diff --git a/1_data_prepare/README.md b/1_data_prepare/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..dbcc47d8f990ef327f32ee3dbb86e8d2f0dd976d
--- /dev/null
+++ b/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/1_data_prepare/__pycache__/prepare.cpython-311.pyc b/1_data_prepare/__pycache__/prepare.cpython-311.pyc
new file mode 100644
index 0000000000000000000000000000000000000000..9a288f98e1c9bb18a45cdd61834d18d57713c834
Binary files /dev/null and b/1_data_prepare/__pycache__/prepare.cpython-311.pyc differ
diff --git a/1_data_prepare/compare_bands.py b/1_data_prepare/compare_bands.py
new file mode 100644
index 0000000000000000000000000000000000000000..d4d7ec2d38f310aee6bbc7c35e18af88fdb504ed
--- /dev/null
+++ b/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/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/element.dat
new file mode 100644
index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71
--- /dev/null
+++ b/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/element.dat
@@ -0,0 +1,16 @@
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
diff --git a/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/info.json
new file mode 100644
index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e
--- /dev/null
+++ b/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/info.json
@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}
\ No newline at end of file
diff --git a/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/lat.dat
new file mode 100644
index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1
--- /dev/null
+++ b/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/lat.dat
@@ -0,0 +1,3 @@
+0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00
+3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00
+3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00
diff --git a/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/orbital_types.dat
new file mode 100644
index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a
--- /dev/null
+++ b/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/orbital_types.dat
@@ -0,0 +1,16 @@
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
diff --git a/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/rlat.dat
new file mode 100644
index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442
--- /dev/null
+++ b/1_data_prepare/data/disp-04/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/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/site_positions.dat
new file mode 100644
index 0000000000000000000000000000000000000000..d21ccc156936261888873e5a10cf5d47c146e77e
--- /dev/null
+++ b/1_data_prepare/data/disp-04/reconstruction/aohamiltonian/site_positions.dat
@@ -0,0 +1,3 @@
+2.598827940053367348e-03 8.785454333060470633e-01 1.786004927359042593e+00 2.677572535255343222e+00 1.802157743956547487e+00 2.681815534365874498e+00 3.578585953495275529e+00 4.462877806408514836e+00 -2.453881158017264842e-03 8.835918965835548589e-01 1.786266906847417513e+00 2.689785339047654045e+00 1.789756672331310083e+00 2.680074722432356005e+00 3.571732373957305473e+00 4.443601524903815658e+00
+7.818228712289163398e-03 8.969694150786546860e-01 1.786964480949020384e+00 2.678180723015819886e+00 4.738329206186123188e-03 8.820031827320181650e-01 1.775293175678837931e+00 2.683470599882012309e+00 1.775962637219028029e+00 2.674478981191207971e+00 3.575271830198127887e+00 4.456103428813151801e+00 1.774928423297849500e+00 2.673015370433443838e+00 3.566271708589038525e+00 4.454284847622575150e+00
+-1.236950709957716776e-02 8.947198461587907437e-01 -6.800247212907605324e-03 8.846064852524144762e-01 1.771586963889581368e+00 2.683120844317588904e+00 1.793133760144769218e+00 2.694217928099660320e+00 1.774604854567848111e+00 2.678661518032359634e+00 1.783630017776072663e+00 2.702451689935891910e+00 3.556291072738462233e+00 4.465890002078791277e+00 3.558532060537132669e+00 4.467313985078864569e+00
diff --git a/1_data_prepare/data/disp-04/reconstruction/calc.py b/1_data_prepare/data/disp-04/reconstruction/calc.py
new file mode 100644
index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082
