2 --> 2 A' + e( 73 - 73) = 34.24574 eV 1 --> A' + e( 74 - 75) = 34.84319 eV 2 --> A' + e( 74 - 75) = 34.84319 eV 2 --> A'' + e( 76 - 77) = 35.46545 eV 2 --> 2 A' + e( 78 - 78) = 35.47454 eV 1 --> A'' + e( 79 - 80) = 35.94885 eV 2 --> A' + e( 79 - 80) = 35.94885 eV 2 --> A'' + e( 81 - 81) = 37.57592 eV 1 --> A' + e( 82 - 82) = 38.39672 eV 1 --> A' + e( 83 - 84) = 38.69426 eV 2 --> A' + e( 83 - 84) = 38.69426 eV 2 --> A'' + e( 85 - 86) = 42.05454 eV 2 --> 2 A'' + e( 87 - 88) = 42.31712 eV 2 --> A' + e( 87 - 88) = 42.31712 eV 2 --> A'' + e( 89 - 90) = 44.52611 eV 2 --> 2 A' + e( 91 - 92) = 45.10581 eV 2 --> A' + e( 91 - 92) = 45.10581 eV 2 --> A'' + e( 93 - 93) = 46.69045 eV 1 --> A' + e( 94 - 95) = 46.71625 eV 2 --> A' + e( 94 - 95) = 46.71625 eV 2 --> A'' + e( 96 - 96) = 46.75312 eV 1 --> A' + e( 97 - 97) = 47.40957 eV 1 --> A' + e( 98 - 99) = 47.76124 eV 2 --> 2 A'' + e(100 -101) = 49.55510 eV 2 --> A' + e(100 -101) = 49.55510 eV 2 --> A'' + e(102 -103) = 51.02197 eV 2 --> 2 A' + e(104 -104) = 51.36380 eV 1 --> A' + e(105 -105) = 53.63189 eV 1 --> A' + e(106 -107) = 53.99363 eV 2 --> 2 A'' + e(108 -109) = 54.50222 eV 2 --> A' + e(108 -109) = 54.50222 eV 2 --> A'' + e(110 -111) = 54.66214 eV 2 --> A' + e(110 -111) = 54.66214 eV 2 --> A'' + e(112 -112) = 54.78604 eV 1 --> A'' + e(113 -114) = 54.83496 eV 2 --> 2 A' + e(115 -116) = 55.50292 eV 2 --> A' + e(115 -116) = 55.50292 eV 2 --> A'' + e(117 -117) = 55.93576 eV 1 --> A' + e(118 -119) = 56.78685 eV 2 --> A' + e(118 -119) = 56.78685 eV 2 --> A'' + e(120 -121) = 56.78926 eV 2 --> A' + e(120 -121) = 56.78926 eV 2 --> A'' + e(122 -122) = 56.93284 eV 1 --> A'' + e(123 -123) = 57.36581 eV 1 --> A' + e(124 -124) = 57.38952 eV 1 --> A' + e(125 -126) = 58.84357 eV 2 --> A' + e(125 -126) = 58.84357 eV 2 --> A'' + e(127 -128) = 59.05406 eV 2 --> 2 A' + e(129 -130) = 59.37326 eV 2 --> A' + e(129 -130) = 59.37326 eV 2 --> A'' + e(131 -131) = 61.07651 eV 1 --> A'' + e(132 -133) = 62.17108 eV 2 --> A' + e(132 -133) = 62.17108 eV 2 --> A'' + e(134 -135) = 63.53356 eV 2 --> A' + e(134 -135) = 63.53356 eV 2 --> A'' + e(136 -137) = 64.29892 eV 2 --> A' + e(136 -137) = 64.29892 eV 2 --> A'' + e(138 -139) = 64.38775 eV 2 --> 2 A' + e(140 -140) = 64.57429 eV 1 --> A' + e(141 -141) = 64.82657 eV 1 --> A'' + e(142 -143) = 67.07101 eV 2 --> 2 A'' + e(144 -145) = 67.93856 eV 2 --> A' + e(144 -145) = 67.93856 eV 2 --> A'' + e(146 -146) = 68.27341 eV 1 --> A' + e(147 -148) = 68.28134 eV 2 --> A' + e(147 -148) = 68.28134 eV 2 --> A'' + e(149 -150) = 68.81812 eV 2 --> A' + e(149 -150) = 68.81812 eV 2 --> A'' + e(151 -152) = 68.88503 eV 2 --> A' + e(151 -152) = 68.88503 eV 2 --> A'' + e(153 -153) = 69.31969 eV 1 --> A'' + e(154 -154) = 69.62723 eV 1 --> A'' + e(155 -156) = 70.09285 eV 2 --> A' + e(155 -156) = 70.09285 eV 2 --> A'' + e(157 -157) = 70.35586 eV 1 --> A' + e(158 -159) = 71.00945 eV 2 --> A' + e(158 -159) = 71.00945 eV 2 --> A'' + e(160 -160) = 71.54668 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07500, 0.50000, 0.07500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.72898 eV 2 --> 2 A' + e( 3 - 3) = -4.84624 eV 1 --> A' + e( 4 - 5) = -3.54681 eV 2 --> A' + e( 4 - 5) = -3.54681 eV 2 --> A'' + e( 6 - 6) = -2.32104 eV 1 --> A' + e( 7 - 8) = 0.48545 eV 2 --> A' + e( 7 - 8) = 0.48545 eV 2 --> A'' + e( 9 - 10) = 1.98489 eV 2 --> A' + e( 9 - 10) = 1.98489 eV 2 --> A'' + e( 11 - 11) = 3.55986 eV 1 --> A' + e( 12 - 13) = 4.63488 eV 2 --> A' + e( 12 - 13) = 4.63488 eV 2 --> A'' + e( 14 - 15) = 4.68797 eV 2 --> A' + e( 14 - 15) = 4.68797 eV 2 --> A'' + e( 16 - 16) = 4.78167 eV 1 --> A' + e( 17 - 18) = 5.83131 eV 2 --> A' + e( 17 - 18) = 5.83131 eV 2 --> A'' + e( 19 - 19) = 5.94207 eV 1 --> A' + e( 20 - 21) = 6.03981 eV 2 --> A' + e( 20 - 21) = 6.03981 eV 2 --> A'' + e( 22 - 22) = 6.95036 eV 1 --> A' + e( 23 - 24) = 8.00279 eV 2 --> 2 A' + e( 25 - 26) = 9.32564 eV 2 --> 2 A'' + e( 27 - 27) = 9.58472 eV 1 --> A'' + e( 28 - 29) = 9.63341 eV 2 --> 2 A' + e( 30 - 31) = 9.91630 eV 2 --> A' + e( 30 - 31) = 9.91630 eV 2 --> A'' + e( 32 - 32) = 11.15627 eV 1 --> A'' + e( 33 - 34) = 18.29441 eV 2 --> 2 A' + e( 35 - 35) = 20.65884 eV 1 --> A' + e( 36 - 36) = 21.90761 eV 1 --> A' + e( 37 - 38) = 21.95819 eV 2 --> A' + e( 37 - 38) = 21.95819 eV 2 --> A'' + e( 39 - 39) = 22.27888 eV 1 --> A'' + e( 40 - 41) = 22.72033 eV 2 --> A' + e( 40 - 41) = 22.72033 eV 2 --> A'' + e( 42 - 43) = 23.19400 eV 2 --> A' + e( 42 - 43) = 23.19400 eV 2 --> A'' + e( 44 - 45) = 23.99261 eV 2 --> 2 A' + e( 46 - 47) = 24.15961 eV 2 --> A' + e( 46 - 47) = 24.15961 eV 2 --> A'' + e( 48 - 48) = 24.38194 eV 1 --> A' + e( 49 - 49) = 24.71942 eV 1 --> A'' + e( 50 - 51) = 24.84833 eV 2 --> 2 A' + e( 52 - 53) = 24.87502 eV 2 --> 2 A'' + e( 54 - 55) = 26.11280 eV 2 --> A' + e( 54 - 55) = 26.11280 eV 2 --> A'' + e( 56 - 57) = 26.39052 eV 2 --> A' + e( 56 - 57) = 26.39052 eV 2 --> A'' + e( 58 - 59) = 26.40634 eV 2 --> A' + e( 58 - 59) = 26.40634 eV 2 --> A'' + e( 60 - 61) = 26.53285 eV 2 --> A' + e( 60 - 61) = 26.53285 eV 2 --> A'' + e( 62 - 62) = 27.09254 eV 1 --> A' + e( 63 - 63) = 27.19371 eV 1 --> A' + e( 64 - 64) = 27.75293 eV 1 --> A' + e( 65 - 65) = 31.25678 eV 1 --> A' + e( 66 - 67) = 33.31058 eV 2 --> A' + e( 66 - 67) = 33.31058 eV 2 --> A'' + e( 68 - 69) = 33.33002 eV 2 --> A' + e( 68 - 69) = 33.33002 eV 2 --> A'' + e( 70 - 70) = 33.69575 eV 1 --> A'' + e( 71 - 72) = 33.75378 eV 2 --> 2 A' + e( 73 - 73) = 34.20883 eV 1 --> A' + e( 74 - 75) = 34.80160 eV 2 --> A' + e( 74 - 75) = 34.80160 eV 2 --> A'' + e( 76 - 76) = 35.40160 eV 1 --> A'' + e( 77 - 78) = 35.47864 eV 2 --> 2 A' + e( 79 - 80) = 35.89682 eV 2 --> A' + e( 79 - 80) = 35.89682 eV 2 --> A'' + e( 81 - 81) = 37.61228 eV 1 --> A' + e( 82 - 82) = 38.39391 eV 1 --> A' + e( 83 - 84) = 38.63705 eV 2 --> A' + e( 83 - 84) = 38.63705 eV 2 --> A'' + e( 85 - 86) = 42.13332 eV 2 --> 2 A'' + e( 87 - 88) = 42.39911 eV 2 --> A' + e( 87 - 88) = 42.39911 eV 2 --> A'' + e( 89 - 90) = 44.63956 eV 2 --> 2 A' + e( 91 - 92) = 45.07405 eV 2 --> A' + e( 91 - 92) = 45.07405 eV 2 --> A'' + e( 93 - 93) = 46.71036 eV 1 --> A' + e( 94 - 95) = 46.71571 eV 2 --> A' + e( 94 - 95) = 46.71571 eV 2 --> A'' + e( 96 - 96) = 46.73979 eV 1 --> A' + e( 97 - 97) = 47.51097 eV 1 --> A' + e( 98 - 99) = 47.62278 eV 2 --> 2 A'' + e(100 -101) = 49.54022 eV 2 --> A' + e(100 -101) = 49.54022 eV 2 --> A'' + e(102 -103) = 50.87786 eV 2 --> 2 A' + e(104 -104) = 51.26637 eV 1 --> A' + e(105 -105) = 53.65924 eV 1 --> A' + e(106 -107) = 54.04865 eV 2 --> 2 A'' + e(108 -109) = 54.53196 eV 2 --> A' + e(108 -109) = 54.53196 eV 2 --> A'' + e(110 -111) = 54.74553 eV 2 --> A' + e(110 -111) = 54.74553 eV 2 --> A'' + e(112 -113) = 54.80569 eV 2 --> 2 A' + e(114 -114) = 54.83833 eV 1 --> A'' + e(115 -116) = 55.55880 eV 2 --> A' + e(115 -116) = 55.55880 eV 2 --> A'' + e(117 -117) = 55.92046 eV 1 --> A' + e(118 -119) = 56.71866 eV 2 --> A' + e(118 -119) = 56.71866 eV 2 --> A'' + e(120 -120) = 56.87433 eV 1 --> A'' + e(121 -122) = 56.90848 eV 2 --> A' + e(121 -122) = 56.90848 eV 2 --> A'' + e(123 -123) = 57.24734 eV 1 --> A' + e(124 -124) = 57.29188 eV 1 --> A' + e(125 -126) = 58.80108 eV 2 --> A' + e(125 -126) = 58.80108 eV 2 --> A'' + e(127 -128) = 59.08240 eV 2 --> 2 A' + e(129 -130) = 59.34685 eV 2 --> A' + e(129 -130) = 59.34685 eV 2 --> A'' + e(131 -131) = 61.30421 eV 1 --> A'' + e(132 -133) = 62.11076 eV 2 --> A' + e(132 -133) = 62.11076 eV 2 --> A'' + e(134 -135) = 63.38355 eV 2 --> A' + e(134 -135) = 63.38355 eV 2 --> A'' + e(136 -137) = 64.35102 eV 2 --> A' + e(136 -137) = 64.35102 eV 2 --> A'' + e(138 -139) = 64.37143 eV 2 --> 2 A' + e(140 -140) = 64.80034 eV 1 --> A' + e(141 -141) = 64.89184 eV 1 --> A'' + e(142 -143) = 67.01643 eV 2 --> 2 A'' + e(144 -145) = 68.00857 eV 2 --> A' + e(144 -145) = 68.00857 eV 2 --> A'' + e(146 -147) = 68.23813 eV 2 --> A' + e(146 -147) = 68.23813 eV 2 --> A'' + e(148 -148) = 68.37649 eV 1 --> A' + e(149 -150) = 68.85699 eV 2 --> A' + e(149 -150) = 68.85699 eV 2 --> A'' + e(151 -152) = 68.96519 eV 2 --> A' + e(151 -152) = 68.96519 eV 2 --> A'' + e(153 -153) = 69.32083 eV 1 --> A'' + e(154 -154) = 69.53011 eV 1 --> A'' + e(155 -156) = 70.01188 eV 2 --> A' + e(155 -156) = 70.01188 eV 2 --> A'' + e(157 -157) = 70.31779 eV 1 --> A' + e(158 -159) = 70.96458 eV 2 --> A' + e(158 -159) = 70.96458 eV 2 --> A'' + e(160 -160) = 71.45735 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07083, 0.50000, 0.07083 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.73984 eV 2 --> 2 A' + e( 3 - 3) = -4.78366 eV 1 --> A' + e( 4 - 5) = -3.55754 eV 2 --> A' + e( 4 - 5) = -3.55754 eV 2 --> A'' + e( 6 - 6) = -2.39672 eV 1 --> A' + e( 7 - 8) = 0.53635 eV 2 --> A' + e( 7 - 8) = 0.53635 eV 2 --> A'' + e( 9 - 10) = 1.97220 eV 2 --> A' + e( 9 - 10) = 1.97220 eV 2 --> A'' + e( 11 - 11) = 3.61730 eV 1 --> A' + e( 12 - 13) = 4.63069 eV 2 --> A' + e( 12 - 13) = 4.63069 eV 2 --> A'' + e( 14 - 15) = 4.68671 eV 2 --> A' + e( 14 - 15) = 4.68671 eV 2 --> A'' + e( 16 - 16) = 4.82999 eV 1 --> A' + e( 17 - 18) = 5.82480 eV 2 --> A' + e( 17 - 18) = 5.82480 eV 2 --> A'' + e( 19 - 19) = 5.86758 eV 1 --> A' + e( 20 - 21) = 5.97851 eV 2 --> A' + e( 20 - 21) = 5.97851 eV 2 --> A'' + e( 22 - 22) = 6.88062 eV 1 --> A' + e( 23 - 24) = 8.07306 eV 2 --> 2 A' + e( 25 - 26) = 9.31913 eV 2 --> 2 A'' + e( 27 - 28) = 9.61370 eV 2 --> 2 A' + e( 29 - 29) = 9.62769 eV 1 --> A'' + e( 30 - 31) = 9.96410 eV 2 --> A' + e( 30 - 31) = 9.96410 eV 2 --> A'' + e( 32 - 32) = 11.11400 eV 1 --> A'' + e( 33 - 34) = 18.25200 eV 2 --> 2 A' + e( 35 - 35) = 20.69961 eV 1 --> A' + e( 36 - 36) = 21.88549 eV 1 --> A' + e( 37 - 38) = 21.89830 eV 2 --> A' + e( 37 - 38) = 21.89830 eV 2 --> A'' + e( 39 - 39) = 22.33999 eV 1 --> A'' + e( 40 - 41) = 22.78499 eV 2 --> A' + e( 40 - 41) = 22.78499 eV 2 --> A'' + e( 42 - 43) = 23.24467 eV 2 --> A' + e( 42 - 43) = 23.24467 eV 2 --> A'' + e( 44 - 45) = 23.95973 eV 2 --> 2 A' + e( 46 - 47) = 24.18275 eV 2 --> A' + e( 46 - 47) = 24.18275 eV 2 --> A'' + e( 48 - 48) = 24.45825 eV 1 --> A' + e( 49 - 49) = 24.64630 eV 1 --> A'' + e( 50 - 51) = 24.86739 eV 2 --> 2 A' + e( 52 - 53) = 24.89163 eV 2 --> 2 A'' + e( 54 - 55) = 26.06149 eV 2 --> A' + e( 54 - 55) = 26.06149 eV 2 --> A'' + e( 56 - 57) = 26.34576 eV 2 --> A' + e( 56 - 57) = 26.34576 eV 2 --> A'' + e( 58 - 59) = 26.35438 eV 2 --> A' + e( 58 - 59) = 26.35438 eV 2 --> A'' + e( 60 - 61) = 26.60956 eV 2 --> A' + e( 60 - 61) = 26.60956 eV 2 --> A'' + e( 62 - 62) = 27.09934 eV 1 --> A' + e( 63 - 63) = 27.12424 eV 1 --> A' + e( 64 - 64) = 27.72556 eV 1 --> A' + e( 65 - 65) = 31.36467 eV 1 --> A' + e( 66 - 67) = 33.28670 eV 2 --> A' + e( 66 - 67) = 33.28670 eV 2 --> A'' + e( 68 - 69) = 33.41648 eV 2 --> A' + e( 68 - 69) = 33.41648 eV 2 --> A'' + e( 70 - 70) = 33.71689 eV 1 --> A'' + e( 71 - 72) = 33.73494 eV 2 --> 2 A' + e( 73 - 73) = 34.16931 eV 1 --> A' + e( 74 - 75) = 34.76018 eV 2 --> A' + e( 74 - 75) = 34.76018 eV 2 --> A'' + e( 76 - 76) = 35.32992 eV 1 --> A'' + e( 77 - 78) = 35.49006 eV 2 --> 2 A' + e( 79 - 80) = 35.84377 eV 2 --> A' + e( 79 - 80) = 35.84377 eV 2 --> A'' + e( 81 - 81) = 37.64829 eV 1 --> A' + e( 82 - 82) = 38.39002 eV 1 --> A' + e( 83 - 84) = 38.58340 eV 2 --> A' + e( 83 - 84) = 38.58340 eV 2 --> A'' + e( 85 - 86) = 42.21208 eV 2 --> 2 A'' + e( 87 - 88) = 42.48180 eV 2 --> A' + e( 87 - 88) = 42.48180 eV 2 --> A'' + e( 89 - 90) = 44.75224 eV 2 --> 2 A' + e( 91 - 92) = 45.03775 eV 2 --> A' + e( 91 - 92) = 45.03775 eV 2 --> A'' + e( 93 - 94) = 46.71517 eV 2 --> A' + e( 93 - 94) = 46.71517 eV 2 --> A'' + e( 95 - 95) = 46.72691 eV 1 --> A' + e( 96 - 96) = 46.72767 eV 1 --> A' + e( 97 - 98) = 47.48691 eV 2 --> 2 A'' + e( 99 - 99) = 47.61312 eV 1 --> A' + e(100 -101) = 49.52633 eV 2 --> A' + e(100 -101) = 49.52633 eV 2 --> A'' + e(102 -103) = 50.73526 eV 2 --> 2 A' + e(104 -104) = 51.16838 eV 1 --> A' + e(105 -105) = 53.69318 eV 1 --> A' + e(106 -107) = 54.10093 eV 2 --> 2 A'' + e(108 -109) = 54.56306 eV 2 --> A' + e(108 -109) = 54.56306 eV 2 --> A'' + e(110 -111) = 54.77755 eV 2 --> 2 A' + e(112 -113) = 54.83263 eV 2 --> A' + e(112 -113) = 54.83263 eV 2 --> A'' + e(114 -114) = 54.89094 eV 1 --> A'' + e(115 -116) = 55.61254 eV 2 --> A' + e(115 -116) = 55.61254 eV 2 --> A'' + e(117 -117) = 55.90745 eV 1 --> A' + e(118 -119) = 56.64903 eV 2 --> A' + e(118 -119) = 56.64903 eV 2 --> A'' + e(120 -120) = 56.81581 eV 1 --> A'' + e(121 -122) = 57.03120 eV 2 --> A' + e(121 -122) = 57.03120 eV 2 --> A'' + e(123 -123) = 57.12753 eV 1 --> A' + e(124 -124) = 57.19723 eV 1 --> A' + e(125 -126) = 58.73270 eV 2 --> A' + e(125 -126) = 58.73270 eV 2 --> A'' + e(127 -128) = 59.10880 eV 2 --> 2 A' + e(129 -130) = 59.34114 eV 2 --> A' + e(129 -130) = 59.34114 eV 2 --> A'' + e(131 -131) = 61.53063 eV 1 --> A'' + e(132 -133) = 62.05252 eV 2 --> A' + e(132 -133) = 62.05252 eV 2 --> A'' + e(134 -135) = 63.23502 eV 2 --> A' + e(134 -135) = 63.23502 eV 2 --> A'' + e(136 -137) = 64.35434 eV 2 --> 2 A' + e(138 -139) = 64.40260 eV 2 --> A' + e(138 -139) = 64.40260 eV 2 --> A'' + e(140 -140) = 64.95404 eV 1 --> A'' + e(141 -141) = 65.02606 eV 1 --> A' + e(142 -143) = 66.96401 eV 2 --> 2 A'' + e(144 -145) = 68.08214 eV 2 --> A' + e(144 -145) = 68.08214 eV 2 --> A'' + e(146 -147) = 68.20078 eV 2 --> A' + e(146 -147) = 68.20078 eV 2 --> A'' + e(148 -148) = 68.47712 eV 1 --> A' + e(149 -150) = 68.89546 eV 2 --> A' + e(149 -150) = 68.89546 eV 2 --> A'' + e(151 -152) = 69.04116 eV 2 --> A' + e(151 -152) = 69.04116 eV 2 --> A'' + e(153 -153) = 69.30736 eV 1 --> A'' + e(154 -154) = 69.43487 eV 1 --> A'' + e(155 -156) = 69.93010 eV 2 --> A' + e(155 -156) = 69.93010 eV 2 --> A'' + e(157 -157) = 70.28046 eV 1 --> A' + e(158 -159) = 70.92156 eV 2 --> A' + e(158 -159) = 70.92156 eV 2 --> A'' + e(160 -160) = 71.36035 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.06667, 0.50000, 0.06667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.75007 eV 2 --> 2 A' + e( 3 - 3) = -4.72057 eV 1 --> A' + e( 4 - 5) = -3.56787 eV 2 --> A' + e( 4 - 5) = -3.56787 eV 2 --> A'' + e( 6 - 6) = -2.47225 eV 1 --> A' + e( 7 - 8) = 0.58739 eV 2 --> A' + e( 7 - 8) = 0.58739 eV 2 --> A'' + e( 9 - 10) = 1.95653 eV 2 --> A' + e( 9 - 10) = 1.95653 eV 2 --> A'' + e( 11 - 11) = 3.67526 eV 1 --> A' + e( 12 - 13) = 4.63034 eV 2 --> A' + e( 12 - 13) = 4.63034 eV 2 --> A'' + e( 14 - 15) = 4.68528 eV 2 --> A' + e( 14 - 15) = 4.68528 eV 2 --> A'' + e( 16 - 16) = 4.87917 eV 1 --> A' + e( 17 - 17) = 5.79354 eV 1 --> A' + e( 18 - 19) = 5.81788 eV 2 --> A' + e( 18 - 19) = 5.81788 eV 2 --> A'' + e( 20 - 21) = 5.91771 eV 2 --> A' + e( 20 - 21) = 5.91771 eV 2 --> A'' + e( 22 - 22) = 6.81132 eV 1 --> A' + e( 23 - 24) = 8.14165 eV 2 --> 2 A' + e( 25 - 26) = 9.31297 eV 2 --> 2 A'' + e( 27 - 28) = 9.59338 eV 2 --> 2 A' + e( 29 - 29) = 9.67080 eV 1 --> A'' + e( 30 - 31) = 10.00823 eV 2 --> A' + e( 30 - 31) = 10.00823 eV 2 --> A'' + e( 32 - 32) = 11.07154 eV 1 --> A'' + e( 33 - 34) = 18.21128 eV 2 --> 2 A' + e( 35 - 35) = 20.74035 eV 1 --> A' + e( 36 - 37) = 21.84037 eV 2 --> A' + e( 36 - 37) = 21.84037 eV 2 --> A'' + e( 38 - 38) = 21.86225 eV 1 --> A' + e( 39 - 39) = 22.40156 eV 1 --> A'' + e( 40 - 41) = 22.84776 eV 2 --> A' + e( 40 - 41) = 22.84776 eV 2 --> A'' + e( 42 - 43) = 23.29568 eV 2 --> A' + e( 42 - 43) = 23.29568 eV 2 --> A'' + e( 44 - 45) = 23.92875 eV 2 --> 2 A' + e( 46 - 47) = 24.20397 eV 2 --> A' + e( 46 - 47) = 24.20397 eV 2 --> A'' + e( 48 - 48) = 24.53490 eV 1 --> A' + e( 49 - 49) = 24.57338 eV 1 --> A'' + e( 50 - 51) = 24.88554 eV 2 --> 2 A' + e( 52 - 53) = 24.90734 eV 2 --> 2 A'' + e( 54 - 55) = 26.01217 eV 2 --> A' + e( 54 - 55) = 26.01217 eV 2 --> A'' + e( 56 - 57) = 26.30102 eV 2 --> A' + e( 56 - 57) = 26.30102 eV 2 --> A'' + e( 58 - 59) = 26.30154 eV 2 --> A' + e( 58 - 59) = 26.30154 eV 2 --> A'' + e( 60 - 61) = 26.68251 eV 2 --> A' + e( 60 - 61) = 26.68251 eV 2 --> A'' + e( 62 - 62) = 27.05273 eV 1 --> A' + e( 63 - 63) = 27.10690 eV 1 --> A' + e( 64 - 64) = 27.69855 eV 1 --> A' + e( 65 - 65) = 31.47321 eV 1 --> A' + e( 66 - 67) = 33.26259 eV 2 --> A' + e( 66 - 67) = 33.26259 eV 2 --> A'' + e( 68 - 69) = 33.50256 eV 2 --> A' + e( 68 - 69) = 33.50256 eV 2 --> A'' + e( 70 - 71) = 33.71708 eV 2 --> 2 A' + e( 72 - 72) = 33.73963 eV 1 --> A'' + e( 73 - 73) = 34.12715 eV 1 --> A' + e( 74 - 75) = 34.71867 eV 2 --> A' + e( 74 - 75) = 34.71867 eV 2 --> A'' + e( 76 - 76) = 35.25951 eV 1 --> A'' + e( 77 - 78) = 35.50085 eV 2 --> 2 A' + e( 79 - 80) = 35.78968 eV 2 --> A' + e( 79 - 80) = 35.78968 eV 2 --> A'' + e( 81 - 81) = 37.68388 eV 1 --> A' + e( 82 - 82) = 38.38506 eV 1 --> A' + e( 83 - 84) = 38.53213 eV 2 --> A' + e( 83 - 84) = 38.53213 eV 2 --> A'' + e( 85 - 86) = 42.29066 eV 2 --> 2 A'' + e( 87 - 88) = 42.56515 eV 2 --> A' + e( 87 - 88) = 42.56515 eV 2 --> A'' + e( 89 - 90) = 44.86416 eV 2 --> 2 A' + e( 91 - 92) = 44.99711 eV 2 --> A' + e( 91 - 92) = 44.99711 eV 2 --> A'' + e( 93 - 94) = 46.71419 eV 2 --> A' + e( 93 - 94) = 46.71419 eV 2 --> A'' + e( 95 - 95) = 46.71679 eV 1 --> A' + e( 96 - 96) = 46.74027 eV 1 --> A' + e( 97 - 98) = 47.35442 eV 2 --> 2 A'' + e( 99 - 99) = 47.71596 eV 1 --> A' + e(100 -101) = 49.51325 eV 2 --> A' + e(100 -101) = 49.51325 eV 2 --> A'' + e(102 -103) = 50.59483 eV 2 --> 2 A' + e(104 -104) = 51.06982 eV 1 --> A' + e(105 -105) = 53.73358 eV 1 --> A' + e(106 -107) = 54.15081 eV 2 --> 2 A'' + e(108 -109) = 54.59531 eV 2 --> A' + e(108 -109) = 54.59531 eV 2 --> A'' + e(110 -111) = 54.75133 eV 2 --> 2 A' + e(112 -113) = 54.92333 eV 2 --> A' + e(112 -113) = 54.92333 eV 2 --> A'' + e(114 -114) = 54.94385 eV 1 --> A'' + e(115 -116) = 55.66378 eV 2 --> A' + e(115 -116) = 55.66378 eV 2 --> A'' + e(117 -117) = 55.89680 eV 1 --> A' + e(118 -119) = 56.57945 eV 2 --> A' + e(118 -119) = 56.57945 eV 2 --> A'' + e(120 -120) = 56.75730 eV 1 --> A'' + e(121 -121) = 57.00657 eV 1 --> A' + e(122 -122) = 57.10564 eV 1 --> A' + e(123 -124) = 57.15479 eV 2 --> A' + e(123 -124) = 57.15479 eV 2 --> A'' + e(125 -126) = 58.64570 eV 2 --> A' + e(125 -126) = 58.64570 eV 2 --> A'' + e(127 -128) = 59.13336 eV 2 --> 2 A' + e(129 -130) = 59.34872 eV 2 --> A' + e(129 -130) = 59.34872 eV 2 --> A'' + e(131 -131) = 61.75556 eV 1 --> A'' + e(132 -133) = 61.99646 eV 2 --> A' + e(132 -133) = 61.99646 eV 2 --> A'' + e(134 -135) = 63.08852 eV 2 --> A' + e(134 -135) = 63.08852 eV 2 --> A'' + e(136 -137) = 64.33827 eV 2 --> 2 A' + e(138 -139) = 64.44883 eV 2 --> A' + e(138 -139) = 64.44883 eV 2 --> A'' + e(140 -140) = 65.01274 eV 1 --> A'' + e(141 -141) = 65.25134 eV 1 --> A' + e(142 -143) = 66.91390 eV 2 --> 2 A'' + e(144 -145) = 68.15884 eV 2 --> A' + e(144 -145) = 68.15884 eV 2 --> A'' + e(146 -147) = 68.16923 eV 2 --> A' + e(146 -147) = 68.16923 eV 2 --> A'' + e(148 -148) = 68.57495 eV 1 --> A' + e(149 -150) = 68.93343 eV 2 --> A' + e(149 -150) = 68.93343 eV 2 --> A'' + e(151 -152) = 69.11133 eV 2 --> A' + e(151 -152) = 69.11133 eV 2 --> A'' + e(153 -153) = 69.27996 eV 1 --> A'' + e(154 -154) = 69.34167 eV 1 --> A'' + e(155 -156) = 69.84708 eV 2 --> A' + e(155 -156) = 69.84708 eV 2 --> A'' + e(157 -157) = 70.24378 eV 1 --> A' + e(158 -159) = 70.88050 eV 2 --> A' + e(158 -159) = 70.88050 eV 2 --> A'' + e(160 -160) = 71.25570 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.06250, 0.50000, 0.06250 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.75982 eV 2 --> 2 A' + e( 3 - 3) = -4.65697 eV 1 --> A' + e( 4 - 5) = -3.57738 eV 2 --> A' + e( 4 - 5) = -3.57738 eV 2 --> A'' + e( 6 - 6) = -2.54762 eV 1 --> A' + e( 7 - 8) = 0.63856 eV 2 --> A' + e( 7 - 8) = 0.63856 eV 2 --> A'' + e( 9 - 10) = 1.93792 eV 2 --> A' + e( 9 - 10) = 1.93792 eV 2 --> A'' + e( 11 - 11) = 3.73374 eV 1 --> A' + e( 12 - 13) = 4.63378 eV 2 --> A' + e( 12 - 13) = 4.63378 eV 2 --> A'' + e( 14 - 15) = 4.68391 eV 2 --> A' + e( 14 - 15) = 4.68391 eV 2 --> A'' + e( 16 - 16) = 4.92918 eV 1 --> A' + e( 17 - 17) = 5.71994 eV 1 --> A' + e( 18 - 19) = 5.81192 eV 2 --> A' + e( 18 - 19) = 5.81192 eV 2 --> A'' + e( 20 - 21) = 5.85745 eV 2 --> A' + e( 20 - 21) = 5.85745 eV 2 --> A'' + e( 22 - 22) = 6.74245 eV 1 --> A' + e( 23 - 24) = 8.20808 eV 2 --> 2 A' + e( 25 - 26) = 9.30597 eV 2 --> 2 A'' + e( 27 - 28) = 9.57202 eV 2 --> 2 A' + e( 29 - 29) = 9.71405 eV 1 --> A'' + e( 30 - 31) = 10.05050 eV 2 --> A' + e( 30 - 31) = 10.05050 eV 2 --> A'' + e( 32 - 32) = 11.02890 eV 1 --> A'' + e( 33 - 34) = 18.17208 eV 2 --> 2 A' + e( 35 - 35) = 20.78103 eV 1 --> A' + e( 36 - 37) = 21.78547 eV 2 --> A' + e( 36 - 37) = 21.78547 eV 2 --> A'' + e( 38 - 38) = 21.83793 eV 1 --> A' + e( 39 - 39) = 22.46358 eV 1 --> A'' + e( 40 - 41) = 22.90908 eV 2 --> A' + e( 40 - 41) = 22.90908 eV 2 --> A'' + e( 42 - 43) = 23.34695 eV 2 --> A' + e( 42 - 43) = 23.34695 eV 2 --> A'' + e( 44 - 45) = 23.89930 eV 2 --> 2 A' + e( 46 - 47) = 24.22297 eV 2 --> A' + e( 46 - 47) = 24.22297 eV 2 --> A'' + e( 48 - 48) = 24.50068 eV 1 --> A'' + e( 49 - 49) = 24.61187 eV 1 --> A' + e( 50 - 51) = 24.90065 eV 2 --> 2 A' + e( 52 - 53) = 24.92062 eV 2 --> 2 A'' + e( 54 - 55) = 25.96521 eV 2 --> A' + e( 54 - 55) = 25.96521 eV 2 --> A'' + e( 56 - 57) = 26.25048 eV 2 --> A' + e( 56 - 57) = 26.25048 eV 2 --> A'' + e( 58 - 59) = 26.25790 eV 2 --> A' + e( 58 - 59) = 26.25790 eV 2 --> A'' + e( 60 - 61) = 26.75370 eV 2 --> A' + e( 60 - 61) = 26.75370 eV 2 --> A'' + e( 62 - 62) = 26.97950 eV 1 --> A' + e( 63 - 63) = 27.11524 eV 1 --> A' + e( 64 - 64) = 27.67189 eV 1 --> A' + e( 65 - 65) = 31.58202 eV 1 --> A' + e( 66 - 67) = 33.24125 eV 2 --> A' + e( 66 - 67) = 33.24125 eV 2 --> A'' + e( 68 - 69) = 33.58818 eV 2 --> A' + e( 68 - 69) = 33.58818 eV 2 --> A'' + e( 70 - 71) = 33.69965 eV 2 --> 2 A' + e( 72 - 72) = 33.76398 eV 1 --> A'' + e( 73 - 73) = 34.08232 eV 1 --> A' + e( 74 - 75) = 34.67801 eV 2 --> A' + e( 74 - 75) = 34.67801 eV 2 --> A'' + e( 76 - 76) = 35.19040 eV 1 --> A'' + e( 77 - 78) = 35.51001 eV 2 --> 2 A' + e( 79 - 80) = 35.73454 eV 2 --> A' + e( 79 - 80) = 35.73454 eV 2 --> A'' + e( 81 - 81) = 37.71901 eV 1 --> A' + e( 82 - 82) = 38.37900 eV 1 --> A' + e( 83 - 84) = 38.48519 eV 2 --> A' + e( 83 - 84) = 38.48519 eV 2 --> A'' + e( 85 - 86) = 42.36878 eV 2 --> 2 A'' + e( 87 - 88) = 42.64910 eV 2 --> A' + e( 87 - 88) = 42.64910 eV 2 --> A'' + e( 89 - 90) = 44.95233 eV 2 --> A' + e( 89 - 90) = 44.95233 eV 2 --> A'' + e( 91 - 92) = 44.97489 eV 2 --> 2 A' + e( 93 - 93) = 46.70715 eV 1 --> A' + e( 94 - 95) = 46.71343 eV 2 --> A' + e( 94 - 95) = 46.71343 eV 2 --> A'' + e( 96 - 96) = 46.75064 eV 1 --> A' + e( 97 - 98) = 47.22508 eV 2 --> 2 A'' + e( 99 - 99) = 47.81945 eV 1 --> A' + e(100 -101) = 49.50109 eV 2 --> A' + e(100 -101) = 49.50109 eV 2 --> A'' + e(102 -103) = 50.45693 eV 2 --> 2 A' + e(104 -104) = 50.97066 eV 1 --> A' + e(105 -105) = 53.78026 eV 1 --> A' + e(106 -107) = 54.19798 eV 2 --> 2 A'' + e(108 -109) = 54.62880 eV 2 --> A' + e(108 -109) = 54.62880 eV 2 --> A'' + e(110 -111) = 54.72592 eV 2 --> 2 A' + e(112 -112) = 54.99707 eV 1 --> A'' + e(113 -114) = 55.01750 eV 2 --> A' + e(113 -114) = 55.01750 eV 2 --> A'' + e(115 -116) = 55.71284 eV 2 --> A' + e(115 -116) = 55.71284 eV 2 --> A'' + e(117 -117) = 55.88855 eV 1 --> A' + e(118 -119) = 56.51199 eV 2 --> A' + e(118 -119) = 56.51199 eV 2 --> A'' + e(120 -120) = 56.69881 eV 1 --> A'' + e(121 -121) = 56.88464 eV 1 --> A' + e(122 -122) = 57.01718 eV 1 --> A' + e(123 -124) = 57.27906 eV 2 --> A' + e(123 -124) = 57.27906 eV 2 --> A'' + e(125 -126) = 58.54657 eV 2 --> A' + e(125 -126) = 58.54657 eV 2 --> A'' + e(127 -128) = 59.15487 eV 2 --> 2 A' + e(129 -130) = 59.36290 eV 2 --> A' + e(129 -130) = 59.36290 eV 2 --> A'' + e(131 -132) = 61.94270 eV 2 --> A' + e(131 -132) = 61.94270 eV 2 --> A'' + e(133 -133) = 61.97874 eV 1 --> A'' + e(134 -135) = 62.94463 eV 2 --> A' + e(134 -135) = 62.94463 eV 2 --> A'' + e(136 -137) = 64.32237 eV 2 --> 2 A' + e(138 -139) = 64.49276 eV 2 --> A' + e(138 -139) = 64.49276 eV 2 --> A'' + e(140 -140) = 65.06741 eV 1 --> A'' + e(141 -141) = 65.47611 eV 1 --> A' + e(142 -143) = 66.86615 eV 2 --> 2 A'' + e(144 -145) = 68.14410 eV 2 --> A' + e(144 -145) = 68.14410 eV 2 --> A'' + e(146 -147) = 68.23818 eV 2 --> A' + e(146 -147) = 68.23818 eV 2 --> A'' + e(148 -148) = 68.66966 eV 1 --> A' + e(149 -150) = 68.97076 eV 2 --> A' + e(149 -150) = 68.97076 eV 2 --> A'' + e(151 -152) = 69.17813 eV 2 --> A' + e(151 -152) = 69.17813 eV 2 --> A'' + e(153 -153) = 69.23966 eV 1 --> A'' + e(154 -154) = 69.25069 eV 1 --> A'' + e(155 -156) = 69.76338 eV 2 --> A' + e(155 -156) = 69.76338 eV 2 --> A'' + e(157 -157) = 70.20768 eV 1 --> A' + e(158 -159) = 70.84152 eV 2 --> A' + e(158 -159) = 70.84152 eV 2 --> A'' + e(160 -160) = 71.14346 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05833, 0.50000, 0.05833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.76859 eV 2 --> 2 A' + e( 3 - 3) = -4.59286 eV 1 --> A' + e( 4 - 5) = -3.58627 eV 2 --> A' + e( 4 - 5) = -3.58627 eV 2 --> A'' + e( 6 - 6) = -2.62281 eV 1 --> A' + e( 7 - 8) = 0.68982 eV 2 --> A' + e( 7 - 8) = 0.68982 eV 2 --> A'' + e( 9 - 10) = 1.91646 eV 2 --> A' + e( 9 - 10) = 1.91646 eV 2 --> A'' + e( 11 - 11) = 3.79274 eV 1 --> A' + e( 12 - 13) = 4.64092 eV 2 --> A' + e( 12 - 13) = 4.64092 eV 2 --> A'' + e( 14 - 15) = 4.68257 eV 2 --> A' + e( 14 - 15) = 4.68257 eV 2 --> A'' + e( 16 - 16) = 4.98001 eV 1 --> A' + e( 17 - 17) = 5.64678 eV 1 --> A' + e( 18 - 19) = 5.79777 eV 2 --> A' + e( 18 - 19) = 5.79777 eV 2 --> A'' + e( 20 - 21) = 5.80633 eV 2 --> A' + e( 20 - 21) = 5.80633 eV 2 --> A'' + e( 22 - 22) = 6.67404 eV 1 --> A' + e( 23 - 24) = 8.27393 eV 2 --> 2 A' + e( 25 - 26) = 9.30072 eV 2 --> 2 A'' + e( 27 - 28) = 9.55216 eV 2 --> 2 A' + e( 29 - 29) = 9.75742 eV 1 --> A'' + e( 30 - 31) = 10.09054 eV 2 --> A' + e( 30 - 31) = 10.09054 eV 2 --> A'' + e( 32 - 32) = 10.98609 eV 1 --> A'' + e( 33 - 34) = 18.13569 eV 2 --> 2 A' + e( 35 - 35) = 20.82163 eV 1 --> A' + e( 36 - 37) = 21.73355 eV 2 --> A' + e( 36 - 37) = 21.73355 eV 2 --> A'' + e( 38 - 38) = 21.81257 eV 1 --> A' + e( 39 - 39) = 22.52605 eV 1 --> A'' + e( 40 - 41) = 22.96848 eV 2 --> A' + e( 40 - 41) = 22.96848 eV 2 --> A'' + e( 42 - 43) = 23.39844 eV 2 --> A' + e( 42 - 43) = 23.39844 eV 2 --> A'' + e( 44 - 45) = 23.87237 eV 2 --> 2 A' + e( 46 - 47) = 24.23946 eV 2 --> A' + e( 46 - 47) = 24.23946 eV 2 --> A'' + e( 48 - 48) = 24.42820 eV 1 --> A'' + e( 49 - 49) = 24.68916 eV 1 --> A' + e( 50 - 51) = 24.91829 eV 2 --> 2 A' + e( 52 - 53) = 24.93556 eV 2 --> 2 A'' + e( 54 - 55) = 25.92098 eV 2 --> A' + e( 54 - 55) = 25.92098 eV 2 --> A'' + e( 56 - 57) = 26.20121 eV 2 --> A' + e( 56 - 57) = 26.20121 eV 2 --> A'' + e( 58 - 59) = 26.21491 eV 2 --> A' + e( 58 - 59) = 26.21491 eV 2 --> A'' + e( 60 - 61) = 26.82179 eV 2 --> A' + e( 60 - 61) = 26.82179 eV 2 --> A'' + e( 62 - 62) = 26.90482 eV 1 --> A' + e( 63 - 63) = 27.12435 eV 1 --> A' + e( 64 - 64) = 27.64561 eV 1 --> A' + e( 65 - 65) = 31.69076 eV 1 --> A' + e( 66 - 67) = 33.22121 eV 2 --> A' + e( 66 - 67) = 33.22121 eV 2 --> A'' + e( 68 - 69) = 33.67326 eV 2 --> A' + e( 68 - 69) = 33.67326 eV 2 --> A'' + e( 70 - 71) = 33.68413 eV 2 --> 2 A' + e( 72 - 72) = 33.78991 eV 1 --> A'' + e( 73 - 73) = 34.03480 eV 1 --> A' + e( 74 - 75) = 34.63816 eV 2 --> A' + e( 74 - 75) = 34.63816 eV 2 --> A'' + e( 76 - 76) = 35.12257 eV 1 --> A'' + e( 77 - 78) = 35.52054 eV 2 --> 2 A' + e( 79 - 80) = 35.67835 eV 2 --> A' + e( 79 - 80) = 35.67835 eV 2 --> A'' + e( 81 - 81) = 37.75362 eV 1 --> A' + e( 82 - 82) = 38.37184 eV 1 --> A' + e( 83 - 84) = 38.44162 eV 2 --> A' + e( 83 - 84) = 38.44162 eV 2 --> A'' + e( 85 - 86) = 42.44629 eV 2 --> 2 A'' + e( 87 - 88) = 42.73358 eV 2 --> A' + e( 87 - 88) = 42.73358 eV 2 --> A'' + e( 89 - 90) = 44.90363 eV 2 --> A' + e( 89 - 90) = 44.90363 eV 2 --> A'' + e( 91 - 92) = 45.08588 eV 2 --> 2 A' + e( 93 - 93) = 46.69879 eV 1 --> A' + e( 94 - 95) = 46.71264 eV 2 --> A' + e( 94 - 95) = 46.71264 eV 2 --> A'' + e( 96 - 96) = 46.75822 eV 1 --> A' + e( 97 - 98) = 47.10043 eV 2 --> 2 A'' + e( 99 - 99) = 47.92356 eV 1 --> A' + e(100 -101) = 49.48979 eV 2 --> A' + e(100 -101) = 49.48979 eV 2 --> A'' + e(102 -103) = 50.32290 eV 2 --> 2 A' + e(104 -104) = 50.87090 eV 1 --> A' + e(105 -105) = 53.83301 eV 1 --> A' + e(106 -107) = 54.24416 eV 2 --> 2 A'' + e(108 -109) = 54.66332 eV 2 --> A' + e(108 -109) = 54.66332 eV 2 --> A'' + e(110 -111) = 54.70720 eV 2 --> 2 A' + e(112 -112) = 55.05059 eV 1 --> A'' + e(113 -114) = 55.11501 eV 2 --> A' + e(113 -114) = 55.11501 eV 2 --> A'' + e(115 -116) = 55.75939 eV 2 --> A' + e(115 -116) = 55.75939 eV 2 --> A'' + e(117 -117) = 55.88277 eV 1 --> A' + e(118 -119) = 56.44577 eV 2 --> A' + e(118 -119) = 56.44577 eV 2 --> A'' + e(120 -120) = 56.64033 eV 1 --> A'' + e(121 -121) = 56.76193 eV 1 --> A' + e(122 -122) = 56.93193 eV 1 --> A' + e(123 -124) = 57.40376 eV 2 --> A' + e(123 -124) = 57.40376 eV 2 --> A'' + e(125 -126) = 58.43965 eV 2 --> A' + e(125 -126) = 58.43965 eV 2 --> A'' + e(127 -128) = 59.17744 eV 2 --> 2 A' + e(129 -130) = 59.37911 eV 2 --> A' + e(129 -130) = 59.37911 eV 2 --> A'' + e(131 -132) = 61.89137 eV 2 --> A' + e(131 -132) = 61.89137 eV 2 --> A'' + e(133 -133) = 62.19990 eV 1 --> A'' + e(134 -135) = 62.80397 eV 2 --> A' + e(134 -135) = 62.80397 eV 2 --> A'' + e(136 -137) = 64.30875 eV 2 --> 2 A' + e(138 -139) = 64.53366 eV 2 --> A' + e(138 -139) = 64.53366 eV 2 --> A'' + e(140 -140) = 65.11745 eV 1 --> A'' + e(141 -141) = 65.70026 eV 1 --> A' + e(142 -143) = 66.82109 eV 2 --> 2 A'' + e(144 -145) = 68.12541 eV 2 --> A' + e(144 -145) = 68.12541 eV 2 --> A'' + e(146 -147) = 68.31967 eV 2 --> A' + e(146 -147) = 68.31967 eV 2 --> A'' + e(148 -148) = 68.76097 eV 1 --> A' + e(149 -150) = 69.00730 eV 2 --> A' + e(149 -150) = 69.00730 eV 2 --> A'' + e(151 -151) = 69.16211 eV 1 --> A'' + e(152 -152) = 69.18785 eV 1 --> A'' + e(153 -154) = 69.24050 eV 2 --> A' + e(153 -154) = 69.24050 eV 2 --> A'' + e(155 -156) = 69.67918 eV 2 --> A' + e(155 -156) = 69.67918 eV 2 --> A'' + e(157 -157) = 70.17208 eV 1 --> A' + e(158 -159) = 70.80482 eV 2 --> A' + e(158 -159) = 70.80482 eV 2 --> A'' + e(160 -160) = 71.02373 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05417, 0.50000, 0.05417 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.77698 eV 2 --> 2 A' + e( 3 - 3) = -4.52826 eV 1 --> A' + e( 4 - 5) = -3.59439 eV 2 --> A' + e( 4 - 5) = -3.59439 eV 2 --> A'' + e( 6 - 6) = -2.69779 eV 1 --> A' + e( 7 - 8) = 0.74115 eV 2 --> A' + e( 7 - 8) = 0.74115 eV 2 --> A'' + e( 9 - 10) = 1.89226 eV 2 --> A' + e( 9 - 10) = 1.89226 eV 2 --> A'' + e( 11 - 11) = 3.85225 eV 1 --> A' + e( 12 - 13) = 4.65166 eV 2 --> A' + e( 12 - 13) = 4.65166 eV 2 --> A'' + e( 14 - 15) = 4.68173 eV 2 --> A' + e( 14 - 15) = 4.68173 eV 2 --> A'' + e( 16 - 16) = 5.03163 eV 1 --> A' + e( 17 - 17) = 5.57409 eV 1 --> A' + e( 18 - 19) = 5.73870 eV 2 --> A' + e( 18 - 19) = 5.73870 eV 2 --> A'' + e( 20 - 21) = 5.80156 eV 2 --> A' + e( 20 - 21) = 5.80156 eV 2 --> A'' + e( 22 - 22) = 6.60608 eV 1 --> A' + e( 23 - 24) = 8.33703 eV 2 --> 2 A' + e( 25 - 26) = 9.29565 eV 2 --> 2 A'' + e( 27 - 28) = 9.52994 eV 2 --> 2 A' + e( 29 - 29) = 9.80092 eV 1 --> A'' + e( 30 - 31) = 10.12852 eV 2 --> A' + e( 30 - 31) = 10.12852 eV 2 --> A'' + e( 32 - 32) = 10.94311 eV 1 --> A'' + e( 33 - 34) = 18.10067 eV 2 --> 2 A' + e( 35 - 35) = 20.86213 eV 1 --> A' + e( 36 - 37) = 21.68576 eV 2 --> A' + e( 36 - 37) = 21.68576 eV 2 --> A'' + e( 38 - 38) = 21.78618 eV 1 --> A' + e( 39 - 39) = 22.58896 eV 1 --> A'' + e( 40 - 41) = 23.02619 eV 2 --> A' + e( 40 - 41) = 23.02619 eV 2 --> A'' + e( 42 - 43) = 23.45005 eV 2 --> A' + e( 42 - 43) = 23.45005 eV 2 --> A'' + e( 44 - 45) = 23.84708 eV 2 --> 2 A' + e( 46 - 47) = 24.25309 eV 2 --> A' + e( 46 - 47) = 24.25309 eV 2 --> A'' + e( 48 - 48) = 24.35595 eV 1 --> A'' + e( 49 - 49) = 24.76676 eV 1 --> A' + e( 50 - 51) = 24.93349 eV 2 --> 2 A' + e( 52 - 53) = 24.94848 eV 2 --> 2 A'' + e( 54 - 55) = 25.87985 eV 2 --> A' + e( 54 - 55) = 25.87985 eV 2 --> A'' + e( 56 - 57) = 26.15510 eV 2 --> A' + e( 56 - 57) = 26.15510 eV 2 --> A'' + e( 58 - 59) = 26.17265 eV 2 --> A' + e( 58 - 59) = 26.17265 eV 2 --> A'' + e( 60 - 60) = 26.82892 eV 1 --> A' + e( 61 - 62) = 26.88697 eV 2 --> A' + e( 61 - 62) = 26.88697 eV 2 --> A'' + e( 63 - 63) = 27.13423 eV 1 --> A' + e( 64 - 64) = 27.61972 eV 1 --> A' + e( 65 - 65) = 31.79914 eV 1 --> A' + e( 66 - 67) = 33.20461 eV 2 --> A' + e( 66 - 67) = 33.20461 eV 2 --> A'' + e( 68 - 69) = 33.66927 eV 2 --> 2 A' + e( 70 - 71) = 33.75773 eV 2 --> A' + e( 70 - 71) = 33.75773 eV 2 --> A'' + e( 72 - 72) = 33.81743 eV 1 --> A'' + e( 73 - 73) = 33.98457 eV 1 --> A' + e( 74 - 75) = 34.59986 eV 2 --> A' + e( 74 - 75) = 34.59986 eV 2 --> A'' + e( 76 - 76) = 35.05606 eV 1 --> A'' + e( 77 - 78) = 35.52935 eV 2 --> 2 A' + e( 79 - 80) = 35.62109 eV 2 --> A' + e( 79 - 80) = 35.62109 eV 2 --> A'' + e( 81 - 81) = 37.78768 eV 1 --> A' + e( 82 - 82) = 38.36358 eV 1 --> A' + e( 83 - 84) = 38.40484 eV 2 --> A' + e( 83 - 84) = 38.40484 eV 2 --> A'' + e( 85 - 86) = 42.52261 eV 2 --> 2 A'' + e( 87 - 88) = 42.81854 eV 2 --> A' + e( 87 - 88) = 42.81854 eV 2 --> A'' + e( 89 - 90) = 44.85121 eV 2 --> A' + e( 89 - 90) = 44.85121 eV 2 --> A'' + e( 91 - 92) = 45.19350 eV 2 --> 2 A' + e( 93 - 93) = 46.69169 eV 1 --> A' + e( 94 - 95) = 46.71228 eV 2 --> A' + e( 94 - 95) = 46.71228 eV 2 --> A'' + e( 96 - 96) = 46.76325 eV 1 --> A' + e( 97 - 98) = 46.97987 eV 2 --> 2 A'' + e( 99 - 99) = 48.02822 eV 1 --> A' + e(100 -101) = 49.47967 eV 2 --> A' + e(100 -101) = 49.47967 eV 2 --> A'' + e(102 -103) = 50.19131 eV 2 --> 2 A' + e(104 -104) = 50.77051 eV 1 --> A' + e(105 -105) = 53.89162 eV 1 --> A' + e(106 -107) = 54.28632 eV 2 --> 2 A'' + e(108 -109) = 54.68643 eV 2 --> 2 A' + e(110 -111) = 54.69921 eV 2 --> A' + e(110 -111) = 54.69921 eV 2 --> A'' + e(112 -112) = 55.10440 eV 1 --> A'' + e(113 -114) = 55.21569 eV 2 --> A' + e(113 -114) = 55.21569 eV 2 --> A'' + e(115 -116) = 55.80407 eV 2 --> A' + e(115 -116) = 55.80407 eV 2 --> A'' + e(117 -117) = 55.87952 eV 1 --> A' + e(118 -119) = 56.38166 eV 2 --> A' + e(118 -119) = 56.38166 eV 2 --> A'' + e(120 -120) = 56.58190 eV 1 --> A'' + e(121 -121) = 56.63863 eV 1 --> A' + e(122 -122) = 56.84992 eV 1 --> A' + e(123 -124) = 57.52869 eV 2 --> A' + e(123 -124) = 57.52869 eV 2 --> A'' + e(125 -126) = 58.32753 eV 2 --> A' + e(125 -126) = 58.32753 eV 2 --> A'' + e(127 -128) = 59.19671 eV 2 --> 2 A' + e(129 -130) = 59.39446 eV 2 --> A' + e(129 -130) = 59.39446 eV 2 --> A'' + e(131 -132) = 61.84259 eV 2 --> A' + e(131 -132) = 61.84259 eV 2 --> A'' + e(133 -133) = 62.41873 eV 1 --> A'' + e(134 -135) = 62.66719 eV 2 --> A' + e(134 -135) = 62.66719 eV 2 --> A'' + e(136 -137) = 64.29573 eV 2 --> 2 A' + e(138 -139) = 64.57201 eV 2 --> A' + e(138 -139) = 64.57201 eV 2 --> A'' + e(140 -140) = 65.16215 eV 1 --> A'' + e(141 -141) = 65.92369 eV 1 --> A' + e(142 -143) = 66.77853 eV 2 --> 2 A'' + e(144 -145) = 68.11370 eV 2 --> A' + e(144 -145) = 68.11370 eV 2 --> A'' + e(146 -147) = 68.40276 eV 2 --> A' + e(146 -147) = 68.40276 eV 2 --> A'' + e(148 -148) = 68.84865 eV 1 --> A' + e(149 -150) = 69.04287 eV 2 --> A' + e(149 -150) = 69.04287 eV 2 --> A'' + e(151 -151) = 69.07616 eV 1 --> A'' + e(152 -152) = 69.12620 eV 1 --> A'' + e(153 -154) = 69.30011 eV 2 --> A' + e(153 -154) = 69.30011 eV 2 --> A'' + e(155 -156) = 69.59503 eV 2 --> A' + e(155 -156) = 69.59503 eV 2 --> A'' + e(157 -157) = 70.13688 eV 1 --> A' + e(158 -159) = 70.77063 eV 2 --> A' + e(158 -159) = 70.77063 eV 2 --> A'' + e(160 -160) = 70.89667 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05000, 0.50000, 0.05000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.78474 eV 2 --> 2 A' + e( 3 - 3) = -4.46316 eV 1 --> A' + e( 4 - 5) = -3.60206 eV 2 --> A' + e( 4 - 5) = -3.60206 eV 2 --> A'' + e( 6 - 6) = -2.77256 eV 1 --> A' + e( 7 - 8) = 0.79250 eV 2 --> A' + e( 7 - 8) = 0.79250 eV 2 --> A'' + e( 9 - 10) = 1.86544 eV 2 --> A' + e( 9 - 10) = 1.86544 eV 2 --> A'' + e( 11 - 11) = 3.91228 eV 1 --> A' + e( 12 - 13) = 4.66586 eV 2 --> A' + e( 12 - 13) = 4.66586 eV 2 --> A'' + e( 14 - 15) = 4.68050 eV 2 --> A' + e( 14 - 15) = 4.68050 eV 2 --> A'' + e( 16 - 16) = 5.08403 eV 1 --> A' + e( 17 - 17) = 5.50185 eV 1 --> A' + e( 18 - 19) = 5.68030 eV 2 --> A' + e( 18 - 19) = 5.68030 eV 2 --> A'' + e( 20 - 21) = 5.79673 eV 2 --> A' + e( 20 - 21) = 5.79673 eV 2 --> A'' + e( 22 - 22) = 6.53859 eV 1 --> A' + e( 23 - 24) = 8.39812 eV 2 --> 2 A' + e( 25 - 26) = 9.29095 eV 2 --> 2 A'' + e( 27 - 28) = 9.50707 eV 2 --> 2 A' + e( 29 - 29) = 9.84452 eV 1 --> A'' + e( 30 - 31) = 10.16382 eV 2 --> A' + e( 30 - 31) = 10.16382 eV 2 --> A'' + e( 32 - 32) = 10.89998 eV 1 --> A'' + e( 33 - 34) = 18.06778 eV 2 --> 2 A' + e( 35 - 35) = 20.90250 eV 1 --> A' + e( 36 - 37) = 21.64009 eV 2 --> A' + e( 36 - 37) = 21.64009 eV 2 --> A'' + e( 38 - 38) = 21.75882 eV 1 --> A' + e( 39 - 39) = 22.65230 eV 1 --> A'' + e( 40 - 41) = 23.08104 eV 2 --> A' + e( 40 - 41) = 23.08104 eV 2 --> A'' + e( 42 - 43) = 23.50170 eV 2 --> A' + e( 42 - 43) = 23.50170 eV 2 --> A'' + e( 44 - 45) = 23.82369 eV 2 --> 2 A' + e( 46 - 47) = 24.26354 eV 2 --> A' + e( 46 - 47) = 24.26354 eV 2 --> A'' + e( 48 - 48) = 24.28394 eV 1 --> A'' + e( 49 - 49) = 24.84468 eV 1 --> A' + e( 50 - 51) = 24.94767 eV 2 --> 2 A' + e( 52 - 53) = 24.96047 eV 2 --> 2 A'' + e( 54 - 55) = 25.84222 eV 2 --> A' + e( 54 - 55) = 25.84222 eV 2 --> A'' + e( 56 - 57) = 26.10905 eV 2 --> A' + e( 56 - 57) = 26.10905 eV 2 --> A'' + e( 58 - 59) = 26.13119 eV 2 --> A' + e( 58 - 59) = 26.13119 eV 2 --> A'' + e( 60 - 60) = 26.75200 eV 1 --> A' + e( 61 - 62) = 26.94814 eV 2 --> A' + e( 61 - 62) = 26.94814 eV 2 --> A'' + e( 63 - 63) = 27.14486 eV 1 --> A' + e( 64 - 64) = 27.59423 eV 1 --> A' + e( 65 - 65) = 31.90688 eV 1 --> A' + e( 66 - 67) = 33.18724 eV 2 --> A' + e( 66 - 67) = 33.18724 eV 2 --> A'' + e( 68 - 69) = 33.65545 eV 2 --> 2 A' + e( 70 - 71) = 33.84153 eV 2 --> A' + e( 70 - 71) = 33.84153 eV 2 --> A'' + e( 72 - 72) = 33.84652 eV 1 --> A'' + e( 73 - 73) = 33.93163 eV 1 --> A' + e( 74 - 75) = 34.56241 eV 2 --> A' + e( 74 - 75) = 34.56241 eV 2 --> A'' + e( 76 - 76) = 34.99086 eV 1 --> A'' + e( 77 - 78) = 35.53751 eV 2 --> 2 A' + e( 79 - 80) = 35.56276 eV 2 --> A' + e( 79 - 80) = 35.56276 eV 2 --> A'' + e( 81 - 81) = 37.82113 eV 1 --> A' + e( 82 - 82) = 38.35422 eV 1 --> A' + e( 83 - 84) = 38.36791 eV 2 --> A' + e( 83 - 84) = 38.36791 eV 2 --> A'' + e( 85 - 86) = 42.59743 eV 2 --> 2 A'' + e( 87 - 88) = 42.90390 eV 2 --> A' + e( 87 - 88) = 42.90390 eV 2 --> A'' + e( 89 - 90) = 44.79529 eV 2 --> A' + e( 89 - 90) = 44.79529 eV 2 --> A'' + e( 91 - 92) = 45.29881 eV 2 --> 2 A' + e( 93 - 93) = 46.68587 eV 1 --> A' + e( 94 - 95) = 46.71144 eV 2 --> A' + e( 94 - 95) = 46.71144 eV 2 --> A'' + e( 96 - 96) = 46.76596 eV 1 --> A' + e( 97 - 98) = 46.86404 eV 2 --> 2 A'' + e( 99 - 99) = 48.13339 eV 1 --> A' + e(100 -101) = 49.47006 eV 2 --> A' + e(100 -101) = 49.47006 eV 2 --> A'' + e(102 -103) = 50.06364 eV 2 --> 2 A' + e(104 -104) = 50.66952 eV 1 --> A' + e(105 -105) = 53.95585 eV 1 --> A' + e(106 -107) = 54.32573 eV 2 --> 2 A'' + e(108 -109) = 54.66735 eV 2 --> 2 A' + e(110 -111) = 54.73533 eV 2 --> A' + e(110 -111) = 54.73533 eV 2 --> A'' + e(112 -112) = 55.15848 eV 1 --> A'' + e(113 -114) = 55.31936 eV 2 --> A' + e(113 -114) = 55.31936 eV 2 --> A'' + e(115 -116) = 55.84527 eV 2 --> A' + e(115 -116) = 55.84527 eV 2 --> A'' + e(117 -117) = 55.87886 eV 1 --> A' + e(118 -119) = 56.31834 eV 2 --> A' + e(118 -119) = 56.31834 eV 2 --> A'' + e(120 -120) = 56.51492 eV 1 --> A' + e(121 -121) = 56.52351 eV 1 --> A'' + e(122 -122) = 56.77121 eV 1 --> A' + e(123 -124) = 57.65358 eV 2 --> A' + e(123 -124) = 57.65358 eV 2 --> A'' + e(125 -126) = 58.21178 eV 2 --> A' + e(125 -126) = 58.21178 eV 2 --> A'' + e(127 -128) = 59.21436 eV 2 --> 2 A' + e(129 -130) = 59.40701 eV 2 --> A' + e(129 -130) = 59.40701 eV 2 --> A'' + e(131 -132) = 61.79656 eV 2 --> A' + e(131 -132) = 61.79656 eV 2 --> A'' + e(133 -134) = 62.53502 eV 2 --> A' + e(133 -134) = 62.53502 eV 2 --> A'' + e(135 -135) = 62.63485 eV 1 --> A'' + e(136 -137) = 64.28370 eV 2 --> 2 A' + e(138 -139) = 64.60656 eV 2 --> A' + e(138 -139) = 64.60656 eV 2 --> A'' + e(140 -140) = 65.20065 eV 1 --> A'' + e(141 -141) = 66.14628 eV 1 --> A' + e(142 -143) = 66.73870 eV 2 --> 2 A'' + e(144 -145) = 68.10812 eV 2 --> A' + e(144 -145) = 68.10812 eV 2 --> A'' + e(146 -147) = 68.48685 eV 