--- /dev/null
+++ b/1_data_prepare/data/disp-04/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/1_data_prepare/data/disp-04/reconstruction/hpro.log b/1_data_prepare/data/disp-04/reconstruction/hpro.log
new file mode 100644
index 0000000000000000000000000000000000000000..172318b7c6219f4872f7ed2d82f7fd845b38ba92
--- /dev/null
+++ b/1_data_prepare/data/disp-04/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 [00:17<02:40, 6.65it/s]
+ 20%|████████ | 238/1184 [00:30<01:59, 7.91it/s]
+ 30%|████████████ | 357/1184 [00:45<01:44, 7.92it/s]
+ 40%|████████████████ | 476/1184 [01:01<01:31, 7.72it/s]
+ 50%|████████████████████ | 595/1184 [01:18<01:17, 7.58it/s]
+ 60%|████████████████████████ | 714/1184 [01:32<01:00, 7.75it/s]
+ 70%|████████████████████████████▏ | 833/1184 [01:50<00:47, 7.36it/s]
+ 80%|████████████████████████████████▏ | 952/1184 [02:07<00:31, 7.30it/s]
+ 90%|████████████████████████████████████▏ | 1071/1184 [02:21<00:14, 7.60it/s]
+100%|████████████████████████████████████████| 1184/1184 [02:36<00:00, 7.58it/s]
+Done, elapsed time: 156.1s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:39
+
diff --git a/1_data_prepare/data/disp-04/scf/diamond.save/C.upf b/1_data_prepare/data/disp-04/scf/diamond.save/C.upf
new file mode 100644
index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96
--- /dev/null
+++ b/1_data_prepare/data/disp-04/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
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diff --git a/1_data_prepare/data/disp-04/scf/diamond.save/data-file-schema.xml b/1_data_prepare/data/disp-04/scf/diamond.save/data-file-schema.xml
new file mode 100644
index 0000000000000000000000000000000000000000..5398518666f1188c3fdbef04ca90d9dcfa7747c9
--- /dev/null
+++ b/1_data_prepare/data/disp-04/scf/diamond.save/data-file-schema.xml
@@ -0,0 +1,1371 @@
+
+
+
+
+ QEXSD_23.03.10
+ XML file generated by PWSCF
+ This run was terminated on: 13: 3:26 3 Mar 2026
+
+
+
+ 8
+ 1
+ 1
+ 1
+ 1
+ 8
+
+
+
+
+ scf
+ from_scratch
+ diamond
+ ../../../../pseudos
+ ./
+ false
+ true
+ true
+ low
+ 10000000
+ 1
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+ low
+ 100000
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+
+
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+ 1.201100000000000E+01
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+ |
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+ PBE
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diff --git a/1_data_prepare/data/disp-04/scf/diamond.xml b/1_data_prepare/data/disp-04/scf/diamond.xml
new file mode 100644
index 0000000000000000000000000000000000000000..5398518666f1188c3fdbef04ca90d9dcfa7747c9
--- /dev/null
+++ b/1_data_prepare/data/disp-04/scf/diamond.xml
@@ -0,0 +1,1371 @@
+
+
+
+
+ QEXSD_23.03.10
+ XML file generated by PWSCF
+ This run was terminated on: 13: 3:26 3 Mar 2026
+
+
+
+ 8
+ 1
+ 1
+ 1
+ 1
+ 8
+
+
+
+
+ scf
+ from_scratch
+ diamond
+ ../../../../pseudos
+ ./
+ false
+ true
+ true
+ low
+ 10000000
+ 1
+ 5.000000000000000E-05
+ 5.000000000000000E-04
+ 5.000000000000000E-01
+ low
+ 100000
+ false
+ false
+
+
+
+ 1.201100000000000E+01
+ C.upf
+
+
+
+
+ 4.911073046632878E-03 1.477431103058948E-02 -2.337498069057239E-02
+ 1.660210255267277E+00 1.695026534906494E+00 1.690775465753889E+00
+ 1.011571324166951E+01 1.011752653515458E+01 1.346845554565937E+01
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+ 8.433616773036098E+00 5.071024492002995E+00 5.091333998884749E+00
+ -4.637163326222896E-03 3.356082988431435E+00 3.353517151086598E+00
+ 1.669746688749857E+00 5.054032795277932E+00 5.061936644405667E+00
+ 3.375555235923196E+00 6.756284573156954E+00 3.370572237762503E+00
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+ 3.382149936920085E+00 3.354128607368160E+00 6.720416139957437E+00
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+
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+ 0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00
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+ 6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00
+ |
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+ PBE