2 --> A' + e(146 -147) = 68.48685 eV 2 --> A'' + e(148 -148) = 68.93254 eV 1 --> A' + e(149 -149) = 68.99311 eV 1 --> A'' + e(150 -150) = 69.05666 eV 1 --> A'' + e(151 -152) = 69.07728 eV 2 --> A' + e(151 -152) = 69.07728 eV 2 --> A'' + e(153 -154) = 69.35368 eV 2 --> A' + e(153 -154) = 69.35368 eV 2 --> A'' + e(155 -156) = 69.51055 eV 2 --> A' + e(155 -156) = 69.51055 eV 2 --> A'' + e(157 -157) = 70.10199 eV 1 --> A' + e(158 -159) = 70.73926 eV 2 --> A' + e(158 -159) = 70.73926 eV 2 --> A'' + e(160 -160) = 70.76248 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.04583, 0.50000, 0.04583 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.79189 eV 2 --> 2 A' + e( 3 - 3) = -4.39757 eV 1 --> A' + e( 4 - 5) = -3.60911 eV 2 --> A' + e( 4 - 5) = -3.60911 eV 2 --> A'' + e( 6 - 6) = -2.84708 eV 1 --> A' + e( 7 - 8) = 0.84385 eV 2 --> A' + e( 7 - 8) = 0.84385 eV 2 --> A'' + e( 9 - 10) = 1.83614 eV 2 --> A' + e( 9 - 10) = 1.83614 eV 2 --> A'' + e( 11 - 11) = 3.97283 eV 1 --> A' + e( 12 - 13) = 4.67933 eV 2 --> A' + e( 12 - 13) = 4.67933 eV 2 --> A'' + e( 14 - 15) = 4.68339 eV 2 --> A' + e( 14 - 15) = 4.68339 eV 2 --> A'' + e( 16 - 16) = 5.13718 eV 1 --> A' + e( 17 - 17) = 5.43006 eV 1 --> A' + e( 18 - 19) = 5.62262 eV 2 --> A' + e( 18 - 19) = 5.62262 eV 2 --> A'' + e( 20 - 21) = 5.79227 eV 2 --> A' + e( 20 - 21) = 5.79227 eV 2 --> A'' + e( 22 - 22) = 6.47158 eV 1 --> A' + e( 23 - 24) = 8.45711 eV 2 --> 2 A' + e( 25 - 26) = 9.28661 eV 2 --> 2 A'' + e( 27 - 28) = 9.48360 eV 2 --> 2 A' + e( 29 - 29) = 9.88822 eV 1 --> A'' + e( 30 - 31) = 10.19663 eV 2 --> A' + e( 30 - 31) = 10.19663 eV 2 --> A'' + e( 32 - 32) = 10.85671 eV 1 --> A'' + e( 33 - 34) = 18.03711 eV 2 --> 2 A' + e( 35 - 35) = 20.94272 eV 1 --> A' + e( 36 - 37) = 21.59769 eV 2 --> A' + e( 36 - 37) = 21.59769 eV 2 --> A'' + e( 38 - 38) = 21.73052 eV 1 --> A' + e( 39 - 39) = 22.71607 eV 1 --> A'' + e( 40 - 41) = 23.13322 eV 2 --> A' + e( 40 - 41) = 23.13322 eV 2 --> A'' + e( 42 - 43) = 23.55330 eV 2 --> A' + e( 42 - 43) = 23.55330 eV 2 --> A'' + e( 44 - 45) = 23.80219 eV 2 --> 2 A' + e( 46 - 46) = 24.21219 eV 1 --> A'' + e( 47 - 48) = 24.27048 eV 2 --> A' + e( 47 - 48) = 24.27048 eV 2 --> A'' + e( 49 - 49) = 24.92289 eV 1 --> A' + e( 50 - 51) = 24.96079 eV 2 --> 2 A' + e( 52 - 53) = 24.97152 eV 2 --> 2 A'' + e( 54 - 55) = 25.80847 eV 2 --> A' + e( 54 - 55) = 25.80847 eV 2 --> A'' + e( 56 - 57) = 26.06499 eV 2 --> A' + e( 56 - 57) = 26.06499 eV 2 --> A'' + e( 58 - 59) = 26.09063 eV 2 --> A' + e( 58 - 59) = 26.09063 eV 2 --> A'' + e( 60 - 60) = 26.67424 eV 1 --> A' + e( 61 - 62) = 27.00550 eV 2 --> A' + e( 61 - 62) = 27.00550 eV 2 --> A'' + e( 63 - 63) = 27.15626 eV 1 --> A' + e( 64 - 64) = 27.56916 eV 1 --> A' + e( 65 - 65) = 32.01377 eV 1 --> A' + e( 66 - 67) = 33.17123 eV 2 --> A' + e( 66 - 67) = 33.17123 eV 2 --> A'' + e( 68 - 69) = 33.64268 eV 2 --> 2 A' + e( 70 - 70) = 33.87595 eV 1 --> A' + e( 71 - 71) = 33.87718 eV 1 --> A'' + e( 72 - 73) = 33.92461 eV 2 --> A' + e( 72 - 73) = 33.92461 eV 2 --> A'' + e( 74 - 75) = 34.52662 eV 2 --> A' + e( 74 - 75) = 34.52662 eV 2 --> A'' + e( 76 - 76) = 34.92698 eV 1 --> A'' + e( 77 - 78) = 35.50335 eV 2 --> A' + e( 77 - 78) = 35.50335 eV 2 --> A'' + e( 79 - 80) = 35.54502 eV 2 --> 2 A' + e( 81 - 81) = 37.85393 eV 1 --> A' + e( 82 - 83) = 38.33420 eV 2 --> A' + e( 82 - 83) = 38.33420 eV 2 --> A'' + e( 84 - 84) = 38.34376 eV 1 --> A' + e( 85 - 86) = 42.67031 eV 2 --> 2 A'' + e( 87 - 88) = 42.98959 eV 2 --> A' + e( 87 - 88) = 42.98959 eV 2 --> A'' + e( 89 - 90) = 44.73610 eV 2 --> A' + e( 89 - 90) = 44.73610 eV 2 --> A'' + e( 91 - 92) = 45.40125 eV 2 --> 2 A' + e( 93 - 93) = 46.68131 eV 1 --> A' + e( 94 - 95) = 46.71062 eV 2 --> A' + e( 94 - 95) = 46.71062 eV 2 --> A'' + e( 96 - 97) = 46.75341 eV 2 --> 2 A'' + e( 98 - 98) = 46.76660 eV 1 --> A' + e( 99 - 99) = 48.23903 eV 1 --> A' + e(100 -101) = 49.46127 eV 2 --> A' + e(100 -101) = 49.46127 eV 2 --> A'' + e(102 -103) = 49.94051 eV 2 --> 2 A' + e(104 -104) = 50.56790 eV 1 --> A' + e(105 -105) = 54.02545 eV 1 --> A' + e(106 -107) = 54.36232 eV 2 --> 2 A'' + e(108 -109) = 54.64992 eV 2 --> 2 A' + e(110 -111) = 54.77196 eV 2 --> A' + e(110 -111) = 54.77196 eV 2 --> A'' + e(112 -112) = 55.21284 eV 1 --> A'' + e(113 -114) = 55.42585 eV 2 --> A' + e(113 -114) = 55.42585 eV 2 --> A'' + e(115 -115) = 55.88085 eV 1 --> A' + e(116 -117) = 55.88363 eV 2 --> A' + e(116 -117) = 55.88363 eV 2 --> A'' + e(118 -119) = 56.25673 eV 2 --> A' + e(118 -119) = 56.25673 eV 2 --> A'' + e(120 -120) = 56.39100 eV 1 --> A' + e(121 -121) = 56.46518 eV 1 --> A'' + e(122 -122) = 56.69584 eV 1 --> A' + e(123 -124) = 57.77816 eV 2 --> A' + e(123 -124) = 57.77816 eV 2 --> A'' + e(125 -126) = 58.09339 eV 2 --> A' + e(125 -126) = 58.09339 eV 2 --> A'' + e(127 -128) = 59.23041 eV 2 --> 2 A' + e(129 -130) = 59.41537 eV 2 --> A' + e(129 -130) = 59.41537 eV 2 --> A'' + e(131 -132) = 61.75347 eV 2 --> A' + e(131 -132) = 61.75347 eV 2 --> A'' + e(133 -134) = 62.40821 eV 2 --> A' + e(133 -134) = 62.40821 eV 2 --> A'' + e(135 -135) = 62.84785 eV 1 --> A'' + e(136 -137) = 64.27267 eV 2 --> 2 A' + e(138 -139) = 64.63787 eV 2 --> A' + e(138 -139) = 64.63787 eV 2 --> A'' + e(140 -140) = 65.23202 eV 1 --> A'' + e(141 -141) = 66.36791 eV 1 --> A' + e(142 -143) = 66.70168 eV 2 --> 2 A'' + e(144 -145) = 68.10910 eV 2 --> A' + e(144 -145) = 68.10910 eV 2 --> A'' + e(146 -147) = 68.57127 eV 2 --> A' + e(146 -147) = 68.57127 eV 2 --> A'' + e(148 -148) = 68.91327 eV 1 --> A'' + e(149 -149) = 68.98135 eV 1 --> A'' + e(150 -150) = 69.01253 eV 1 --> A' + e(151 -152) = 69.11029 eV 2 --> A' + e(151 -152) = 69.11029 eV 2 --> A'' + e(153 -154) = 69.40287 eV 2 --> A' + e(153 -154) = 69.40287 eV 2 --> A'' + e(155 -156) = 69.42632 eV 2 --> A' + e(155 -156) = 69.42632 eV 2 --> A'' + e(157 -157) = 70.06730 eV 1 --> A' + e(158 -158) = 70.62139 eV 1 --> A' + e(159 -160) = 70.71108 eV 2 --> A' + e(159 -160) = 70.71108 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.04167, 0.50000, 0.04167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.79842 eV 2 --> 2 A' + e( 3 - 3) = -4.33149 eV 1 --> A' + e( 4 - 5) = -3.61556 eV 2 --> A' + e( 4 - 5) = -3.61556 eV 2 --> A'' + e( 6 - 6) = -2.92085 eV 1 --> A' + e( 7 - 8) = 0.89515 eV 2 --> A' + e( 7 - 8) = 0.89515 eV 2 --> A'' + e( 9 - 10) = 1.80451 eV 2 --> A' + e( 9 - 10) = 1.80451 eV 2 --> A'' + e( 11 - 11) = 4.03440 eV 1 --> A' + e( 12 - 13) = 4.67824 eV 2 --> A' + e( 12 - 13) = 4.67824 eV 2 --> A'' + e( 14 - 15) = 4.70410 eV 2 --> A' + e( 14 - 15) = 4.70410 eV 2 --> A'' + e( 16 - 16) = 5.19188 eV 1 --> A' + e( 17 - 17) = 5.35875 eV 1 --> A' + e( 18 - 19) = 5.56569 eV 2 --> A' + e( 18 - 19) = 5.56569 eV 2 --> A'' + e( 20 - 21) = 5.78820 eV 2 --> A' + e( 20 - 21) = 5.78820 eV 2 --> A'' + e( 22 - 22) = 6.40506 eV 1 --> A' + e( 23 - 24) = 8.51386 eV 2 --> 2 A' + e( 25 - 26) = 9.28265 eV 2 --> 2 A'' + e( 27 - 28) = 9.45956 eV 2 --> 2 A' + e( 29 - 29) = 9.93328 eV 1 --> A'' + e( 30 - 31) = 10.22687 eV 2 --> A' + e( 30 - 31) = 10.22687 eV 2 --> A'' + e( 32 - 32) = 10.81331 eV 1 --> A'' + e( 33 - 34) = 18.00877 eV 2 --> 2 A' + e( 35 - 35) = 20.98389 eV 1 --> A' + e( 36 - 37) = 21.55866 eV 2 --> A' + e( 36 - 37) = 21.55866 eV 2 --> A'' + e( 38 - 38) = 21.70132 eV 1 --> A' + e( 39 - 39) = 22.78026 eV 1 --> A'' + e( 40 - 41) = 23.18246 eV 2 --> A' + e( 40 - 41) = 23.18246 eV 2 --> A'' + e( 42 - 43) = 23.60474 eV 2 --> A' + e( 42 - 43) = 23.60474 eV 2 --> A'' + e( 44 - 45) = 23.78259 eV 2 --> 2 A' + e( 46 - 46) = 24.14294 eV 1 --> A'' + e( 47 - 48) = 24.27360 eV 2 --> A' + e( 47 - 48) = 24.27360 eV 2 --> A'' + e( 49 - 50) = 24.97284 eV 2 --> 2 A' + e( 51 - 52) = 24.98162 eV 2 --> 2 A'' + e( 53 - 53) = 25.00138 eV 1 --> A' + e( 54 - 55) = 25.77895 eV 2 --> A' + e( 54 - 55) = 25.77895 eV 2 --> A'' + e( 56 - 57) = 26.02320 eV 2 --> A' + e( 56 - 57) = 26.02320 eV 2 --> A'' + e( 58 - 59) = 26.05108 eV 2 --> A' + e( 58 - 59) = 26.05108 eV 2 --> A'' + e( 60 - 60) = 26.59911 eV 1 --> A' + e( 61 - 62) = 27.05881 eV 2 --> A' + e( 61 - 62) = 27.05881 eV 2 --> A'' + e( 63 - 63) = 27.16840 eV 1 --> A' + e( 64 - 64) = 27.54648 eV 1 --> A' + e( 65 - 65) = 32.12082 eV 1 --> A' + e( 66 - 67) = 33.15657 eV 2 --> A' + e( 66 - 67) = 33.15657 eV 2 --> A'' + e( 68 - 69) = 33.63098 eV 2 --> 2 A' + e( 70 - 70) = 33.81754 eV 1 --> A' + e( 71 - 71) = 33.90939 eV 1 --> A'' + e( 72 - 73) = 34.00691 eV 2 --> A' + e( 72 - 73) = 34.00691 eV 2 --> A'' + e( 74 - 75) = 34.49278 eV 2 --> A' + e( 74 - 75) = 34.49278 eV 2 --> A'' + e( 76 - 76) = 34.86463 eV 1 --> A'' + e( 77 - 78) = 35.44285 eV 2 --> A' + e( 77 - 78) = 35.44285 eV 2 --> A'' + e( 79 - 80) = 35.55189 eV 2 --> 2 A' + e( 81 - 81) = 37.88604 eV 1 --> A' + e( 82 - 83) = 38.30366 eV 2 --> A' + e( 82 - 83) = 38.30366 eV 2 --> A'' + e( 84 - 84) = 38.33786 eV 1 --> A' + e( 85 - 86) = 42.74070 eV 2 --> 2 A'' + e( 87 - 88) = 43.07554 eV 2 --> A' + e( 87 - 88) = 43.07554 eV 2 --> A'' + e( 89 - 90) = 44.67385 eV 2 --> A' + e( 89 - 90) = 44.67385 eV 2 --> A'' + e( 91 - 92) = 45.50017 eV 2 --> 2 A' + e( 93 - 94) = 46.64853 eV 2 --> 2 A'' + e( 95 - 95) = 46.67874 eV 1 --> A' + e( 96 - 97) = 46.70982 eV 2 --> A' + e( 96 - 97) = 46.70982 eV 2 --> A'' + e( 98 - 98) = 46.76542 eV 1 --> A' + e( 99 - 99) = 48.34507 eV 1 --> A' + e(100 -101) = 49.45329 eV 2 --> A' + e(100 -101) = 49.45329 eV 2 --> A'' + e(102 -103) = 49.82260 eV 2 --> 2 A' + e(104 -104) = 50.46630 eV 1 --> A' + e(105 -105) = 54.10017 eV 1 --> A' + e(106 -107) = 54.39600 eV 2 --> 2 A'' + e(108 -109) = 54.63413 eV 2 --> 2 A' + e(110 -111) = 54.80885 eV 2 --> A' + e(110 -111) = 54.80885 eV 2 --> A'' + e(112 -112) = 55.27077 eV 1 --> A'' + e(113 -114) = 55.53495 eV 2 --> A' + e(113 -114) = 55.53495 eV 2 --> A'' + e(115 -115) = 55.88554 eV 1 --> A' + e(116 -117) = 55.91905 eV 2 --> A' + e(116 -117) = 55.91905 eV 2 --> A'' + e(118 -119) = 56.19709 eV 2 --> A' + e(118 -119) = 56.19709 eV 2 --> A'' + e(120 -120) = 56.26791 eV 1 --> A' + e(121 -121) = 56.40692 eV 1 --> A'' + e(122 -122) = 56.62658 eV 1 --> A' + e(123 -124) = 57.90213 eV 2 --> A' + e(123 -124) = 57.90213 eV 2 --> A'' + e(125 -126) = 57.97301 eV 2 --> A' + e(125 -126) = 57.97301 eV 2 --> A'' + e(127 -128) = 59.24492 eV 2 --> 2 A' + e(129 -130) = 59.41842 eV 2 --> A' + e(129 -130) = 59.41842 eV 2 --> A'' + e(131 -132) = 61.71355 eV 2 --> A' + e(131 -132) = 61.71355 eV 2 --> A'' + e(133 -134) = 62.28759 eV 2 --> A' + e(133 -134) = 62.28759 eV 2 --> A'' + e(135 -135) = 63.05727 eV 1 --> A'' + e(136 -137) = 64.26262 eV 2 --> 2 A' + e(138 -139) = 64.66595 eV 2 --> A' + e(138 -139) = 64.66595 eV 2 --> A'' + e(140 -140) = 65.25607 eV 1 --> A'' + e(141 -141) = 66.58846 eV 1 --> A' + e(142 -143) = 66.66756 eV 2 --> 2 A'' + e(144 -145) = 68.11655 eV 2 --> A' + e(144 -145) = 68.11655 eV 2 --> A'' + e(146 -147) = 68.65526 eV 2 --> A' + e(146 -147) = 68.65526 eV 2 --> A'' + e(148 -148) = 68.83698 eV 1 --> A'' + e(149 -149) = 68.90469 eV 1 --> A'' + e(150 -150) = 69.09134 eV 1 --> A' + e(151 -152) = 69.14162 eV 2 --> A' + e(151 -152) = 69.14162 eV 2 --> A'' + e(153 -154) = 69.34263 eV 2 --> A' + e(153 -154) = 69.34263 eV 2 --> A'' + e(155 -156) = 69.44769 eV 2 --> A' + e(155 -156) = 69.44769 eV 2 --> A'' + e(157 -157) = 70.03270 eV 1 --> A' + e(158 -158) = 70.47429 eV 1 --> A' + e(159 -160) = 70.68658 eV 2 --> A' + e(159 -160) = 70.68658 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.03750, 0.50000, 0.03750 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.80432 eV 2 --> 2 A' + e( 3 - 3) = -4.26494 eV 1 --> A' + e( 4 - 5) = -3.62138 eV 2 --> A' + e( 4 - 5) = -3.62138 eV 2 --> A'' + e( 6 - 6) = -2.99485 eV 1 --> A' + e( 7 - 8) = 0.94635 eV 2 --> A' + e( 7 - 8) = 0.94635 eV 2 --> A'' + e( 9 - 10) = 1.77069 eV 2 --> A' + e( 9 - 10) = 1.77069 eV 2 --> A'' + e( 11 - 11) = 4.09597 eV 1 --> A' + e( 12 - 13) = 4.67723 eV 2 --> A' + e( 12 - 13) = 4.67723 eV 2 --> A'' + e( 14 - 15) = 4.72783 eV 2 --> A' + e( 14 - 15) = 4.72783 eV 2 --> A'' + e( 16 - 16) = 5.24651 eV 1 --> A' + e( 17 - 17) = 5.28779 eV 1 --> A' + e( 18 - 19) = 5.50958 eV 2 --> A' + e( 18 - 19) = 5.50958 eV 2 --> A'' + e( 20 - 21) = 5.78451 eV 2 --> A' + e( 20 - 21) = 5.78451 eV 2 --> A'' + e( 22 - 22) = 6.33813 eV 1 --> A' + e( 23 - 24) = 8.56758 eV 2 --> 2 A' + e( 25 - 26) = 9.27871 eV 2 --> 2 A'' + e( 27 - 28) = 9.43462 eV 2 --> 2 A' + e( 29 - 29) = 9.97715 eV 1 --> A'' + e( 30 - 31) = 10.25447 eV 2 --> A' + e( 30 - 31) = 10.25447 eV 2 --> A'' + e( 32 - 32) = 10.76925 eV 1 --> A'' + e( 33 - 34) = 17.98281 eV 2 --> 2 A' + e( 35 - 35) = 21.02375 eV 1 --> A' + e( 36 - 37) = 21.52309 eV 2 --> A' + e( 36 - 37) = 21.52309 eV 2 --> A'' + e( 38 - 38) = 21.67114 eV 1 --> A' + e( 39 - 39) = 22.84488 eV 1 --> A'' + e( 40 - 41) = 23.22845 eV 2 --> A' + e( 40 - 41) = 23.22845 eV 2 --> A'' + e( 42 - 43) = 23.65589 eV 2 --> A' + e( 42 - 43) = 23.65589 eV 2 --> A'' + e( 44 - 45) = 23.76487 eV 2 --> 2 A' + e( 46 - 46) = 24.07169 eV 1 --> A'' + e( 47 - 48) = 24.27262 eV 2 --> A' + e( 47 - 48) = 24.27262 eV 2 --> A'' + e( 49 - 50) = 24.98214 eV 2 --> 2 A' + e( 51 - 52) = 24.99022 eV 2 --> 2 A'' + e( 53 - 53) = 25.07746 eV 1 --> A' + e( 54 - 55) = 25.75398 eV 2 --> A' + e( 54 - 55) = 25.75398 eV 2 --> A'' + e( 56 - 57) = 25.98398 eV 2 --> A' + e( 56 - 57) = 25.98398 eV 2 --> A'' + e( 58 - 59) = 26.01264 eV 2 --> A' + e( 58 - 59) = 26.01264 eV 2 --> A'' + e( 60 - 60) = 26.52004 eV 1 --> A' + e( 61 - 62) = 27.10785 eV 2 --> A' + e( 61 - 62) = 27.10785 eV 2 --> A'' + e( 63 - 63) = 27.17856 eV 1 --> A' + e( 64 - 64) = 27.52226 eV 1 --> A' + e( 65 - 65) = 32.22540 eV 1 --> A' + e( 66 - 67) = 33.14328 eV 2 --> A' + e( 66 - 67) = 33.14328 eV 2 --> A'' + e( 68 - 69) = 33.62036 eV 2 --> 2 A' + e( 70 - 70) = 33.75621 eV 1 --> A' + e( 71 - 71) = 33.94310 eV 1 --> A'' + e( 72 - 73) = 34.08838 eV 2 --> A' + e( 72 - 73) = 34.08838 eV 2 --> A'' + e( 74 - 75) = 34.46116 eV 2 --> A' + e( 74 - 75) = 34.46116 eV 2 --> A'' + e( 76 - 76) = 34.80342 eV 1 --> A'' + e( 77 - 78) = 35.38125 eV 2 --> A' + e( 77 - 78) = 35.38125 eV 2 --> A'' + e( 79 - 80) = 35.55810 eV 2 --> 2 A' + e( 81 - 81) = 37.91508 eV 1 --> A' + e( 82 - 83) = 38.27623 eV 2 --> A' + e( 82 - 83) = 38.27623 eV 2 --> A'' + e( 84 - 84) = 38.32511 eV 1 --> A' + e( 85 - 86) = 42.80801 eV 2 --> 2 A'' + e( 87 - 88) = 43.16165 eV 2 --> A' + e( 87 - 88) = 43.16165 eV 2 --> A'' + e( 89 - 90) = 44.60876 eV 2 --> A' + e( 89 - 90) = 44.60876 eV 2 --> A'' + e( 91 - 92) = 45.59455 eV 2 --> 2 A' + e( 93 - 94) = 46.54986 eV 2 --> 2 A'' + e( 95 - 95) = 46.67664 eV 1 --> A' + e( 96 - 97) = 46.70905 eV 2 --> A' + e( 96 - 97) = 46.70905 eV 2 --> A'' + e( 98 - 98) = 46.76231 eV 1 --> A' + e( 99 - 99) = 48.45142 eV 1 --> A' + e(100 -101) = 49.44611 eV 2 --> A' + e(100 -101) = 49.44611 eV 2 --> A'' + e(102 -103) = 49.71067 eV 2 --> 2 A' + e(104 -104) = 50.36347 eV 1 --> A' + e(105 -105) = 54.17970 eV 1 --> A' + e(106 -107) = 54.42670 eV 2 --> 2 A'' + e(108 -109) = 54.61986 eV 2 --> 2 A' + e(110 -111) = 54.84568 eV 2 --> A' + e(110 -111) = 54.84568 eV 2 --> A'' + e(112 -112) = 55.32567 eV 1 --> A'' + e(113 -114) = 55.64647 eV 2 --> A' + e(113 -114) = 55.64647 eV 2 --> A'' + e(115 -115) = 55.89275 eV 1 --> A' + e(116 -117) = 55.95142 eV 2 --> A' + e(116 -117) = 55.95142 eV 2 --> A'' + e(118 -119) = 56.13969 eV 2 --> A' + e(118 -119) = 56.13969 eV 2 --> A'' + e(120 -120) = 56.14410 eV 1 --> A' + e(121 -121) = 56.34874 eV 1 --> A'' + e(122 -122) = 56.55802 eV 1 --> A' + e(123 -124) = 57.85110 eV 2 --> A' + e(123 -124) = 57.85110 eV 2 --> A'' + e(125 -126) = 58.02515 eV 2 --> A' + e(125 -126) = 58.02515 eV 2 --> A'' + e(127 -128) = 59.25792 eV 2 --> 2 A' + e(129 -130) = 59.41517 eV 2 --> A' + e(129 -130) = 59.41517 eV 2 --> A'' + e(131 -132) = 61.67707 eV 2 --> A' + e(131 -132) = 61.67707 eV 2 --> A'' + e(133 -134) = 62.17398 eV 2 --> A' + e(133 -134) = 62.17398 eV 2 --> A'' + e(135 -135) = 63.26190 eV 1 --> A'' + e(136 -137) = 64.25353 eV 2 --> 2 A' + e(138 -139) = 64.69085 eV 2 --> A' + e(138 -139) = 64.69085 eV 2 --> A'' + e(140 -140) = 65.26987 eV 1 --> A'' + e(141 -142) = 66.63643 eV 2 --> 2 A'' + e(143 -143) = 66.80647 eV 1 --> A' + e(144 -145) = 68.13029 eV 2 --> A' + e(144 -145) = 68.13029 eV 2 --> A'' + e(146 -147) = 68.73799 eV 2 --> A' + e(146 -147) = 68.73799 eV 2 --> A'' + e(148 -148) = 68.76464 eV 1 --> A'' + e(149 -149) = 68.82459 eV 1 --> A'' + e(150 -150) = 69.16336 eV 1 --> A' + e(151 -152) = 69.17095 eV 2 --> A' + e(151 -152) = 69.17095 eV 2 --> A'' + e(153 -154) = 69.25980 eV 2 --> A' + e(153 -154) = 69.25980 eV 2 --> A'' + e(155 -156) = 69.48818 eV 2 --> A' + e(155 -156) = 69.48818 eV 2 --> A'' + e(157 -157) = 69.99701 eV 1 --> A' + e(158 -158) = 70.32022 eV 1 --> A' + e(159 -160) = 70.66634 eV 2 --> A' + e(159 -160) = 70.66634 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.03333, 0.50000, 0.03333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.80961 eV 2 --> 2 A' + e( 3 - 3) = -4.19792 eV 1 --> A' + e( 4 - 5) = -3.62660 eV 2 --> A' + e( 4 - 5) = -3.62660 eV 2 --> A'' + e( 6 - 6) = -3.06855 eV 1 --> A' + e( 7 - 8) = 0.99741 eV 2 --> A' + e( 7 - 8) = 0.99741 eV 2 --> A'' + e( 9 - 10) = 1.73485 eV 2 --> A' + e( 9 - 10) = 1.73485 eV 2 --> A'' + e( 11 - 11) = 4.15804 eV 1 --> A' + e( 12 - 13) = 4.67622 eV 2 --> A' + e( 12 - 13) = 4.67622 eV 2 --> A'' + e( 14 - 15) = 4.75442 eV 2 --> A' + e( 14 - 15) = 4.75442 eV 2 --> A'' + e( 16 - 16) = 5.21741 eV 1 --> A' + e( 17 - 17) = 5.30185 eV 1 --> A' + e( 18 - 19) = 5.45434 eV 2 --> A' + e( 18 - 19) = 5.45434 eV 2 --> A'' + e( 20 - 21) = 5.78077 eV 2 --> A' + e( 20 - 21) = 5.78077 eV 2 --> A'' + e( 22 - 22) = 6.27261 eV 1 --> A' + e( 23 - 24) = 8.61932 eV 2 --> 2 A' + e( 25 - 26) = 9.27549 eV 2 --> 2 A'' + e( 27 - 28) = 9.40976 eV 2 --> 2 A' + e( 29 - 29) = 10.02109 eV 1 --> A'' + e( 30 - 31) = 10.27825 eV 2 --> A' + e( 30 - 31) = 10.27825 eV 2 --> A'' + e( 32 - 32) = 10.72562 eV 1 --> A'' + e( 33 - 34) = 17.95936 eV 2 --> 2 A' + e( 35 - 35) = 21.06338 eV 1 --> A' + e( 36 - 37) = 21.49103 eV 2 --> A' + e( 36 - 37) = 21.49103 eV 2 --> A'' + e( 38 - 38) = 21.64024 eV 1 --> A' + e( 39 - 39) = 22.90990 eV 1 --> A'' + e( 40 - 41) = 23.27082 eV 2 --> A' + e( 40 - 41) = 23.27082 eV 2 --> A'' + e( 42 - 43) = 23.70663 eV 2 --> A' + e( 42 - 43) = 23.70663 eV 2 --> A'' + e( 44 - 45) = 23.74903 eV 2 --> 2 A' + e( 46 - 46) = 24.00073 eV 1 --> A'' + e( 47 - 48) = 24.26733 eV 2 --> A' + e( 47 - 48) = 24.26733 eV 2 --> A'' + e( 49 - 50) = 24.99197 eV 2 --> 2 A' + e( 51 - 52) = 24.99842 eV 2 --> 2 A'' + e( 53 - 53) = 25.15646 eV 1 --> A' + e( 54 - 55) = 25.73380 eV 2 --> A' + e( 54 - 55) = 25.73380 eV 2 --> A'' + e( 56 - 57) = 25.94618 eV 2 --> A' + e( 56 - 57) = 25.94618 eV 2 --> A'' + e( 58 - 59) = 25.97545 eV 2 --> A' + e( 58 - 59) = 25.97545 eV 2 --> A'' + e( 60 - 60) = 26.44052 eV 1 --> A' + e( 61 - 62) = 27.15235 eV 2 --> A' + e( 61 - 62) = 27.15235 eV 2 --> A'' + e( 63 - 63) = 27.19213 eV 1 --> A' + e( 64 - 64) = 27.49851 eV 1 --> A' + e( 65 - 65) = 32.32856 eV 1 --> A' + e( 66 - 67) = 33.13131 eV 2 --> A' + e( 66 - 67) = 33.13131 eV 2 --> A'' + e( 68 - 69) = 33.61082 eV 2 --> 2 A' + e( 70 - 70) = 33.69234 eV 1 --> A' + e( 71 - 71) = 33.97838 eV 1 --> A'' + e( 72 - 73) = 34.16899 eV 2 --> A' + e( 72 - 73) = 34.16899 eV 2 --> A'' + e( 74 - 75) = 34.43191 eV 2 --> A' + e( 74 - 75) = 34.43191 eV 2 --> A'' + e( 76 - 76) = 34.74358 eV 1 --> A'' + e( 77 - 78) = 35.31855 eV 2 --> A' + e( 77 - 78) = 35.31855 eV 2 --> A'' + e( 79 - 80) = 35.56366 eV 2 --> 2 A' + e( 81 - 81) = 37.94567 eV 1 --> A' + e( 82 - 83) = 38.25185 eV 2 --> A' + e( 82 - 83) = 38.25185 eV 2 --> A'' + e( 84 - 84) = 38.31127 eV 1 --> A' + e( 85 - 86) = 42.87154 eV 2 --> 2 A'' + e( 87 - 88) = 43.24784 eV 2 --> A' + e( 87 - 88) = 43.24784 eV 2 --> A'' + e( 89 - 90) = 44.54103 eV 2 --> A' + e( 89 - 90) = 44.54103 eV 2 --> A'' + e( 91 - 92) = 45.68399 eV 2 --> 2 A' + e( 93 - 94) = 46.45837 eV 2 --> 2 A'' + e( 95 - 95) = 46.67575 eV 1 --> A' + e( 96 - 97) = 46.70812 eV 2 --> A' + e( 96 - 97) = 46.70812 eV 2 --> A'' + e( 98 - 98) = 46.75822 eV 1 --> A' + e( 99 - 99) = 48.55811 eV 1 --> A' + e(100 -101) = 49.43970 eV 2 --> A' + e(100 -101) = 49.43970 eV 2 --> A'' + e(102 -103) = 49.60572 eV 2 --> 2 A' + e(104 -104) = 50.26006 eV 1 --> A' + e(105 -105) = 54.26383 eV 1 --> A' + e(106 -107) = 54.45437 eV 2 --> 2 A'' + e(108 -109) = 54.60722 eV 2 --> 2 A' + e(110 -111) = 54.88208 eV 2 --> A' + e(110 -111) = 54.88208 eV 2 --> A'' + e(112 -112) = 55.38082 eV 1 --> A'' + e(113 -114) = 55.76021 eV 2 --> A' + e(113 -114) = 55.76021 eV 2 --> A'' + e(115 -115) = 55.90301 eV 1 --> A' + e(116 -117) = 55.98066 eV 2 --> A' + e(116 -117) = 55.98066 eV 2 --> A'' + e(118 -118) = 56.02065 eV 1 --> A' + e(119 -120) = 56.08493 eV 2 --> A' + e(119 -120) = 56.08493 eV 2 --> A'' + e(121 -121) = 56.29065 eV 1 --> A'' + e(122 -122) = 56.49287 eV 1 --> A' + e(123 -124) = 57.72799 eV 2 --> A' + e(123 -124) = 57.72799 eV 2 --> A'' + e(125 -126) = 58.14683 eV 2 --> A' + e(125 -126) = 58.14683 eV 2 --> A'' + e(127 -128) = 59.26946 eV 2 --> 2 A' + e(129 -130) = 59.40477 eV 2 --> A' + e(129 -130) = 59.40477 eV 2 --> A'' + e(131 -132) = 61.64436 eV 2 --> A' + e(131 -132) = 61.64436 eV 2 --> A'' + e(133 -134) = 62.06825 eV 2 --> A' + e(133 -134) = 62.06825 eV 2 --> A'' + e(135 -135) = 63.46240 eV 1 --> A'' + e(136 -137) = 64.24543 eV 2 --> 2 A' + e(138 -139) = 64.71139 eV 2 --> A' + e(138 -139) = 64.71139 eV 2 --> A'' + e(140 -140) = 65.27297 eV 1 --> A'' + e(141 -142) = 66.60836 eV 2 --> 2 A'' + e(143 -143) = 67.02441 eV 1 --> A' + e(144 -145) = 68.15002 eV 2 --> A' + e(144 -145) = 68.15002 eV 2 --> A'' + e(146 -146) = 68.69677 eV 1 --> A'' + e(147 -147) = 68.74579 eV 1 --> A'' + e(148 -149) = 68.81849 eV 2 --> A' + e(148 -149) = 68.81849 eV 2 --> A'' + e(150 -151) = 69.17755 eV 2 --> A' + e(150 -151) = 69.17755 eV 2 --> A'' + e(152 -153) = 69.19789 eV 2 --> A' + e(152 -153) = 69.19789 eV 2 --> A'' + e(154 -154) = 69.23151 eV 1 --> A' + e(155 -156) = 69.52367 eV 2 --> A' + e(155 -156) = 69.52367 eV 2 --> A'' + e(157 -157) = 69.96215 eV 1 --> A' + e(158 -158) = 70.16011 eV 1 --> A' + e(159 -160) = 70.65105 eV 2 --> A' + e(159 -160) = 70.65105 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02917, 0.50000, 0.02917 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.81427 eV 2 --> 2 A' + e( 3 - 3) = -4.13044 eV 1 --> A' + e( 4 - 5) = -3.63120 eV 2 --> A' + e( 4 - 5) = -3.63120 eV 2 --> A'' + e( 6 - 6) = -3.14196 eV 1 --> A' + e( 7 - 8) = 1.04827 eV 2 --> A' + e( 7 - 8) = 1.04827 eV 2 --> A'' + e( 9 - 10) = 1.69714 eV 2 --> A' + e( 9 - 10) = 1.69714 eV 2 --> A'' + e( 11 - 11) = 4.22062 eV 1 --> A' + e( 12 - 13) = 4.67540 eV 2 --> A' + e( 12 - 13) = 4.67540 eV 2 --> A'' + e( 14 - 15) = 4.78371 eV 2 --> A' + e( 14 - 15) = 4.78371 eV 2 --> A'' + e( 16 - 16) = 5.14750 eV 1 --> A' + e( 17 - 17) = 5.35788 eV 1 --> A' + e( 18 - 19) = 5.40003 eV 2 --> A' + e( 18 - 19) = 5.40003 eV 2 --> A'' + e( 20 - 21) = 5.77785 eV 2 --> A' + e( 20 - 21) = 5.77785 eV 2 --> A'' + e( 22 - 22) = 6.20761 eV 1 --> A' + e( 23 - 24) = 8.66815 eV 2 --> 2 A' + e( 25 - 26) = 9.27264 eV 2 --> 2 A'' + e( 27 - 28) = 9.38480 eV 2 --> 2 A' + e( 29 - 29) = 10.06510 eV 1 --> A'' + e( 30 - 31) = 10.30035 eV 2 --> A' + e( 30 - 31) = 10.30035 eV 2 --> A'' + e( 32 - 32) = 10.68188 eV 1 --> A'' + e( 33 - 34) = 17.93848 eV 2 --> 2 A' + e( 35 - 35) = 21.10276 eV 1 --> A' + e( 36 - 37) = 21.46259 eV 2 --> A' + e( 36 - 37) = 21.46259 eV 2 --> A'' + e( 38 - 38) = 21.60855 eV 1 --> A' + e( 39 - 39) = 22.97533 eV 1 --> A'' + e( 40 - 41) = 23.30933 eV 2 --> A' + e( 40 - 41) = 23.30933 eV 2 --> A'' + e( 42 - 43) = 23.73507 eV 2 --> 2 A' + e( 44 - 45) = 23.75679 eV 2 --> A' + e( 44 - 45) = 23.75679 eV 2 --> A'' + e( 46 - 46) = 23.93006 eV 1 --> A'' + e( 47 - 48) = 24.25761 eV 2 --> A' + e( 47 - 48) = 24.25761 eV 2 --> A'' + e( 49 - 50) = 25.00069 eV 2 --> 2 A' + e( 51 - 52) = 25.00566 eV 2 --> 2 A'' + e( 53 - 53) = 25.23572 eV 1 --> A' + e( 54 - 55) = 25.71858 eV 2 --> A' + e( 54 - 55) = 25.71858 eV 2 --> A'' + e( 56 - 57) = 25.91302 eV 2 --> A' + e( 56 - 57) = 25.91302 eV 2 --> A'' + e( 58 - 59) = 25.93965 eV 2 --> A' + e( 58 - 59) = 25.93965 eV 2 --> A'' + e( 60 - 60) = 26.36062 eV 1 --> A' + e( 61 - 62) = 27.19220 eV 2 --> A' + e( 61 - 62) = 27.19220 eV 2 --> A'' + e( 63 - 63) = 27.20642 eV 1 --> A' + e( 64 - 64) = 27.47523 eV 1 --> A' + e( 65 - 65) = 32.43013 eV 1 --> A' + e( 66 - 67) = 33.12078 eV 2 --> A' + e( 66 - 67) = 33.12078 eV 2 --> A'' + e( 68 - 69) = 33.60239 eV 2 --> 2 A' + e( 70 - 70) = 33.62576 eV 1 --> A' + e( 71 - 71) = 34.01519 eV 1 --> A'' + e( 72 - 73) = 34.24870 eV 2 --> A' + e( 72 - 73) = 34.24870 eV 2 --> A'' + e( 74 - 75) = 34.40553 eV 2 --> A' + e( 74 - 75) = 34.40553 eV 2 --> A'' + e( 76 - 76) = 34.68509 eV 1 --> A'' + e( 77 - 78) = 35.25475 eV 2 --> A' + e( 77 - 78) = 35.25475 eV 2 --> A'' + e( 79 - 80) = 35.56857 eV 2 --> 2 A' + e( 81 - 81) = 37.97545 eV 1 --> A' + e( 82 - 83) = 38.23048 eV 2 --> A' + e( 82 - 83) = 38.23048 eV 2 --> A'' + e( 84 - 84) = 38.29632 eV 1 --> A' + e( 85 - 86) = 42.93056 eV 2 --> 2 A'' + e( 87 - 88) = 43.33401 eV 2 --> A' + e( 87 - 88) = 43.33401 eV 2 --> A'' + e( 89 - 90) = 44.47087 eV 2 --> A' + e( 89 - 90) = 44.47087 eV 2 --> A'' + e( 91 - 92) = 45.76724 eV 2 --> 2 A' + e( 93 - 94) = 46.37467 eV 2 --> 2 A'' + e( 95 - 95) = 46.67602 eV 1 --> A' + e( 96 - 97) = 46.70746 eV 2 --> A' + e( 96 - 97) = 46.70746 eV 2 --> A'' + e( 98 - 98) = 46.75304 eV 1 --> A' + e( 99 - 99) = 48.66505 eV 1 --> A' + e(100 -101) = 49.43407 eV 2 --> A' + e(100 -101) = 49.43407 eV 2 --> A'' + e(102 -103) = 49.50872 eV 2 --> 2 A' + e(104 -104) = 50.15610 eV 1 --> A' + e(105 -105) = 54.35225 eV 1 --> A' + e(106 -107) = 54.47893 eV 2 --> 2 A'' + e(108 -109) = 54.59612 eV 2 --> 2 A' + e(110 -111) = 54.91755 eV 2 --> A' + e(110 -111) = 54.91755 eV 2 --> A'' + e(112 -112) = 55.43622 eV 1 --> A'' + e(113 -114) = 55.87598 eV 2 --> A' + e(113 -114) = 55.87598 eV 2 --> A'' + e(115 -115) = 55.89773 eV 1 --> A' + e(116 -116) = 55.91615 eV 1 --> A' + e(117 -118) = 56.00668 eV 2 --> A' + e(117 -118) = 56.00668 eV 2 --> A'' + e(119 -120) = 56.03328 eV 2 --> A' + e(119 -120) = 56.03328 eV 2 --> A'' + e(121 -121) = 56.23265 eV 1 --> A'' + e(122 -122) = 56.43114 eV 1 --> A' + e(123 -124) = 57.60397 eV 2 --> A' + e(123 -124) = 57.60397 eV 2 --> A'' + e(125 -126) = 58.26671 eV 2 --> A' + e(125 -126) = 58.26671 eV 2 --> A'' + e(127 -128) = 59.27956 eV 2 --> 2 A' + e(129 -130) = 59.38643 eV 2 --> A' + e(129 -130) = 59.38643 eV 2 --> A'' + e(131 -132) = 61.61579 eV 2 --> A' + e(131 -132) = 61.61579 eV 2 --> A'' + e(133 -134) = 61.97122 eV 2 --> A' + e(133 -134) = 61.97122 eV 2 --> A'' + e(135 -135) = 63.65741 eV 1 --> A'' + e(136 -137) = 64.23830 eV 2 --> 2 A' + e(138 -139) = 64.73018 eV 2 --> A' + e(138 -139) = 64.73018 eV 2 --> A'' + e(140 -140) = 65.26407 eV 1 --> A'' + e(141 -142) = 66.58342 eV 2 --> 2 A'' + e(143 -143) = 67.24081 eV 1 --> A' + e(144 -145) = 68.17540 eV 2 --> A' + e(144 -145) = 68.17540 eV 2 --> A'' + e(146 -146) = 68.63389 eV 1 --> A'' + e(147 -147) = 68.67065 eV 1 --> A'' + e(148 -149) = 68.89572 eV 2 --> A' + e(148 -149) = 68.89572 eV 2 --> A'' + e(150 -151) = 69.09767 eV 2 --> A' + e(150 -151) = 69.09767 eV 2 --> A'' + e(152 -153) = 69.22198 eV 2 --> A' + e(152 -153) = 69.22198 eV 2 --> A'' + e(154 -154) = 69.29592 eV 1 --> A' + e(155 -156) = 69.55552 eV 2 --> A' + e(155 -156) = 69.55552 eV 2 --> A'' + e(157 -157) = 69.92699 eV 1 --> A' + e(158 -158) = 69.99428 eV 1 --> A' + e(159 -160) = 70.64154 eV 2 --> A' + e(159 -160) = 70.64154 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02500, 0.50000, 0.02500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.81831 eV 2 --> 2 A' + e( 3 - 3) = -4.06294 eV 1 --> A' + e( 4 - 5) = -3.63510 eV 2 --> A' + e( 4 - 5) = -3.63510 eV 2 --> A'' + e( 6 - 6) = -3.21504 eV 1 --> A' + e( 7 - 8) = 1.09888 eV 2 --> A' + e( 7 - 8) = 1.09888 eV 2 --> A'' + e( 9 - 10) = 1.65771 eV 2 --> A' + e( 9 - 10) = 1.65771 eV 2 --> A'' + e( 11 - 11) = 4.28371 eV 1 --> A' + e( 12 - 13) = 4.67479 eV 2 --> A' + e( 12 - 13) = 4.67479 eV 2 --> A'' + e( 14 - 15) = 4.81555 eV 2 --> A' + e( 14 - 15) = 4.81555 eV 2 --> A'' + e( 16 - 16) = 5.07807 eV 1 --> A' + e( 17 - 18) = 5.34672 eV 2 --> A' + e( 17 - 18) = 5.34672 eV 2 --> A'' + e( 19 - 19) = 5.41460 eV 1 --> A' + e( 20 - 21) = 5.77556 eV 2 --> A' + e( 20 - 21) = 5.77556 eV 2 --> A'' + e( 22 - 22) = 6.14280 eV 1 --> A' + e( 23 - 24) = 8.71368 eV 2 --> 2 A' + e( 25 - 26) = 9.27018 eV 2 --> 2 A'' + e( 27 - 28) = 9.36008 eV 2 --> 2 A' + e( 29 - 29) = 10.10916 eV 1 --> A'' + e( 30 - 31) = 10.32007 eV 2 --> A' + e( 30 - 31) = 10.32007 eV 2 --> A'' + e( 32 - 32) = 10.63806 eV 1 --> A'' + e( 33 - 34) = 17.92024 eV 2 --> 2 A' + e( 35 - 35) = 21.14185 eV 1 --> A' + e( 36 - 37) = 21.43803 eV 2 --> A' + e( 36 - 37) = 21.43803 eV 2 --> A'' + e( 38 - 38) = 21.57610 eV 1 --> A' + e( 39 - 39) = 23.04075 eV 1 --> A'' + e( 40 - 41) = 23.34420 eV 2 --> A' + e( 40 - 41) = 23.34420 eV 2 --> A'' + e( 42 - 43) = 23.72299 eV 2 --> 2 A' + e( 44 - 45) = 23.80619 eV 2 --> A' + e( 44 - 45) = 23.80619 eV 2 --> A'' + e( 46 - 46) = 23.85968 eV 1 --> A'' + e( 47 - 48) = 24.24341 eV 2 --> A' + e( 47 - 48) = 24.24341 eV 2 --> A'' + e( 49 - 50) = 25.00826 eV 2 --> 2 A' + e( 51 - 52) = 25.01194 eV 2 --> 2 A'' + e( 53 - 53) = 25.31497 eV 1 --> A' + e( 54 - 55) = 25.70840 eV 2 --> A' + e( 54 - 55) = 25.70840 eV 2 --> A'' + e( 56 - 57) = 25.88406 eV 2 --> A' + e( 56 - 57) = 25.88406 eV 2 --> A'' + e( 58 - 59) = 25.90542 eV 2 --> A' + e( 58 - 59) = 25.90542 eV 2 --> A'' + e( 60 - 60) = 26.28045 eV 1 --> A' + e( 61 - 61) = 27.22141 eV 1 --> A' + e( 62 - 63) = 27.22800 eV 2 --> A' + e( 62 - 63) = 27.22800 eV 2 --> A'' + e( 64 - 64) = 27.45245 eV 1 --> A' + e( 65 - 65) = 32.52997 eV 1 --> A' + e( 66 - 67) = 33.11189 eV 2 --> A' + e( 66 - 67) = 33.11189 eV 2 --> A'' + e( 68 - 68) = 33.55294 eV 1 --> A' + e( 69 - 70) = 33.59506 eV 2 --> 2 A' + e( 71 - 71) = 34.05352 eV 1 --> A'' + e( 72 - 73) = 34.32746 eV 2 --> A' + e( 72 - 73) = 34.32746 eV 2 --> A'' + e( 74 - 75) = 34.38226 eV 2 --> A' + e( 74 - 75) = 34.38226 eV 2 --> A'' + e( 76 - 76) = 34.62798 eV 1 --> A'' + e( 77 - 78) = 35.18984 eV 2 --> A' + e( 77 - 78) = 35.18984 eV 2 --> A'' + e( 79 - 80) = 35.57283 eV 2 --> 2 A' + e( 81 - 81) = 38.00441 eV 1 --> A' + e( 82 - 83) = 38.21209 eV 2 --> A' + e( 82 - 83) = 38.21209 eV 2 --> A'' + e( 84 - 84) = 38.28028 eV 1 --> A' + e( 85 - 86) = 42.98423 eV 2 --> 2 A'' + e( 87 - 88) = 43.42006 eV 2 --> A' + e( 87 - 88) = 43.42006 eV 2 --> A'' + e( 89 - 90) = 44.39848 eV 2 --> A' + e( 89 - 90) = 44.39848 eV 2 --> A'' + e( 91 - 92) = 45.84318 eV 2 --> 2 A' + e( 93 - 94) = 46.29961 eV 2 --> 2 A'' + e( 95 - 95) = 46.67742 eV 1 --> A' + e( 96 - 97) = 46.70690 eV 2 --> A' + e( 96 - 97) = 46.70690 eV 2 --> A'' + e( 98 - 98) = 46.74679 eV 1 --> A' + e( 99 - 99) = 48.77216 eV 1 --> A' + e(100 -101) = 49.42084 eV 2 --> 2 A' + e(102 -103) = 49.42926 eV 2 --> A' + e(102 -103) = 49.42926 eV 2 --> A'' + e(104 -104) = 50.05162 eV 1 --> A' + e(105 -105) = 54.44388 eV 1 --> A' + e(106 -107) = 54.50033 eV 2 --> 2 A'' + e(108 -109) = 54.58653 eV 2 --> 2 A' + e(110 -111) = 54.95218 eV 2 --> A' + e(110 -111) = 54.95218 eV 2 --> A'' + e(112 -112) = 55.49185 eV 1 --> A'' + e(113 -113) = 55.77556 eV 1 --> A' + e(114 -114) = 55.93222 eV 1 --> A' + e(115 -116) = 55.98622 eV 2 --> A' + e(115 -116) = 55.98622 eV 2 --> A'' + e(117 -118) = 55.99358 eV 2 --> A' + e(117 -118) = 55.99358 eV 2 --> A'' + e(119 -120) = 56.03046 eV 2 --> A' + e(119 -120) = 56.03046 eV 2 --> A'' + e(121 -121) = 56.17401 eV 1 --> A'' + e(122 -122) = 56.37283 eV 1 --> A' + e(123 -124) = 57.47925 eV 2 --> A' + e(123 -124) = 57.47925 eV 2 --> A'' + e(125 -126) = 58.38429 eV 2 --> A' + e(125 -126) = 58.38429 eV 2 --> A'' + e(127 -128) = 59.28825 eV 2 --> 2 A' + e(129 -130) = 59.35949 eV 2 --> A' + e(129 -130) = 59.35949 eV 2 --> A'' + e(131 -132) = 61.59180 eV 2 --> A' + e(131 -132) = 61.59180 eV 2 --> A'' + e(133 -134) = 61.88363 eV 2 --> A' + e(133 -134) = 61.88363 eV 2 --> A'' + e(135 -135) = 63.84614 eV 1 --> A'' + e(136 -137) = 64.23213 eV 2 --> 2 A' + e(138 -139) = 64.74659 eV 2 --> A' + e(138 -139) = 64.74659 eV 2 --> A'' + e(140 -140) = 65.24191 eV 1 --> A'' + e(141 -142) = 66.56167 eV 2 --> 2 A'' + e(143 -143) = 67.45551 eV 1 --> A' + e(144 -145) = 68.20589 eV 2 --> A' + e(144 -145) = 68.20589 eV 2 --> A'' + e(146 -146) = 68.57664 eV 1 --> A'' + e(147 -147) = 68.60143 eV 1 --> A'' + e(148 -149) = 68.96850 eV 2 --> A' + e(148 -149) = 68.96850 eV 2 --> A'' + e(150 -151) = 69.02079 eV 2 --> A' + e(150 -151) = 69.02079 eV 2 --> A'' + e(152 -153) = 69.24265 eV 2 --> A' + e(152 -153) = 69.24265 eV 2 --> A'' + e(154 -154) = 69.35675 eV 1 --> A' + e(155 -156) = 69.58329 eV 2 --> A' + e(155 -156) = 69.58329 eV 2 --> A'' + e(157 -157) = 69.82304 eV 1 --> A' + e(158 -158) = 69.89059 eV 1 --> A' + e(159 -160) = 70.63872 eV 2 --> A' + e(159 -160) = 70.63872 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02083, 0.50000, 0.02083 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.82173 eV 2 --> 2 A' + e( 3 - 3) = -3.99455 eV 1 --> A' + e( 4 - 5) = -3.63847 eV 2 --> A' + e( 4 - 5) = -3.63847 eV 2 --> A'' + e( 6 - 6) = -3.28779 eV 1 --> A' + e( 7 - 8) = 1.14918 eV 2 --> A' + e( 7 - 8) = 1.14918 eV 2 --> A'' + e( 9 - 10) = 1.61672 eV 2 --> A' + e( 9 - 10) = 1.61672 eV 2 --> A'' + e( 11 - 11) = 4.34730 eV 1 --> A' + e( 12 - 13) = 4.67417 eV 2 --> A' + e( 12 - 13) = 4.67417 eV 2 --> A'' + e( 14 - 15) = 4.84978 eV 2 --> A' + e( 14 - 15) = 4.84978 eV 2 --> A'' + e( 16 - 16) = 5.00911 eV 1 --> A' + e( 17 - 18) = 5.29447 eV 2 --> A' + e( 17 - 18) = 5.29447 eV 2 --> A'' + e( 19 - 19) = 5.47199 eV 1 --> A' + e( 20 - 21) = 5.77341 eV 2 --> A' + e( 20 - 21) = 5.77341 eV 2 --> A'' + e( 22 - 22) = 6.07886 eV 1 --> A' + e( 23 - 24) = 8.75536 eV 2 --> 2 A' + e( 25 - 26) = 9.26809 eV 2 --> 2 A'' + e( 27 - 28) = 9.33611 eV 2 --> 2 A' + e( 29 - 29) = 10.15326 eV 1 --> A'' + e( 30 - 31) = 10.33648 eV 2 --> A' + e( 30 - 31) = 10.33648 eV 2 --> A'' + e( 32 - 32) = 10.59415 eV 1 --> A'' + e( 33 - 34) = 17.90470 eV 2 --> 2 A' + e( 35 - 35) = 21.18062 eV 1 --> A' + e( 36 - 37) = 21.41695 eV 2 --> A' + e( 36 - 37) = 21.41695 eV 2 --> A'' + e( 38 - 38) = 21.54293 eV 1 --> A' + e( 39 - 39) = 23.10697 eV 1 --> A'' + e( 40 - 41) = 23.37392 eV 2 --> A' + e( 40 - 41) = 23.37392 eV 2 --> A'' + e( 42 - 43) = 23.71276 eV 2 --> 2 A' + e( 44 - 44) = 23.78961 eV 1 --> A'' + e( 45 - 46) = 23.85465 eV 2 --> A' + e( 45 - 46) = 23.85465 eV 2 --> A'' + e( 47 - 48) = 24.22480 eV 2 --> A' + e( 47 - 48) = 24.22480 eV 2 --> A'' + e( 49 - 50) = 25.01469 eV 2 --> 2 A' + e( 51 - 52) = 25.01727 eV 2 --> 2 A'' + e( 53 - 53) = 25.39469 eV 1 --> A' + e( 54 - 55) = 25.70321 eV 2 --> A' + e( 54 - 55) = 25.70321 eV 2 --> A'' + e( 56 - 57) = 25.85828 eV 2 --> A' + e( 56 - 57) = 25.85828 eV 2 --> A'' + e( 58 - 59) = 25.87294 eV 2 --> A' + e( 58 - 59) = 25.87294 eV 2 --> A'' + e( 60 - 60) = 26.20007 eV 1 --> A' + e( 61 - 61) = 27.23709 eV 1 --> A' + e( 62 - 63) = 27.25789 eV 2 --> A' + e( 62 - 63) = 27.25789 eV 2 --> A'' + e( 64 - 64) = 27.43017 eV 1 --> A' + e( 65 - 65) = 32.62796 eV 1 --> A' + e( 66 - 67) = 33.10414 eV 2 --> A' + e( 66 - 67) = 33.10414 eV 2 --> A'' + e( 68 - 68) = 33.48098 eV 1 --> A' + e( 69 - 70) = 33.58884 eV 2 --> 2 A' + e( 71 - 71) = 34.09335 eV 1 --> A'' + e( 72 - 73) = 34.36206 eV 2 --> A' + e( 72 - 73) = 34.36206 eV 2 --> A'' + e( 74 - 75) = 34.40526 eV 2 --> A' + e( 74 - 75) = 34.40526 eV 2 --> A'' + e( 76 - 76) = 34.57226 eV 1 --> A'' + e( 77 - 78) = 35.12383 eV 2 --> A' + e( 77 - 78) = 35.12383 eV 2 --> A'' + e( 79 - 80) = 35.57643 eV 2 --> 2 A' + e( 81 - 81) = 38.03250 eV 1 --> A' + e( 82 - 83) = 38.19658 eV 2 --> A' + e( 82 - 83) = 38.19658 eV 2 --> A'' + e( 84 - 84) = 38.26316 eV 1 --> A' + e( 85 - 86) = 43.03170 eV 2 --> 2 A'' + e( 87 - 88) = 43.50588 eV 2 --> A' + e( 87 - 88) = 43.50588 eV 2 --> A'' + e( 89 - 90) = 44.32406 eV 2 --> A' + e( 89 - 90) = 44.32406 eV 2 --> A'' + e( 91 - 92) = 45.91058 eV 2 --> 2 A' + e( 93 - 94) = 46.23402 eV 2 --> 2 A'' + e( 95 - 95) = 46.67987 eV 1 --> A' + e( 96 - 97) = 46.70638 eV 2 --> A' + e( 96 - 97) = 46.70638 eV 2 --> A'' + e( 98 - 98) = 46.74017 eV 1 --> A' + e( 99 - 99) = 48.87941 eV 1 --> A' + e(100 -101) = 49.34331 eV 2 --> 2 A' + e(102 -103) = 49.42516 eV 2 --> A' + e(102 -103) = 49.42516 eV 2 --> A'' + e(104 -104) = 49.94665 eV 1 --> A' + e(105 -106) = 54.51853 eV 2 --> 2 A'' + e(107 -107) = 54.54001 eV 1 --> A' + e(108 -109) = 54.57845 eV 2 --> 2 A' + e(110 -111) = 54.98372 eV 2 --> A' + e(110 -111) = 54.98372 eV 2 --> A'' + e(112 -112) = 55.54771 eV 1 --> A'' + e(113 -113) = 55.65432 eV 1 --> A' + e(114 -115) = 55.94284 eV 2 --> A' + e(114 -115) = 55.94284 eV 2 --> A'' + e(116 -116) = 55.95129 eV 1 --> A' + e(117 -118) = 56.04980 eV 2 --> A' + e(117 -118) = 56.04980 eV 2 --> A'' + e(119 -120) = 56.11280 eV 2 --> A' + e(119 -120) = 56.11280 eV 2 --> A'' + e(121 -121) = 56.11624 eV 1 --> A'' + e(122 -122) = 56.31794 eV 1 --> A' + e(123 -124) = 57.35403 eV 2 --> A' + e(123 -124) = 57.35403 eV 2 --> A'' + e(125 -126) = 58.49899 eV 2 --> A' + e(125 -126) = 58.49899 eV 2 --> A'' + e(127 -128) = 59.29557 eV 2 --> 2 A' + e(129 -130) = 59.32344 eV 2 --> A' + e(129 -130) = 59.32344 eV 2 --> A'' + e(131 -132) = 61.57288 eV 2 --> A' + e(131 -132) = 61.57288 eV 2 --> A'' + e(133 -134) = 61.80610 eV 2 --> A' + e(133 -134) = 61.80610 eV 2 --> A'' + e(135 -135) = 64.02765 eV 1 --> A'' + e(136 -137) = 64.22691 eV 2 --> 2 A' + e(138 -139) = 64.75978 eV 2 --> A' + e(138 -139) = 64.75978 eV 2 --> A'' + e(140 -140) = 65.20535 eV 1 --> A'' + e(141 -142) = 66.54317 eV 2 --> 2 A'' + e(143 -143) = 67.66833 eV 1 --> A' + e(144 -145) = 68.24072 eV 2 --> A' + e(144 -145) = 68.24072 eV 2 --> A'' + e(146 -146) = 68.52574 eV 1 --> A'' + e(147 -147) = 68.54015 eV 1 --> A'' + e(148 -149) = 68.94607 eV 2 --> A' + e(148 -149) = 68.94607 eV 2 --> A'' + e(150 -151) = 69.03565 eV 2 --> A' + e(150 -151) = 69.03565 eV 2 --> A'' + e(152 -153) = 69.25926 eV 2 --> A' + e(152 -153) = 69.25926 eV 2 --> A'' + e(154 -154) = 69.41422 eV 1 --> A' + e(155 -156) = 69.60657 eV 2 --> A' + e(155 -156) = 69.60657 eV 2 --> A'' + e(157 -157) = 69.64673 eV 1 --> A' + e(158 -158) = 69.85438 eV 1 --> A' + e(159 -160) = 70.64357 eV 2 --> A' + e(159 -160) = 70.64357 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.01667, 0.50000, 0.01667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.82453 eV 2 --> 2 A' + e( 3 - 3) = -3.92571 eV 1 --> A' + e( 4 - 5) = -3.64123 eV 2 --> A' + e( 4 - 5) = -3.64123 eV 2 --> A'' + e( 6 - 6) = -3.36020 eV 1 --> A' + e( 7 - 8) = 1.19911 eV 2 --> A' + e( 7 - 8) = 1.19911 eV 2 --> A'' + e( 9 - 10) = 1.57434 eV 2 --> A' + e( 9 - 10) = 1.57434 eV 2 --> A'' + e( 11 - 11) = 4.41139 eV 1 --> A' + e( 12 - 13) = 4.67365 eV 2 --> A' + e( 12 - 13) = 4.67365 eV 2 --> A'' + e( 14 - 15) = 4.88647 eV 2 --> A' + e( 14 - 15) = 4.88647 eV 2 --> A'' + e( 16 - 16) = 4.94193 eV 1 --> A' + e( 17 - 18) = 5.24337 eV 2 --> A' + e( 17 - 18) = 5.24337 eV 2 --> A'' + e( 19 - 19) = 5.53003 eV 1 --> A' + e( 20 - 21) = 5.77165 eV 2 --> A' + e( 20 - 21) = 5.77165 eV 2 --> A'' + e( 22 - 22) = 6.01657 eV 1 --> A' + e( 23 - 24) = 8.79240 eV 2 --> 2 A' + e( 25 - 26) = 9.26638 eV 2 --> 2 A'' + e( 27 - 28) = 9.31361 eV 2 --> 2 A' + e( 29 - 29) = 10.19739 eV 1 --> A'' + e( 30 - 31) = 10.34996 eV 2 --> A' + e( 30 - 31) = 10.34996 eV 2 --> A'' + e( 32 - 32) = 10.55044 eV 1 --> A'' + e( 33 - 34) = 17.89191 eV 2 --> 2 A' + e( 35 - 35) = 21.21906 eV 1 --> A' + e( 36 - 37) = 21.39964 eV 2 --> A' + e( 36 - 37) = 21.39964 eV 2 --> A'' + e( 38 - 38) = 21.51029 eV 1 --> A' + e( 39 - 39) = 23.17398 eV 1 --> A'' + e( 40 - 41) = 23.39875 eV 2 --> A' + e( 40 - 41) = 23.39875 eV 2 --> A'' + e( 42 - 43) = 23.70441 eV 2 --> 2 A' + e( 44 - 44) = 23.71985 eV 1 --> A'' + e( 45 - 46) = 23.90241 eV 2 --> A' + e( 45 - 46) = 23.90241 eV 2 --> A'' + e( 47 - 48) = 24.20373 eV 2 --> A' + e( 47 - 48) = 24.20373 eV 2 --> A'' + e( 49 - 50) = 25.01997 eV 2 --> 2 A' + e( 51 - 52) = 25.02162 eV 2 --> 2 A'' + e( 53 - 53) = 25.47581 eV 1 --> A' + e( 54 - 55) = 25.70294 eV 2 --> A' + e( 54 - 55) = 25.70294 eV 2 --> A'' + e( 56 - 57) = 25.83668 eV 2 --> A' + e( 