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diff --git a/1_data_prepare/data/disp-04/scf/pw.in b/1_data_prepare/data/disp-04/scf/pw.in
new file mode 100644
index 0000000000000000000000000000000000000000..be8c8bfabd675e2d51546f9fcd3f1bdc34b8980e
--- /dev/null
+++ b/1_data_prepare/data/disp-04/scf/pw.in
@@ -0,0 +1,47 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond'
+ pseudo_dir = '../../../../pseudos'
+ outdir = './'
+/
+
+&SYSTEM
+ ibrav = 0
+ A = 2.522249888492415
+ ecutwfc = 60.0
+ nat = 16
+ ntyp = 1
+/
+
+&ELECTRONS
+ conv_thr = 1e-10
+/
+
+CELL_PARAMETERS alat
+ 0.00000000 1.41421356 1.41421356
+ 1.41421356 0.00000000 1.41421356
+ 1.41421356 1.41421356 0.00000000
+
+ATOMIC_SPECIES
+ C 12.011 C.upf
+
+ATOMIC_POSITIONS crystal
+ C -0.001002257686 -0.002465504329 0.003194079586
+ C 0.127998854572 0.122833734924 0.123464396242
+ C 0.999181287689 0.998912279113 0.501789971659
+ C 0.124083918360 0.123913414362 0.626737703376
+ C -0.003621033204 0.500281242070 0.004949412573
+ C 0.123816721790 0.628389851251 0.123450781237
+ C -0.001424028270 0.504124830427 0.499123264832
+ C 0.128232509414 0.627085104779 0.624072116771
+ C 0.498040562829 -0.000534295460 -0.000153644310
+ C 0.626513681736 0.124442729744 0.123270165448
+ C 0.500789871519 -0.000753421023 0.501529117124
+ C 0.626404511153 0.131221418667 0.622853529685
+ C 0.496420356879 0.500577421371 0.001176622217
+ C 0.625011305430 0.626990378041 0.124362221945
+ C 0.498047574635 0.499578459236 0.501748251234
+ C 0.627697968975 0.624702924757 0.621050236934
+
+K_POINTS automatic
+2 2 2 0 0 0
diff --git a/1_data_prepare/data/disp-04/scf/pw.out b/1_data_prepare/data/disp-04/scf/pw.out
new file mode 100644
index 0000000000000000000000000000000000000000..1cf45098a8935c4090051b11704a787a94e19c34
--- /dev/null
+++ b/1_data_prepare/data/disp-04/scf/pw.out
@@ -0,0 +1,520 @@
+
+ Program PWSCF v.7.2 starts on 3Mar2026 at 13: 3:15
+
+ 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
+ 10902 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
+
+ R & G space division: proc/nbgrp/npool/nimage = 8
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 188 188 52 4813 4813 719
+ Max 189 189 53 4816 4816 723
+ Sum 1507 1507 421 38517 38517 5769
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 4.7664 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= 32
+ kinetic-energy cutoff = 60.0000 Ry
+ charge density cutoff = 240.0000 Ry
+ scf convergence threshold = 1.0E-10
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ 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 1.414214 1.414214 )
+ a(2) = ( 1.414214 0.000000 1.414214 )
+ a(3) = ( 1.414214 1.414214 0.000000 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( -0.353553 0.353553 0.353553 )
+ b(2) = ( 0.353553 -0.353553 0.353553 )
+ b(3) = ( 0.353553 0.353553 -0.353553 )
+
+
+ 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)
+
+ No symmetry found
+
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 C tau( 1) = ( 0.0010304 0.0030997 -0.0049042 )
+ 2 C tau( 2) = ( 0.3483182 0.3556227 0.3547308 )
+ 3 C tau( 3) = ( 2.1223135 2.1226939 2.8257310 )
+ 4 C tau( 4) = ( 1.0615810 1.0618221 0.3507212 )
+ 5 C tau( 5) = ( 0.7145040 0.0018786 0.7023836 )
+ 6 C tau( 6) = ( 1.0632632 0.3496891 1.0637807 )
+ 7 C tau( 7) = ( 1.4188071 0.7038530 0.7109263 )
+ 8 C tau( 8) = ( 1.7694035 1.0639194 1.0681804 )
+ 9 C tau( 9) = ( -0.0009729 0.7041184 0.7035801 )
+ 10 C tau( 10) = ( 0.3503189 1.0603545 1.0620127 )
+ 11 C tau( 11) = ( 0.7082038 1.4174931 0.7071583 )
+ 12 C tau( 12) = ( 1.0664230 1.7667177 1.0714449 )
+ 13 C tau( 13) = ( 0.7095874 0.7037084 1.4099678 )
+ 14 C tau( 14) = ( 1.0625730 1.0597742 1.7705978 )
+ 15 C tau( 15) = ( 1.4160898 1.4139248 1.4108563 )
+ 16 C tau( 16) = ( 1.7617610 1.7659966 1.7711623 )
+
+ number of k points= 14
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
+ k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481
+ k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481
+ k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481
+ k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481
+ k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481