56 - 57) = 25.83668 eV 2 --> A'' + e( 58 - 59) = 25.84290 eV 2 --> A' + e( 58 - 59) = 25.84290 eV 2 --> A'' + e( 60 - 60) = 26.11955 eV 1 --> A' + e( 61 - 61) = 27.25505 eV 1 --> A' + e( 62 - 63) = 27.28256 eV 2 --> A' + e( 62 - 63) = 27.28256 eV 2 --> A'' + e( 64 - 64) = 27.40842 eV 1 --> A' + e( 65 - 65) = 32.72399 eV 1 --> A' + e( 66 - 67) = 33.09779 eV 2 --> A' + e( 66 - 67) = 33.09779 eV 2 --> A'' + e( 68 - 68) = 33.41073 eV 1 --> A' + e( 69 - 70) = 33.58375 eV 2 --> 2 A' + e( 71 - 71) = 34.13471 eV 1 --> A'' + e( 72 - 73) = 34.34526 eV 2 --> A' + e( 72 - 73) = 34.34526 eV 2 --> A'' + e( 74 - 75) = 34.48330 eV 2 --> A' + e( 74 - 75) = 34.48330 eV 2 --> A'' + e( 76 - 76) = 34.51793 eV 1 --> A'' + e( 77 - 78) = 35.05747 eV 2 --> A' + e( 77 - 78) = 35.05747 eV 2 --> A'' + e( 79 - 80) = 35.57938 eV 2 --> 2 A' + e( 81 - 81) = 38.06219 eV 1 --> A' + e( 82 - 83) = 38.18395 eV 2 --> A' + e( 82 - 83) = 38.18395 eV 2 --> A'' + e( 84 - 84) = 38.24496 eV 1 --> A' + e( 85 - 86) = 43.07209 eV 2 --> 2 A'' + e( 87 - 88) = 43.59137 eV 2 --> A' + e( 87 - 88) = 43.59137 eV 2 --> A'' + e( 89 - 90) = 44.24814 eV 2 --> A' + e( 89 - 90) = 44.24814 eV 2 --> A'' + e( 91 - 92) = 45.96815 eV 2 --> 2 A' + e( 93 - 94) = 46.17881 eV 2 --> 2 A'' + e( 95 - 95) = 46.68331 eV 1 --> A' + e( 96 - 97) = 46.70595 eV 2 --> A' + e( 96 - 97) = 46.70595 eV 2 --> A'' + e( 98 - 98) = 46.73405 eV 1 --> A' + e( 99 - 99) = 48.98713 eV 1 --> A' + e(100 -101) = 49.27743 eV 2 --> 2 A' + e(102 -103) = 49.42181 eV 2 --> A' + e(102 -103) = 49.42181 eV 2 --> A'' + e(104 -104) = 49.84122 eV 1 --> A' + e(105 -106) = 54.53348 eV 2 --> 2 A'' + e(107 -108) = 54.57186 eV 2 --> 2 A' + e(109 -109) = 54.64091 eV 1 --> A' + e(110 -111) = 55.01198 eV 2 --> A' + e(110 -111) = 55.01198 eV 2 --> A'' + e(112 -112) = 55.53424 eV 1 --> A' + e(113 -113) = 55.60379 eV 1 --> A'' + e(114 -115) = 55.90490 eV 2 --> A' + e(114 -115) = 55.90490 eV 2 --> A'' + e(116 -116) = 55.97420 eV 1 --> A' + e(117 -117) = 56.05925 eV 1 --> A'' + e(118 -119) = 56.06570 eV 2 --> A' + e(118 -119) = 56.06570 eV 2 --> A'' + e(120 -121) = 56.23356 eV 2 --> A' + e(120 -121) = 56.23356 eV 2 --> A'' + e(122 -122) = 56.26645 eV 1 --> A' + e(123 -124) = 57.22925 eV 2 --> A' + e(123 -124) = 57.22925 eV 2 --> A'' + e(125 -126) = 58.61024 eV 2 --> A' + e(125 -126) = 58.61024 eV 2 --> A'' + e(127 -128) = 59.27815 eV 2 --> A' + e(127 -128) = 59.27815 eV 2 --> A'' + e(129 -130) = 59.30152 eV 2 --> 2 A' + e(131 -132) = 61.56007 eV 2 --> A' + e(131 -132) = 61.56007 eV 2 --> A'' + e(133 -134) = 61.74118 eV 2 --> A' + e(133 -134) = 61.74118 eV 2 --> A'' + e(135 -135) = 64.20138 eV 1 --> A'' + e(136 -137) = 64.22265 eV 2 --> 2 A' + e(138 -139) = 64.77037 eV 2 --> A' + e(138 -139) = 64.77037 eV 2 --> A'' + e(140 -140) = 65.15353 eV 1 --> A'' + e(141 -142) = 66.52797 eV 2 --> 2 A'' + e(143 -143) = 67.88231 eV 1 --> A' + e(144 -145) = 68.27879 eV 2 --> A' + e(144 -145) = 68.27879 eV 2 --> A'' + e(146 -146) = 68.48205 eV 1 --> A'' + e(147 -147) = 68.48848 eV 1 --> A'' + e(148 -149) = 68.87544 eV 2 --> A' + e(148 -149) = 68.87544 eV 2 --> A'' + e(150 -151) = 69.09677 eV 2 --> A' + e(150 -151) = 69.09677 eV 2 --> A'' + e(152 -153) = 69.27107 eV 2 --> A' + e(152 -153) = 69.27107 eV 2 --> A'' + e(154 -154) = 69.46567 eV 1 --> A' + e(155 -155) = 69.46854 eV 1 --> A' + e(156 -157) = 69.62559 eV 2 --> A' + e(156 -157) = 69.62559 eV 2 --> A'' + e(158 -158) = 69.81994 eV 1 --> A' + e(159 -160) = 70.65710 eV 2 --> A' + e(159 -160) = 70.65710 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.01250, 0.50000, 0.01250 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.82671 eV 2 --> 2 A' + e( 3 - 3) = -3.85645 eV 1 --> A' + e( 4 - 5) = -3.64338 eV 2 --> A' + e( 4 - 5) = -3.64338 eV 2 --> A'' + e( 6 - 6) = -3.43225 eV 1 --> A' + e( 7 - 8) = 1.24865 eV 2 --> A' + e( 7 - 8) = 1.24865 eV 2 --> A'' + e( 9 - 10) = 1.53106 eV 2 --> A' + e( 9 - 10) = 1.53106 eV 2 --> A'' + e( 11 - 11) = 4.47598 eV 1 --> A' + e( 12 - 13) = 4.67325 eV 2 --> A' + e( 12 - 13) = 4.67325 eV 2 --> A'' + e( 14 - 14) = 4.87390 eV 1 --> A' + e( 15 - 16) = 4.92505 eV 2 --> A' + e( 15 - 16) = 4.92505 eV 2 --> A'' + e( 17 - 18) = 5.19349 eV 2 --> A' + e( 17 - 18) = 5.19349 eV 2 --> A'' + e( 19 - 19) = 5.58872 eV 1 --> A' + e( 20 - 21) = 5.77029 eV 2 --> A' + e( 20 - 21) = 5.77029 eV 2 --> A'' + e( 22 - 22) = 5.95370 eV 1 --> A' + e( 23 - 24) = 8.82372 eV 2 --> 2 A' + e( 25 - 26) = 9.26505 eV 2 --> 2 A'' + e( 27 - 28) = 9.29365 eV 2 --> 2 A' + e( 29 - 29) = 10.24155 eV 1 --> A'' + e( 30 - 31) = 10.36048 eV 2 --> A' + e( 30 - 31) = 10.36048 eV 2 --> A'' + e( 32 - 32) = 10.50641 eV 1 --> A'' + e( 33 - 34) = 17.88191 eV 2 --> 2 A' + e( 35 - 35) = 21.25711 eV 1 --> A' + e( 36 - 37) = 21.38614 eV 2 --> A' + e( 36 - 37) = 21.38614 eV 2 --> A'' + e( 38 - 38) = 21.47578 eV 1 --> A' + e( 39 - 39) = 23.24096 eV 1 --> A'' + e( 40 - 41) = 23.41839 eV 2 --> A' + e( 40 - 41) = 23.41839 eV 2 --> A'' + e( 42 - 42) = 23.65041 eV 1 --> A'' + e( 43 - 44) = 23.69791 eV 2 --> 2 A' + e( 45 - 46) = 23.94913 eV 2 --> A' + e( 45 - 46) = 23.94913 eV 2 --> A'' + e( 47 - 48) = 24.17695 eV 2 --> A' + e( 47 - 48) = 24.17695 eV 2 --> A'' + e( 49 - 50) = 25.02408 eV 2 --> 2 A' + e( 51 - 52) = 25.02501 eV 2 --> 2 A'' + e( 53 - 53) = 25.55590 eV 1 --> A' + e( 54 - 55) = 25.70772 eV 2 --> A' + e( 54 - 55) = 25.70772 eV 2 --> A'' + e( 56 - 57) = 25.81474 eV 2 --> A' + e( 56 - 57) = 25.81474 eV 2 --> A'' + e( 58 - 59) = 25.81954 eV 2 --> A' + e( 58 - 59) = 25.81954 eV 2 --> A'' + e( 60 - 60) = 26.03894 eV 1 --> A' + e( 61 - 61) = 27.27207 eV 1 --> A' + e( 62 - 63) = 27.30189 eV 2 --> A' + e( 62 - 63) = 27.30189 eV 2 --> A'' + e( 64 - 64) = 27.38720 eV 1 --> A' + e( 65 - 65) = 32.81795 eV 1 --> A' + e( 66 - 67) = 33.09285 eV 2 --> A' + e( 66 - 67) = 33.09285 eV 2 --> A'' + e( 68 - 68) = 33.33347 eV 1 --> A' + e( 69 - 70) = 33.57978 eV 2 --> 2 A' + e( 71 - 71) = 34.17752 eV 1 --> A'' + e( 72 - 73) = 34.33202 eV 2 --> A' + e( 72 - 73) = 34.33202 eV 2 --> A'' + e( 74 - 74) = 34.46501 eV 1 --> A'' + e( 75 - 76) = 34.55957 eV 2 --> A' + e( 75 - 76) = 34.55957 eV 2 --> A'' + e( 77 - 78) = 34.99211 eV 2 --> A' + e( 77 - 78) = 34.99211 eV 2 --> A'' + e( 79 - 80) = 35.58168 eV 2 --> 2 A' + e( 81 - 81) = 38.08848 eV 1 --> A' + e( 82 - 83) = 38.17416 eV 2 --> A' + e( 82 - 83) = 38.17416 eV 2 --> A'' + e( 84 - 84) = 38.22569 eV 1 --> A' + e( 85 - 86) = 43.10456 eV 2 --> 2 A'' + e( 87 - 88) = 43.67721 eV 2 --> A' + e( 87 - 88) = 43.67721 eV 2 --> A'' + e( 89 - 90) = 44.17033 eV 2 --> A' + e( 89 - 90) = 44.17033 eV 2 --> A'' + e( 91 - 92) = 46.01460 eV 2 --> 2 A' + e( 93 - 94) = 46.13480 eV 2 --> 2 A'' + e( 95 - 95) = 46.68767 eV 1 --> A' + e( 96 - 97) = 46.70561 eV 2 --> A' + e( 96 - 97) = 46.70561 eV 2 --> A'' + e( 98 - 98) = 46.72670 eV 1 --> A' + e( 99 - 99) = 49.09445 eV 1 --> A' + e(100 -101) = 49.22450 eV 2 --> 2 A' + e(102 -103) = 49.41922 eV 2 --> A' + e(102 -103) = 49.41922 eV 2 --> A'' + e(104 -104) = 49.73539 eV 1 --> A' + e(105 -106) = 54.54514 eV 2 --> 2 A'' + e(107 -108) = 54.56675 eV 2 --> 2 A' + e(109 -109) = 54.74387 eV 1 --> A' + e(110 -111) = 55.03584 eV 2 --> A' + e(110 -111) = 55.03584 eV 2 --> A'' + e(112 -112) = 55.41550 eV 1 --> A' + e(113 -113) = 55.66007 eV 1 --> A'' + e(114 -115) = 55.87351 eV 2 --> A' + e(114 -115) = 55.87351 eV 2 --> A'' + e(116 -116) = 55.99943 eV 1 --> A' + e(117 -117) = 56.00173 eV 1 --> A'' + e(118 -119) = 56.07813 eV 2 --> A' + e(118 -119) = 56.07813 eV 2 --> A'' + e(120 -120) = 56.21836 eV 1 --> A' + e(121 -122) = 56.35583 eV 2 --> A' + e(121 -122) = 56.35583 eV 2 --> A'' + e(123 -124) = 57.10363 eV 2 --> A' + e(123 -124) = 57.10363 eV 2 --> A'' + e(125 -126) = 58.71725 eV 2 --> A' + e(125 -126) = 58.71725 eV 2 --> A'' + e(127 -128) = 59.22347 eV 2 --> A' + e(127 -128) = 59.22347 eV 2 --> A'' + e(129 -130) = 59.30613 eV 2 --> 2 A' + e(131 -132) = 61.55427 eV 2 --> A' + e(131 -132) = 61.55427 eV 2 --> A'' + e(133 -134) = 61.68499 eV 2 --> A' + e(133 -134) = 61.68499 eV 2 --> A'' + e(135 -136) = 64.21934 eV 2 --> 2 A' + e(137 -137) = 64.36528 eV 1 --> A'' + e(138 -139) = 64.77845 eV 2 --> A' + e(138 -139) = 64.77845 eV 2 --> A'' + e(140 -140) = 65.08590 eV 1 --> A'' + e(141 -142) = 66.51611 eV 2 --> 2 A'' + e(143 -143) = 68.09078 eV 1 --> A' + e(144 -145) = 68.31822 eV 2 --> A' + e(144 -145) = 68.31822 eV 2 --> A'' + e(146 -146) = 68.44632 eV 1 --> A'' + e(147 -147) = 68.44770 eV 1 --> A'' + e(148 -149) = 68.81072 eV 2 --> A' + e(148 -149) = 68.81072 eV 2 --> A'' + e(150 -151) = 69.14923 eV 2 --> A' + e(150 -151) = 69.14923 eV 2 --> A'' + e(152 -153) = 69.27723 eV 2 --> A' + e(152 -153) = 69.27723 eV 2 --> A'' + e(154 -154) = 69.28017 eV 1 --> A' + e(155 -155) = 69.51995 eV 1 --> A' + e(156 -157) = 69.64038 eV 2 --> A' + e(156 -157) = 69.64038 eV 2 --> A'' + e(158 -158) = 69.78181 eV 1 --> A' + e(159 -160) = 70.68054 eV 2 --> A' + e(159 -160) = 70.68054 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00833, 0.50000, 0.00833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.82826 eV 2 --> 2 A' + e( 3 - 3) = -3.78677 eV 1 --> A' + e( 4 - 5) = -3.64492 eV 2 --> A' + e( 4 - 5) = -3.64492 eV 2 --> A'' + e( 6 - 6) = -3.50393 eV 1 --> A' + e( 7 - 8) = 1.29759 eV 2 --> A' + e( 7 - 8) = 1.29759 eV 2 --> A'' + e( 9 - 10) = 1.48621 eV 2 --> A' + e( 9 - 10) = 1.48621 eV 2 --> A'' + e( 11 - 11) = 4.54107 eV 1 --> A' + e( 12 - 13) = 4.67296 eV 2 --> A' + e( 12 - 13) = 4.67296 eV 2 --> A'' + e( 14 - 14) = 4.80636 eV 1 --> A' + e( 15 - 16) = 4.96559 eV 2 --> A' + e( 15 - 16) = 4.96559 eV 2 --> A'' + e( 17 - 18) = 5.14491 eV 2 --> A' + e( 17 - 18) = 5.14491 eV 2 --> A'' + e( 19 - 19) = 5.64804 eV 1 --> A' + e( 20 - 21) = 5.76931 eV 2 --> A' + e( 20 - 21) = 5.76931 eV 2 --> A'' + e( 22 - 22) = 5.89140 eV 1 --> A' + e( 23 - 24) = 8.84790 eV 2 --> 2 A' + e( 25 - 26) = 9.26410 eV 2 --> 2 A'' + e( 27 - 28) = 9.27760 eV 2 --> 2 A' + e( 29 - 29) = 10.28572 eV 1 --> A'' + e( 30 - 31) = 10.36802 eV 2 --> A' + e( 30 - 31) = 10.36802 eV 2 --> A'' + e( 32 - 32) = 10.46233 eV 1 --> A'' + e( 33 - 34) = 17.87475 eV 2 --> 2 A' + e( 35 - 35) = 21.29477 eV 1 --> A' + e( 36 - 37) = 21.37647 eV 2 --> A' + e( 36 - 37) = 21.37647 eV 2 --> A'' + e( 38 - 38) = 21.44065 eV 1 --> A' + e( 39 - 39) = 23.30831 eV 1 --> A'' + e( 40 - 41) = 23.43261 eV 2 --> A' + e( 40 - 41) = 23.43261 eV 2 --> A'' + e( 42 - 42) = 23.58130 eV 1 --> A'' + e( 43 - 44) = 23.69327 eV 2 --> 2 A' + e( 45 - 46) = 23.99326 eV 2 --> A' + e( 45 - 46) = 23.99326 eV 2 --> A'' + e( 47 - 48) = 24.14631 eV 2 --> A' + e( 47 - 48) = 24.14631 eV 2 --> A'' + e( 49 - 50) = 25.02702 eV 2 --> 2 A' + e( 51 - 52) = 25.02744 eV 2 --> 2 A'' + e( 53 - 53) = 25.63616 eV 1 --> A' + e( 54 - 55) = 25.71645 eV 2 --> A' + e( 54 - 55) = 25.71645 eV 2 --> A'' + e( 56 - 57) = 25.78891 eV 2 --> A' + e( 56 - 57) = 25.78891 eV 2 --> A'' + e( 58 - 59) = 25.80712 eV 2 --> A' + e( 58 - 59) = 25.80712 eV 2 --> A'' + e( 60 - 60) = 25.95829 eV 1 --> A' + e( 61 - 61) = 27.28973 eV 1 --> A' + e( 62 - 63) = 27.31578 eV 2 --> A' + e( 62 - 63) = 27.31578 eV 2 --> A'' + e( 64 - 64) = 27.36654 eV 1 --> A' + e( 65 - 65) = 32.90974 eV 1 --> A' + e( 66 - 67) = 33.08932 eV 2 --> A' + e( 66 - 67) = 33.08932 eV 2 --> A'' + e( 68 - 68) = 33.25365 eV 1 --> A' + e( 69 - 70) = 33.57695 eV 2 --> 2 A' + e( 71 - 71) = 34.22181 eV 1 --> A'' + e( 72 - 73) = 34.32246 eV 2 --> A' + e( 72 - 73) = 34.32246 eV 2 --> A'' + e( 74 - 74) = 34.41350 eV 1 --> A'' + e( 75 - 76) = 34.63434 eV 2 --> A' + e( 75 - 76) = 34.63434 eV 2 --> A'' + e( 77 - 78) = 34.92273 eV 2 --> A' + e( 77 - 78) = 34.92273 eV 2 --> A'' + e( 79 - 80) = 35.58331 eV 2 --> 2 A' + e( 81 - 81) = 38.11384 eV 1 --> A' + e( 82 - 83) = 38.16719 eV 2 --> A' + e( 82 - 83) = 38.16719 eV 2 --> A'' + e( 84 - 84) = 38.20537 eV 1 --> A' + e( 85 - 86) = 43.12837 eV 2 --> 2 A'' + e( 87 - 88) = 43.76167 eV 2 --> A' + e( 87 - 88) = 43.76167 eV 2 --> A'' + e( 89 - 90) = 44.09092 eV 2 --> A' + e( 89 - 90) = 44.09092 eV 2 --> A'' + e( 91 - 92) = 46.04876 eV 2 --> 2 A' + e( 93 - 94) = 46.10276 eV 2 --> 2 A'' + e( 95 - 95) = 46.69283 eV 1 --> A' + e( 96 - 97) = 46.70537 eV 2 --> A' + e( 96 - 97) = 46.70537 eV 2 --> A'' + e( 98 - 98) = 46.71932 eV 1 --> A' + e( 99 -100) = 49.18571 eV 2 --> 2 A' + e(101 -101) = 49.20172 eV 1 --> A' + e(102 -103) = 49.41737 eV 2 --> A' + e(102 -103) = 49.41737 eV 2 --> A'' + e(104 -104) = 49.62919 eV 1 --> A' + e(105 -106) = 54.55349 eV 2 --> 2 A'' + e(107 -108) = 54.56310 eV 2 --> 2 A' + e(109 -109) = 54.84980 eV 1 --> A' + e(110 -111) = 55.05411 eV 2 --> A' + e(110 -111) = 55.05411 eV 2 --> A'' + e(112 -112) = 55.29833 eV 1 --> A' + e(113 -113) = 55.71656 eV 1 --> A'' + e(114 -115) = 55.84988 eV 2 --> A' + e(114 -115) = 55.84988 eV 2 --> A'' + e(116 -116) = 55.94437 eV 1 --> A'' + e(117 -117) = 56.02781 eV 1 --> A' + e(118 -119) = 56.08703 eV 2 --> A' + e(118 -119) = 56.08703 eV 2 --> A'' + e(120 -120) = 56.17363 eV 1 --> A' + e(121 -122) = 56.47884 eV 2 --> A' + e(121 -122) = 56.47884 eV 2 --> A'' + e(123 -124) = 56.97794 eV 2 --> A' + e(123 -124) = 56.97794 eV 2 --> A'' + e(125 -126) = 58.81906 eV 2 --> A' + e(125 -126) = 58.81906 eV 2 --> A'' + e(127 -128) = 59.15907 eV 2 --> A' + e(127 -128) = 59.15907 eV 2 --> A'' + e(129 -130) = 59.30942 eV 2 --> 2 A' + e(131 -132) = 61.55434 eV 2 --> A' + e(131 -132) = 61.55434 eV 2 --> A'' + e(133 -134) = 61.63931 eV 2 --> A' + e(133 -134) = 61.63931 eV 2 --> A'' + e(135 -136) = 64.21697 eV 2 --> 2 A' + e(137 -137) = 64.51862 eV 1 --> A'' + e(138 -139) = 64.78415 eV 2 --> A' + e(138 -139) = 64.78415 eV 2 --> A'' + e(140 -140) = 65.00231 eV 1 --> A'' + e(141 -142) = 66.50761 eV 2 --> 2 A'' + e(143 -143) = 68.29673 eV 1 --> A' + e(144 -145) = 68.35564 eV 2 --> A' + e(144 -145) = 68.35564 eV 2 --> A'' + e(146 -146) = 68.41861 eV 1 --> A'' + e(147 -147) = 68.41952 eV 1 --> A'' + e(148 -149) = 68.75527 eV 2 --> A' + e(148 -149) = 68.75527 eV 2 --> A'' + e(150 -150) = 69.09056 eV 1 --> A' + e(151 -152) = 69.19295 eV 2 --> A' + e(151 -152) = 69.19295 eV 2 --> A'' + e(153 -154) = 69.27681 eV 2 --> A' + e(153 -154) = 69.27681 eV 2 --> A'' + e(155 -155) = 69.56873 eV 1 --> A' + e(156 -157) = 69.65093 eV 2 --> A' + e(156 -157) = 69.65093 eV 2 --> A'' + e(158 -158) = 69.74248 eV 1 --> A' + e(159 -160) = 70.71371 eV 2 --> A' + e(159 -160) = 70.71371 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00417, 0.50000, 0.00417 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.82919 eV 2 --> 2 A' + e( 3 - 3) = -3.71666 eV 1 --> A' + e( 4 - 5) = -3.64584 eV 2 --> A' + e( 4 - 5) = -3.64584 eV 2 --> A'' + e( 6 - 6) = -3.57523 eV 1 --> A' + e( 7 - 8) = 1.34591 eV 2 --> A' + e( 7 - 8) = 1.34591 eV 2 --> A'' + e( 9 - 10) = 1.44032 eV 2 --> A' + e( 9 - 10) = 1.44032 eV 2 --> A'' + e( 11 - 11) = 4.60665 eV 1 --> A' + e( 12 - 13) = 4.67279 eV 2 --> A' + e( 12 - 13) = 4.67279 eV 2 --> A'' + e( 14 - 14) = 4.73930 eV 1 --> A' + e( 15 - 16) = 5.00796 eV 2 --> A' + e( 15 - 16) = 5.00796 eV 2 --> A'' + e( 17 - 18) = 5.09773 eV 2 --> A' + e( 17 - 18) = 5.09773 eV 2 --> A'' + e( 19 - 19) = 5.70798 eV 1 --> A' + e( 20 - 21) = 5.76872 eV 2 --> A' + e( 20 - 21) = 5.76872 eV 2 --> A'' + e( 22 - 22) = 5.82967 eV 1 --> A' + e( 23 - 24) = 8.86334 eV 2 --> 2 A' + e( 25 - 26) = 9.26352 eV 2 --> 2 A'' + e( 27 - 28) = 9.26704 eV 2 --> 2 A' + e( 29 - 29) = 10.32989 eV 1 --> A'' + e( 30 - 31) = 10.37255 eV 2 --> A' + e( 30 - 31) = 10.37255 eV 2 --> A'' + e( 32 - 32) = 10.41820 eV 1 --> A'' + e( 33 - 34) = 17.87044 eV 2 --> 2 A' + e( 35 - 35) = 21.33198 eV 1 --> A' + e( 36 - 37) = 21.37066 eV 2 --> A' + e( 36 - 37) = 21.37066 eV 2 --> A'' + e( 38 - 38) = 21.40496 eV 1 --> A' + e( 39 - 39) = 23.37603 eV 1 --> A'' + e( 40 - 41) = 23.44122 eV 2 --> A' + e( 40 - 41) = 23.44122 eV 2 --> A'' + e( 42 - 42) = 23.51253 eV 1 --> A'' + e( 43 - 44) = 23.69049 eV 2 --> 2 A' + e( 45 - 46) = 24.03539 eV 2 --> A' + e( 45 - 46) = 24.03539 eV 2 --> A'' + e( 47 - 48) = 24.11227 eV 2 --> A' + e( 47 - 48) = 24.11227 eV 2 --> A'' + e( 49 - 50) = 25.02879 eV 2 --> 2 A' + e( 51 - 52) = 25.02889 eV 2 --> 2 A'' + e( 53 - 53) = 25.71656 eV 1 --> A' + e( 54 - 55) = 25.72927 eV 2 --> A' + e( 54 - 55) = 25.72927 eV 2 --> A'' + e( 56 - 57) = 25.76584 eV 2 --> A' + e( 56 - 57) = 25.76584 eV 2 --> A'' + e( 58 - 59) = 25.79959 eV 2 --> A' + e( 58 - 59) = 25.79959 eV 2 --> A'' + e( 60 - 60) = 25.87766 eV 1 --> A' + e( 61 - 61) = 27.30802 eV 1 --> A' + e( 62 - 63) = 27.32414 eV 2 --> A' + e( 62 - 63) = 27.32414 eV 2 --> A'' + e( 64 - 64) = 27.34644 eV 1 --> A' + e( 65 - 65) = 32.99928 eV 1 --> A' + e( 66 - 67) = 33.08720 eV 2 --> A' + e( 66 - 67) = 33.08720 eV 2 --> A'' + e( 68 - 68) = 33.17130 eV 1 --> A' + e( 69 - 70) = 33.57524 eV 2 --> 2 A' + e( 71 - 71) = 34.26756 eV 1 --> A'' + e( 72 - 73) = 34.31669 eV 2 --> A' + e( 72 - 73) = 34.31669 eV 2 --> A'' + e( 74 - 74) = 34.36341 eV 1 --> A'' + e( 75 - 76) = 34.70805 eV 2 --> A' + e( 75 - 76) = 34.70805 eV 2 --> A'' + e( 77 - 78) = 34.85226 eV 2 --> A' + e( 77 - 78) = 34.85226 eV 2 --> A'' + e( 79 - 80) = 35.58430 eV 2 --> 2 A' + e( 81 - 81) = 38.13822 eV 1 --> A' + e( 82 - 83) = 38.16301 eV 2 --> A' + e( 82 - 83) = 38.16301 eV 2 --> A'' + e( 84 - 84) = 38.18401 eV 1 --> A' + e( 85 - 86) = 43.14291 eV 2 --> 2 A'' + e( 87 - 88) = 43.84542 eV 2 --> A' + e( 87 - 88) = 43.84542 eV 2 --> A'' + e( 89 - 90) = 44.01019 eV 2 --> A' + e( 89 - 90) = 44.01019 eV 2 --> A'' + e( 91 - 92) = 46.06969 eV 2 --> 2 A' + e( 93 - 94) = 46.08327 eV 2 --> 2 A'' + e( 95 - 95) = 46.69871 eV 1 --> A' + e( 96 - 97) = 46.70522 eV 2 --> A' + e( 96 - 97) = 46.70522 eV 2 --> A'' + e( 98 - 98) = 46.71209 eV 1 --> A' + e( 99 -100) = 49.16201 eV 2 --> 2 A' + e(101 -101) = 49.30888 eV 1 --> A' + e(102 -103) = 49.41625 eV 2 --> A' + e(102 -103) = 49.41625 eV 2 --> A'' + e(104 -104) = 49.52267 eV 1 --> A' + e(105 -106) = 54.55851 eV 2 --> 2 A'' + e(107 -108) = 54.56091 eV 2 --> 2 A' + e(109 -109) = 54.95845 eV 1 --> A' + e(110 -111) = 55.06563 eV 2 --> A' + e(110 -111) = 55.06563 eV 2 --> A'' + e(112 -112) = 55.18295 eV 1 --> A' + e(113 -113) = 55.77325 eV 1 --> A'' + e(114 -115) = 55.83513 eV 2 --> A' + e(114 -115) = 55.83513 eV 2 --> A'' + e(116 -116) = 55.88716 eV 1 --> A'' + e(117 -117) = 56.05937 eV 1 --> A' + e(118 -119) = 56.09239 eV 2 --> A' + e(118 -119) = 56.09239 eV 2 --> A'' + e(120 -120) = 56.13225 eV 1 --> A' + e(121 -122) = 56.60273 eV 2 --> A' + e(121 -122) = 56.60273 eV 2 --> A'' + e(123 -124) = 56.85245 eV 2 --> A' + e(123 -124) = 56.85245 eV 2 --> A'' + e(125 -126) = 58.91497 eV 2 --> A' + e(125 -126) = 58.91497 eV 2 --> A'' + e(127 -128) = 59.08577 eV 2 --> A' + e(127 -128) = 59.08577 eV 2 --> A'' + e(129 -130) = 59.31138 eV 2 --> 2 A' + e(131 -132) = 61.56215 eV 2 --> A' + e(131 -132) = 61.56215 eV 2 --> A'' + e(133 -134) = 61.60396 eV 2 --> A' + e(133 -134) = 61.60396 eV 2 --> A'' + e(135 -136) = 64.21555 eV 2 --> 2 A' + e(137 -137) = 64.66016 eV 1 --> A'' + e(138 -139) = 64.78754 eV 2 --> A' + e(138 -139) = 64.78754 eV 2 --> A'' + e(140 -140) = 64.90302 eV 1 --> A'' + e(141 -142) = 66.50250 eV 2 --> 2 A'' + e(143 -144) = 68.38478 eV 2 --> A' + e(143 -144) = 68.38478 eV 2 --> A'' + e(145 -145) = 68.40153 eV 1 --> A'' + e(146 -146) = 68.40257 eV 1 --> A'' + e(147 -147) = 68.49994 eV 1 --> A' + e(148 -149) = 68.71531 eV 2 --> A' + e(148 -149) = 68.71531 eV 2 --> A'' + e(150 -150) = 68.89712 eV 1 --> A' + e(151 -152) = 69.22745 eV 2 --> A' + e(151 -152) = 69.22745 eV 2 --> A'' + e(153 -154) = 69.26889 eV 2 --> A' + e(153 -154) = 69.26889 eV 2 --> A'' + e(155 -155) = 69.61511 eV 1 --> A' + e(156 -157) = 69.65726 eV 2 --> A' + e(156 -157) = 69.65726 eV 2 --> A'' + e(158 -158) = 69.70175 eV 1 --> A' + e(159 -160) = 70.75733 eV 2 --> A' + e(159 -160) = 70.75733 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.50000, 0.00000 ) + + point group D_2d (-42m) + there are 5 classes + the character table: + + E 2S4 C2 2C2' 2s_d +A_1 1.00 1.00 1.00 1.00 1.00 +A_2 1.00 1.00 1.00 -1.00 -1.00 +B_1 1.00 -1.00 1.00 1.00 -1.00 +B_2 1.00 -1.00 1.00 -1.00 1.00 +E 2.00 0.00 -2.00 0.00 0.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 2S4 7 8 + + C2 3 + + 2C2' 2 4 + + 2s_d 5 6 + + + Band symmetry, D_2d (-42m) point group: + + e( 1 - 2) = -5.82950 eV 2 --> A_1 X_1 W_1 + e( 1 - 2) = -5.82950 eV 2 --> B_2 X_3 W_2 + e( 3 - 6) = -3.64615 eV 4 --> A_1 X_1 W_1 + e( 3 - 6) = -3.64615 eV 4 --> B_2 X_3 W_2 + e( 3 - 6) = -3.64615 eV 4 --> E X_5 W_3 + e( 7 - 10) = 1.39352 eV 4 --> A_1 X_1 W_1 + e( 7 - 10) = 1.39352 eV 4 --> A_2 X_4 W_2' + e( 7 - 10) = 1.39352 eV 4 --> E X_5 W_3 + e( 11 - 14) = 4.67273 eV 4 --> A_1 X_1 W_1 + e( 11 - 14) = 4.67273 eV 4 --> B_2 X_3 W_2 + e( 11 - 14) = 4.67273 eV 4 --> E X_5 W_3 + e( 15 - 18) = 5.05204 eV 4 --> B_1 X_2 W_1' + e( 15 - 18) = 5.05204 eV 4 --> B_2 X_3 W_2 + e( 15 - 18) = 5.05204 eV 4 --> E X_5 W_3 + e( 19 - 22) = 5.76853 eV 4 --> A_1 X_1 W_1 + e( 19 - 22) = 5.76853 eV 4 --> B_2 X_3 W_2 + e( 19 - 22) = 5.76853 eV 4 --> E X_5 W_3 + e( 23 - 24) = 8.86868 eV 2 --> A_1 X_1 W_1 + e( 23 - 24) = 8.86868 eV 2 --> B_2 X_3 W_2 + e( 25 - 28) = 9.26333 eV 4 --> 2 E X_5 W_3 + e( 29 - 32) = 10.37406 eV 4 --> A_2 X_4 W_2' + e( 29 - 32) = 10.37406 eV 4 --> B_1 X_2 W_1' + e( 29 - 32) = 10.37406 eV 4 --> E X_5 W_3 + e( 33 - 34) = 17.86900 eV 2 --> A_1 X_1 W_1 + e( 33 - 34) = 17.86900 eV 2 --> B_2 X_3 W_2 + e( 35 - 38) = 21.36872 eV 4 --> A_1 X_1 W_1 + e( 35 - 38) = 21.36872 eV 4 --> B_2 X_3 W_2 + e( 35 - 38) = 21.36872 eV 4 --> E X_5 W_3 + e( 39 - 42) = 23.44410 eV 4 --> A_2 X_4 W_2' + e( 39 - 42) = 23.44410 eV 4 --> B_1 X_2 W_1' + e( 39 - 42) = 23.44410 eV 4 --> E X_5 W_3 + e( 43 - 44) = 23.68957 eV 2 --> A_1 X_1 W_1 + e( 43 - 44) = 23.68957 eV 2 --> B_2 X_3 W_2 + e( 45 - 48) = 24.07517 eV 4 --> B_1 X_2 W_1' + e( 45 - 48) = 24.07517 eV 4 --> B_2 X_3 W_2 + e( 45 - 48) = 24.07517 eV 4 --> E X_5 W_3 + e( 49 - 52) = 25.02937 eV 4 --> 2 E X_5 W_3 + e( 53 - 56) = 25.74585 eV 4 --> A_1 X_1 W_1 + e( 53 - 56) = 25.74585 eV 4 --> A_2 X_4 W_2' + e( 53 - 56) = 25.74585 eV 4 --> E X_5 W_3 + e( 57 - 60) = 25.79706 eV 4 --> A_1 X_1 W_1 + e( 57 - 60) = 25.79706 eV 4 --> B_2 X_3 W_2 + e( 57 - 60) = 25.79706 eV 4 --> E X_5 W_3 + e( 61 - 64) = 27.32693 eV 4 --> A_1 X_1 W_1 + e( 61 - 64) = 27.32693 eV 4 --> B_2 X_3 W_2 + e( 61 - 64) = 27.32693 eV 4 --> E X_5 W_3 + e( 65 - 68) = 33.08649 eV 4 --> A_1 X_1 W_1 + e( 65 - 68) = 33.08649 eV 4 --> B_2 X_3 W_2 + e( 65 - 68) = 33.08649 eV 4 --> E X_5 W_3 + e( 69 - 70) = 33.57468 eV 2 --> A_1 X_1 W_1 + e( 69 - 70) = 33.57468 eV 2 --> B_2 X_3 W_2 + e( 71 - 74) = 34.31476 eV 4 --> A_2 X_4 W_2' + e( 71 - 74) = 34.31476 eV 4 --> B_1 X_2 W_1' + e( 71 - 74) = 34.31476 eV 4 --> E X_5 W_3 + e( 75 - 78) = 34.78069 eV 4 --> B_1 X_2 W_1' + e( 75 - 78) = 34.78069 eV 4 --> B_2 X_3 W_2 + e( 75 - 78) = 34.78069 eV 4 --> E X_5 W_3 + e( 79 - 80) = 35.58463 eV 2 --> A_1 X_1 W_1 + e( 79 - 80) = 35.58463 eV 2 --> B_2 X_3 W_2 + e( 81 - 84) = 38.16162 eV 4 --> A_1 X_1 W_1 + e( 81 - 84) = 38.16162 eV 4 --> B_2 X_3 W_2 + e( 81 - 84) = 38.16162 eV 4 --> E X_5 W_3 + e( 85 - 86) = 43.14780 eV 2 --> A_2 X_4 W_2' + e( 85 - 86) = 43.14780 eV 2 --> B_1 X_2 W_1' + e( 87 - 90) = 43.92831 eV 4 --> A_1 X_1 W_1 + e( 87 - 90) = 43.92831 eV 4 --> A_2 X_4 W_2' + e( 87 - 90) = 43.92831 eV 4 --> E X_5 W_3 + e( 91 - 94) = 46.07673 eV 4 --> 2 E X_5 W_3 + e( 95 - 98) = 46.70517 eV 4 --> A_1 X_1 W_1 + e( 95 - 98) = 46.70517 eV 4 --> B_2 X_3 W_2 + e( 95 - 98) = 46.70517 eV 4 --> E X_5 W_3 + e( 99 -100) = 49.15403 eV 2 --> A_1 X_1 W_1 + e( 99 -100) = 49.15403 eV 2 --> B_2 X_3 W_2 + e(101 -104) = 49.41588 eV 4 --> A_1 X_1 W_1 + e(101 -104) = 49.41588 eV 4 --> B_2 X_3 W_2 + e(101 -104) = 49.41588 eV 4 --> E X_5 W_3 + e(105 -108) = 54.56018 eV 4 --> 2 E X_5 W_3 + e(109 -112) = 55.06958 eV 4 --> A_1 X_1 W_1 + e(109 -112) = 55.06958 eV 4 --> B_2 X_3 W_2 + e(109 -112) = 55.06958 eV 4 --> E X_5 W_3 + e(113 -116) = 55.83011 eV 4 --> A_2 X_4 W_2' + e(113 -116) = 55.83011 eV 4 --> B_1 X_2 W_1' + e(113 -116) = 55.83011 eV 4 --> E X_5 W_3 + e(117 -120) = 56.09417 eV 4 --> A_1 X_1 W_1 + e(117 -120) = 56.09417 eV 4 --> B_2 X_3 W_2 + e(117 -120) = 56.09417 eV 4 --> E X_5 W_3 + e(121 -124) = 56.72732 eV 4 --> B_1 X_2 W_1' + e(121 -124) = 56.72732 eV 4 --> B_2 X_3 W_2 + e(121 -124) = 56.72732 eV 4 --> E X_5 W_3 + e(125 -128) = 59.00415 eV 4 --> A_1 X_1 W_1 + e(125 -128) = 59.00415 eV 4 --> A_2 X_4 W_2' + e(125 -128) = 59.00415 eV 4 --> E X_5 W_3 + e(129 -130) = 59.31204 eV 2 --> A_1 X_1 W_1 + e(129 -130) = 59.31204 eV 2 --> B_2 X_3 W_2 + e(131 -134) = 61.57845 eV 4 --> B_1 X_2 W_1' + e(131 -134) = 61.57845 eV 4 --> B_2 X_3 W_2 + e(131 -134) = 61.57845 eV 4 --> E X_5 W_3 + e(135 -136) = 64.21508 eV 2 --> A_1 X_1 W_1 + e(135 -136) = 64.21508 eV 2 --> B_2 X_3 W_2 + e(137 -140) = 64.78866 eV 4 --> A_2 X_4 W_2' + e(137 -140) = 64.78866 eV 4 --> B_1 X_2 W_1' + e(137 -140) = 64.78866 eV 4 --> E X_5 W_3 + e(141 -142) = 66.50080 eV 2 --> A_2 X_4 W_2' + e(141 -142) = 66.50080 eV 2 --> B_1 X_2 W_1' + e(143 -146) = 68.39634 eV 4 --> A_2 X_4 W_2' + e(143 -146) = 68.39634 eV 4 --> B_1 X_2 W_1' + e(143 -146) = 68.39634 eV 4 --> E X_5 W_3 + e(147 -150) = 68.70016 eV 4 --> A_1 X_1 W_1 + e(147 -150) = 68.70016 eV 4 --> B_2 X_3 W_2 + e(147 -150) = 68.70016 eV 4 --> E X_5 W_3 + e(151 -154) = 69.25265 eV 4 --> B_1 X_2 W_1' + e(151 -154) = 69.25265 eV 4 --> B_2 X_3 W_2 + e(151 -154) = 69.25265 eV 4 --> E X_5 W_3 + e(155 -158) = 69.65937 eV 4 --> A_1 X_1 W_1 + e(155 -158) = 69.65937 eV 4 --> B_2 X_3 W_2 + e(155 -158) = 69.65937 eV 4 --> E X_5 W_3 + e(159 -160) = 70.81127 eV 2 --> ? + + ************************************************************************** + + BANDS : 2m59.49s CPU 4m28.33s WALL + + + This run was terminated on: 16:45:49 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/C.upf b/example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 +0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 +0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 +0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 +0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 +0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 +0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 +0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 +0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 +0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 +1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 +1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 +1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 +1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 +1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 +1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 +1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 +1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 +1.6800 1.6900 1.7000 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