+ k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481
+ k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481
+ k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481
+ k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481
+ k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481
+ k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481
+ k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481
+ k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481
+
+ Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48)
+
+ Estimated max dynamical RAM per process > 10.30 MB
+
+ Estimated total dynamical RAM > 82.36 MB
+
+ Initial potential from superposition of free atoms
+
+ starting charge 63.9993, renormalised to 64.0000
+ Starting wfcs are 64 randomized atomic wfcs
+
+ total cpu time spent up to now is 0.5 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-02, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 1.3 secs
+
+ total energy = -192.47351707 Ry
+ estimated scf accuracy < 0.86172408 Ry
+
+ iteration # 2 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.35E-03, avg # of iterations = 1.9
+
+ total cpu time spent up to now is 1.9 secs
+
+ total energy = -192.52411496 Ry
+ estimated scf accuracy < 0.03001606 Ry
+
+ iteration # 3 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 4.69E-05, avg # of iterations = 3.4
+
+ total cpu time spent up to now is 2.9 secs
+
+ total energy = -192.53598958 Ry
+ estimated scf accuracy < 0.00067032 Ry
+
+ iteration # 4 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.05E-06, avg # of iterations = 5.4
+
+ total cpu time spent up to now is 4.1 secs
+
+ total energy = -192.53673252 Ry
+ estimated scf accuracy < 0.00008294 Ry
+
+ iteration # 5 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.30E-07, avg # of iterations = 3.4
+
+ total cpu time spent up to now is 4.9 secs
+
+ total energy = -192.53675558 Ry
+ estimated scf accuracy < 0.00000637 Ry
+
+ iteration # 6 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 9.95E-09, avg # of iterations = 4.4
+
+ total cpu time spent up to now is 5.9 secs
+
+ total energy = -192.53675860 Ry
+ estimated scf accuracy < 0.00000045 Ry
+
+ iteration # 7 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 7.09E-10, avg # of iterations = 4.9
+
+ total cpu time spent up to now is 6.9 secs
+
+ total energy = -192.53675883 Ry
+ estimated scf accuracy < 0.00000003 Ry
+
+ iteration # 8 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 4.41E-11, avg # of iterations = 5.0
+
+ total cpu time spent up to now is 8.1 secs
+
+ total energy = -192.53675883 Ry
+ estimated scf accuracy < 0.00000002 Ry
+
+ iteration # 9 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 3.52E-11, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 8.9 secs
+
+ total energy = -192.53675884 Ry
+ estimated scf accuracy < 7.5E-10 Ry
+
+ iteration # 10 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.18E-12, avg # of iterations = 3.9
+
+ total cpu time spent up to now is 9.8 secs
+
+ total energy = -192.53675884 Ry
+ estimated scf accuracy < 3.8E-10 Ry
+
+ iteration # 11 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 5.90E-13, avg # of iterations = 2.1
+
+ total cpu time spent up to now is 10.6 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev):
+
+ -8.1355 -2.4917 -2.3747 -2.3111 -2.2777 -0.1419 -0.0759 -0.0109
+ 0.0928 0.4671 0.5320 0.5593 0.6060 0.6628 0.6728 6.9524
+ 7.0148 7.0370 7.0514 7.1049 7.1305 10.2871 10.3766 10.4488
+ 10.5199 10.6364 10.6883 10.7241 10.7862 13.1279 13.3681 13.6164
+
+ k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev):
+
+ -7.3693 -5.1252 -2.4392 -2.3754 -2.3232 -1.5836 -1.5127 -1.4780
+ 1.2349 1.3069 1.3646 3.0102 3.1010 3.1170 4.0441 5.7434
+ 5.8022 5.8325 7.6175 7.6720 7.7132 8.3826 8.4634 8.5314
+ 9.2598 9.3196 9.3685 9.7200 10.9151 11.1202 12.1786 12.3985
+
+ k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev):
+
+ -7.1154 -4.1209 -3.5627 -3.4538 -3.4300 -3.3436 1.0118 1.0995
+ 1.1510 1.2187 2.6979 2.7868 2.8368 2.9309 5.4601 5.5096
+ 5.5789 5.6217 6.1688 7.5399 7.6466 7.7228 7.7989 8.0135
+ 8.0852 10.2728 10.3524 10.3986 10.5679 10.7274 10.8349 11.2048
+
+ k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev):
+
+ -6.1113 -5.4198 -5.2944 -3.2104 -3.1439 -0.7351 -0.6320 -0.5008
+ 1.5248 1.6727 2.4392 3.9823 4.5829 4.6398 5.4836 5.6480
+ 5.9919 6.0395 6.1091 6.2407 7.3330 7.4714 7.7215 8.4532
+ 8.5977 8.6251 8.7167 9.3876 9.5541 9.8853 10.0860 11.9254
+
+ k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev):
+
+ -7.3698 -5.1227 -2.4414 -2.3774 -2.3317 -1.5841 -1.5243 -1.4786
+ 1.2413 1.3185 1.4066 3.0361 3.1233 3.1607 4.0054 5.6927
+ 5.7456 5.7685 7.6197 7.7183 7.7428 8.3199 8.4109 8.4553
+ 9.2866 9.3976 9.4244 9.6572 10.8736 11.1934 12.1716 12.4963
+
+ k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev):
+
+ -7.3696 -5.1226 -2.4459 -2.3961 -2.3395 -1.5764 -1.5409 -1.4788
+ 1.3038 1.3584 1.4224 3.1383 3.1616 3.2180 3.9256 5.5849
+ 5.6040 5.6526 7.6926 7.7740 7.7919 8.2094 8.2476 8.3494
+ 9.3944 9.4752 9.5026 9.5367 10.9808 11.1845 12.3068 12.5294
+
+ k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev):
+
+ -7.3700 -5.1218 -2.4676 -2.3694 -2.3302 -1.5962 -1.5200 -1.4773
+ 1.2590 1.3580 1.4189 3.0899 3.1474 3.1975 3.9572 5.5931
+ 5.6725 5.7220 7.6812 7.7151 7.7975 8.1855 8.3604 8.4092
+ 9.3673 9.4208 9.4962 9.5812 10.9096 11.2104 12.2231 12.5406
+
+ k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev):
+
+ -7.1151 -4.1228 -3.5799 -3.4461 -3.4226 -3.3396 1.0270 1.0816
+ 1.1753 1.2008 2.6807 2.7960 2.8352 2.9385 5.4592 5.4957
+ 5.5878 5.6187 6.1688 7.5243 7.6530 7.7090 7.8146 8.0484
+ 8.0597 10.3126 10.3515 10.4252 10.5182 10.7375 10.8042 11.2173
+
+ k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev):
+
+ -7.1152 -4.1221 -3.5903 -3.4332 -3.3983 -3.3662 1.0477 1.0911
+ 1.1212 1.2149 2.6644 2.7973 2.8649 2.9271 5.4990 5.5272
+ 5.5610 5.5890 6.1771 7.5423 7.6383 7.7302 7.8124 7.9594
+ 8.1284 10.1570 10.3332 10.5043 10.5716 10.7083 10.9111 11.1516
+
+ k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev):
+
+ -6.1112 -5.4218 -5.2920 -3.2002 -3.1619 -0.7150 -0.6342 -0.5396
+ 1.5894 1.7361 2.3743 3.9573 4.6875 4.7103 5.4264 5.5281
+ 6.0102 6.0452 6.0639 6.2008 7.3759 7.5153 7.6149 8.4362
+ 8.5277 8.6035 8.7127 9.4557 9.6442 9.8508 10.0207 12.0765
+
+ k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev):
+
+ -6.1135 -5.4042 -5.3068 -3.2029 -3.1586 -0.7181 -0.6399 -0.5144
+ 1.5288 1.7339 2.4032 3.9648 4.6461 4.6685 5.4492 5.5831
+ 6.0178 6.0547 6.0847 6.2026 7.3274 7.5206 7.6692 8.4142
+ 8.5918 8.6185 8.7009 9.4551 9.5465 9.9128 10.0347 12.0088
+
+ k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev):
+
+ -6.1093 -5.4044 -5.3149 -3.1915 -3.1623 -0.7318 -0.5959 -0.5518
+ 1.5893 1.6693 2.4072 3.9700 4.6409 4.6677 5.5023 5.5454
+ 5.9825 6.0432 6.0831 6.2332 7.3771 7.4622 7.6679 8.4879
+ 8.5499 8.6346 8.6861 9.4371 9.6077 9.8165 10.0808 11.9949
+
+ k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev):
+
+ -6.1117 -5.4120 -5.3022 -3.2111 -3.1390 -0.7460 -0.5748 -0.5343
+ 1.5241 1.5877 2.4848 3.9942 4.5090 4.6049 5.6049 5.6455
+ 6.0286 6.0579 6.1217 6.2227 7.3457 7.4017 7.7959 8.4988
+ 8.5457 8.6834 8.7192 9.3219 9.5205 9.9717 10.0599 11.8264
+
+ k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev):
+
+ -6.1112 -5.4104 -5.3044 -3.2141 -3.1507 -0.7024 -0.6517 -0.5476
+ 1.6630 1.7474 2.3312 3.9408 4.7381 4.7806 5.3444 5.4957
+ 6.0007 6.0326 6.0735 6.1644 7.4470 7.5088 7.5510 8.3242
+ 8.5114 8.6019 8.7696 9.5640 9.6779 9.8227 9.9341 12.1682
+
+ highest occupied level (ev): 13.6164
+
+! total energy = -192.53675884 Ry
+ estimated scf accuracy < 9.5E-12 Ry
+
+ The total energy is the sum of the following terms:
+ one-electron contribution = 65.97910508 Ry
+ hartree contribution = 15.46364463 Ry
+ xc contribution = -69.42420573 Ry
+ ewald contribution = -204.55530282 Ry
+
+ convergence has been achieved in 11 iterations
+
+ Forces acting on atoms (cartesian axes, Ry/au):
+
+ atom 1 type 1 force = -0.00239016 -0.02240305 0.02730586
+ atom 2 type 1 force = 0.03281538 -0.00782057 -0.01394599
+ atom 3 type 1 force = 0.00087796 0.00189169 0.02936453
+ atom 4 type 1 force = 0.00172045 -0.00113391 0.01954371
+ atom 5 type 1 force = -0.03179597 -0.00699745 0.02274312
+ atom 6 type 1 force = -0.00428578 0.02015372 -0.02421333
+ atom 7 type 1 force = -0.01833910 0.02329846 -0.00868784
+ atom 8 type 1 force = 0.01209469 -0.01325418 -0.04540035
+ atom 9 type 1 force = 0.00352160 0.01272194 0.02944477
+ atom 10 type 1 force = 0.02603268 -0.00170557 -0.01821860
+ atom 11 type 1 force = -0.00173292 -0.01805034 0.00806201
+ atom 12 type 1 force = -0.02845004 0.00489051 -0.05382918
+ atom 13 type 1 force = -0.01929795 0.01099747 0.02553624
+ atom 14 type 1 force = -0.00837606 -0.00724984 -0.02511316
+ atom 15 type 1 force = -0.00151704 -0.00400372 0.03702951
+ atom 16 type 1 force = 0.03912226 0.00866484 -0.00962129
+ The non-local contrib. to forces
+ atom 1 type 1 force = -0.00346336 -0.01368803 0.01880201
+ atom 2 type 1 force = 0.02514317 -0.00678595 -0.00917771
+ atom 3 type 1 force = 0.00312393 0.00088171 0.01844269
+ atom 4 type 1 force = 0.00029765 -0.00003714 0.01384893
+ atom 5 type 1 force = -0.02355293 -0.00754315 0.02079926
+ atom 6 type 1 force = -0.00278610 0.01522917 -0.01651281
+ atom 7 type 1 force = -0.01253881 0.01262764 -0.01153518
+ atom 8 type 1 force = 0.00228435 -0.01382270 -0.02777008
+ atom 9 type 1 force = 0.00587856 0.01025537 0.01794424
+ atom 10 type 1 force = 0.01580435 -0.00063073 -0.00797577
+ atom 11 type 1 force = -0.00380493 -0.01530724 0.00515178
+ atom 12 type 1 force = -0.02093640 0.00407786 -0.04173516
+ atom 13 type 1 force = -0.00983474 0.00939895 0.01761922
+ atom 14 type 1 force = -0.00428989 -0.00138406 -0.01439209
+ atom 15 type 1 force = -0.00174324 0.00161318 0.02392515
+ atom 16 type 1 force = 0.03033433 0.00504740 -0.00742845
+ The ionic contribution to forces
+ atom 1 type 1 force = 0.09119832 -0.10212034 0.14988771
+ atom 2 type 1 force = 0.12211047 -0.08747064 0.02637864
+ atom 3 type 1 force = -0.00884579 -0.06363990 0.06785004
+ atom 4 type 1 force = 0.07058515 -0.02955437 0.15265941
+ atom 5 type 1 force = -0.17488574 -0.00757588 -0.05216607
+ atom 6 type 1 force = -0.10897942 0.10521315 -0.07240655
+ atom 7 type 1 force = -0.05203607 0.22069836 -0.01685141
+ atom 8 type 1 force = 0.04093150 0.04133135 -0.22220020
+ atom 9 type 1 force = -0.02473288 -0.01687577 0.08531413
+ atom 10 type 1 force = 0.11898571 -0.06171927 -0.01422038
+ atom 11 type 1 force = 0.10301426 -0.02353303 0.05035053
+ atom 12 type 1 force = -0.08405980 -0.00354988 -0.11552692
+ atom 13 type 1 force = -0.07512737 0.06282475 0.06430480
+ atom 14 type 1 force = -0.10454777 -0.05049185 -0.09559420
+ atom 15 type 1 force = -0.02425956 -0.07195174 0.04367564
+ atom 16 type 1 force = 0.11064900 0.08841508 -0.05145518
+ The local contribution to forces
+ atom 1 type 1 force = -0.08984048 0.09253273 -0.13997579
+ atom 2 type 1 force = -0.11271164 0.08576766 -0.03167928
+ atom 3 type 1 force = 0.00648689 0.06413693 -0.05584793
+ atom 4 type 1 force = -0.06864969 0.02825411 -0.14589375
+ atom 5 type 1 force = 0.16477926 0.00791334 0.05493792
+ atom 6 type 1 force = 0.10697312 -0.09934303 0.06359785
+ atom 7 type 1 force = 0.04530222 -0.20845700 0.01953752
+ atom 8 type 1 force = -0.03066189 -0.04094733 0.20232536
+ atom 9 type 1 force = 0.02225213 0.01976782 -0.07242142
+ atom 10 type 1 force = -0.10789341 0.06030373 0.00337337
+ atom 11 type 1 force = -0.10061105 0.02029894 -0.04682453
+ atom 12 type 1 force = 0.07536491 0.00475374 0.10113920
+ atom 13 type 1 force = 0.06497354 -0.06074909 -0.05519030
+ atom 14 type 1 force = 0.10024565 0.04439797 0.08355482
+ atom 15 type 1 force = 0.02429820 0.06584605 -0.02893474
+ atom 16 type 1 force = -0.10022906 -0.08442294 0.04829994
+ The core correction contribution to forces
+ atom 1 type 1 force = -0.00028479 0.00087323 -0.00140881
+ atom 2 type 1 force = -0.00172766 0.00066833 0.00053133
+ atom 3 type 1 force = 0.00011263 0.00051285 -0.00108120
+ atom 4 type 1 force = -0.00051218 0.00020407 -0.00107189
+ atom 5 type 1 force = 0.00186403 0.00020775 -0.00082757
+ atom 6 type 1 force = 0.00050803 -0.00094636 0.00110878
+ atom 7 type 1 force = 0.00093432 -0.00157147 0.00016181
+ atom 8 type 1 force = -0.00045947 0.00018417 0.00224511
+ atom 9 type 1 force = 0.00012313 -0.00042535 -0.00139230
+ atom 10 type 1 force = -0.00086513 0.00034167 0.00060437
+ atom 11 type 1 force = -0.00033169 0.00049195 -0.00061562
+ atom 12 type 1 force = 0.00118139 -0.00039106 0.00229370
+ atom 13 type 1 force = 0.00069104 -0.00047743 -0.00119698
+ atom 14 type 1 force = 0.00021677 0.00022815 0.00131836
+ atom 15 type 1 force = 0.00018766 0.00048872 -0.00163630
+ atom 16 type 1 force = -0.00163246 -0.00037510 0.00096266
+ The Hubbard contrib. to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 5 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 6 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 7 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 8 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 9 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 10 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 11 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 12 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 13 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 14 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 15 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 16 type 1 force = 0.00000000 0.00000000 0.00000000
+ The SCF correction term to forces
+ atom 1 type 1 force = 0.00000018 -0.00000065 0.00000073
+ atom 2 type 1 force = 0.00000105 0.00000003 0.00000101
+ atom 3 type 1 force = 0.00000032 0.00000010 0.00000090
+ atom 4 type 1 force = -0.00000046 -0.00000058 0.00000100
+ atom 5 type 1 force = -0.00000058 0.00000048 -0.00000044
+ atom 6 type 1 force = -0.00000139 0.00000079 -0.00000061
+ atom 7 type 1 force = -0.00000075 0.00000092 -0.00000060
+ atom 8 type 1 force = 0.00000023 0.00000033 -0.00000055
+ atom 9 type 1 force = 0.00000066 -0.00000012 0.00000011
+ atom 10 type 1 force = 0.00000118 -0.00000097 -0.00000021
+ atom 11 type 1 force = 0.00000051 -0.00000097 -0.00000018
+ atom 12 type 1 force = -0.00000013 -0.00000015 -0.00000002
+ atom 13 type 1 force = -0.00000040 0.00000030 -0.00000051
+ atom 14 type 1 force = -0.00000080 -0.00000005 -0.00000006
+ atom 15 type 1 force = -0.00000009 0.00000006 -0.00000026
+ atom 16 type 1 force = 0.00000047 0.00000040 -0.00000027
+
+ Total force = 0.144670 Total SCF correction = 0.000004
+
+ Writing all to output data dir ./diamond.save/
+
+ init_run : 0.39s CPU 0.48s WALL ( 1 calls)
+ electrons : 8.81s CPU 10.08s WALL ( 1 calls)
+ forces : 0.12s CPU 0.12s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.37s CPU 0.45s WALL ( 1 calls)
+ potinit : 0.01s CPU 0.01s WALL ( 1 calls)
+ hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 7.98s CPU 9.07s WALL ( 11 calls)
+ sum_band : 0.76s CPU 0.92s WALL ( 11 calls)
+ v_of_rho : 0.05s CPU 0.06s WALL ( 12 calls)
+ mix_rho : 0.01s CPU 0.01s WALL ( 11 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.15s CPU 0.17s WALL ( 336 calls)
+ init_us_2:cp : 0.15s CPU 0.17s WALL ( 336 calls)
+ cegterg : 7.64s CPU 8.71s WALL ( 154 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.66s CPU 0.67s WALL ( 693 calls)
+ h_psi : 6.02s CPU 7.13s WALL ( 707 calls)
+ g_psi : 0.02s CPU 0.02s WALL ( 539 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.68s CPU 0.74s WALL ( 707 calls)
+ vloc_psi : 4.48s CPU 5.51s WALL ( 707 calls)
+ add_vuspsi : 0.81s CPU 0.83s WALL ( 707 calls)
+
+ General routines
+ calbec : 0.74s CPU 0.80s WALL ( 763 calls)
+ fft : 0.03s CPU 0.04s WALL ( 130 calls)
+ ffts : 0.00s CPU 0.00s WALL ( 11 calls)
+ fftw : 4.76s CPU 5.86s WALL ( 38668 calls)
+
+ Parallel routines
+
+ PWSCF : 9.36s CPU 10.78s WALL
+
+
+ This run was terminated on: 13: 3:26 3Mar2026
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/1_data_prepare/data/disp-04/scf/pw2bgw.in b/1_data_prepare/data/disp-04/scf/pw2bgw.in
new file mode 100644
index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3
--- /dev/null
+++ b/1_data_prepare/data/disp-04/scf/pw2bgw.in
@@ -0,0 +1,14 @@
+&input_pw2bgw
+ prefix = 'diamond'
+ real_or_complex = 2
+ wfng_flag = .false.
+ wfng_file = 'WFN'
+ rhog_flag = .false.
+ rhog_file = 'RHO'
+ vxcg_flag = .false.
+ vxcg_file = 'VXC'
+ vscg_flag = .true.
+ vscg_file = 'VSC'
+ vkbg_flag = .false.
+ vkbg_file = 'VKB'
+/
diff --git a/1_data_prepare/data/disp-04/scf/pw2bgw.out b/1_data_prepare/data/disp-04/scf/pw2bgw.out
new file mode 100644
index 0000000000000000000000000000000000000000..1eb6b38c81ae17190d334cef1b906eda2a11796e
--- /dev/null
+++ b/1_data_prepare/data/disp-04/scf/pw2bgw.out
@@ -0,0 +1,57 @@
+
+ Program PW2BGW v.7.2 starts on 1Mar2026 at 11:40:20
+
+ 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 8 processors
+
+ MPI processes distributed on 1 nodes
+ R & G space division: proc/nbgrp/npool/nimage = 8
+ 14202 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
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 188 188 52 4813 4813 719
+ Max 189 189 53 4816 4816 723
+ Sum 1507 1507 421 38517 38517 5769
+
+ Using Slab Decomposition
+
+ Reading collected, re-writing distributed wavefunctions
+
+ NLCC is present
+
+ call write_vscg
+ done write_vscg
+
+
+ write_vscg : 0.00s CPU 0.00s WALL ( 1 calls)
+
+ PW2BGW : 0.06s CPU 0.08s WALL
+
+
+ This run was terminated on: 11:40:21 1Mar2026
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/1_data_prepare/data/disp-15/reconstruction/calc.py b/1_data_prepare/data/disp-15/reconstruction/calc.py
new file mode 100644
index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082
--- /dev/null
+++ b/1_data_prepare/data/disp-15/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/1_data_prepare/data/disp-15/reconstruction/hpro.log b/1_data_prepare/data/disp-15/reconstruction/hpro.log
new file mode 100644
index 0000000000000000000000000000000000000000..a1677d2949a8ce707fcca6d83a9181c8de8dcea5
--- /dev/null
+++ b/1_data_prepare/data/disp-15/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 [00:19<02:51, 6.22it/s]
+ 20%|████████ | 238/1184 [00:32<02:04, 7.57it/s]
+ 30%|████████████ | 357/1184 [00:47<01:47, 7.69it/s]
+ 40%|████████████████ | 476/1184 [01:02<01:31, 7.76it/s]
+ 50%|████████████████████ | 595/1184 [01:19<01:17, 7.56it/s]
+ 60%|████████████████████████ | 714/1184 [01:34<01:01, 7.70it/s]
+ 70%|████████████████████████████▏ | 833/1184 [01:52<00:48, 7.23it/s]
+ 80%|████████████████████████████████▏ | 952/1184 [02:10<00:32, 7.05it/s]
+ 90%|████████████████████████████████████▏ | 1071/1184 [02:24<00:15, 7.40it/s]
+100%|████████████████████████████████████████| 1184/1184 [02:39<00:00, 7.42it/s]
+Done, elapsed time: 159.7s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:43
+
diff --git a/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/element.dat
new file mode 100644
index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71
--- /dev/null
+++ b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/element.dat
@@ -0,0 +1,16 @@
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
diff --git a/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/orbital_types.dat
new file mode 100644
index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a
--- /dev/null
+++ b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/orbital_types.dat
@@ -0,0 +1,16 @@
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
diff --git a/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/rlat.dat
new file mode 100644
index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442
--- /dev/null
+++ b/1_data_prepare/data/disp-17/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/1_data_prepare/data/disp-17/reconstruction/calc.py b/1_data_prepare/data/disp-17/reconstruction/calc.py
new file mode 100644
index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082
--- /dev/null
+++ b/1_data_prepare/data/disp-17/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/1_data_prepare/data/disp-17/reconstruction/hpro.log b/1_data_prepare/data/disp-17/reconstruction/hpro.log
new file mode 100644
index 0000000000000000000000000000000000000000..02a7e7a29cc0351b27e0cf3c7db0e802d9578971
--- /dev/null
+++ b/1_data_prepare/data/disp-17/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 [00:19<02:50, 6.23it/s]
+ 20%|████████ | 238/1184 [00:32<02:04, 7.58it/s]
+ 30%|████████████ | 357/1184 [00:47<01:48, 7.64it/s]
+ 40%|████████████████ | 476/1184 [01:03<01:32, 7.68it/s]
+ 50%|████████████████████ | 595/1184 [01:19<01:18, 7.52it/s]
+ 60%|████████████████████████ | 714/1184 [01:34<01:01, 7.68it/s]
+ 70%|████████████████████████████▏ | 833/1184 [01:52<00:48, 7.26it/s]
+ 80%|████████████████████████████████▏ | 952/1184 [02:09<00:32, 7.21it/s]
+ 90%|████████████████████████████████████▏ | 1071/1184 [02:23<00:15, 7.52it/s]
+100%|████████████████████████████████████████| 1184/1184 [02:39<00:00, 7.42it/s]
+Done, elapsed time: 159.7s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:43
+
diff --git a/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/element.dat
new file mode 100644
index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71
--- /dev/null
+++ b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/element.dat
@@ -0,0 +1,16 @@
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
diff --git a/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/info.json
new file mode 100644
index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e
--- /dev/null
+++ b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/info.json
@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}
\ No newline at end of file
diff --git a/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/lat.dat
new file mode 100644
index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1
--- /dev/null
+++ b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/lat.dat
@@ -0,0 +1,3 @@
+0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00
+3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00
+3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00
diff --git a/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/orbital_types.dat
new file mode 100644
index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a
--- /dev/null
+++ b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/orbital_types.dat
@@ -0,0 +1,16 @@
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
diff --git a/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/rlat.dat
new file mode 100644
index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442
--- /dev/null
+++ b/1_data_prepare/data/disp-28/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/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/site_positions.dat
new file mode 100644
index 0000000000000000000000000000000000000000..a5875379d8f8e606f38ddc70355a315f717cc942
--- /dev/null
+++ b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/site_positions.dat
@@ -0,0 +1,3 @@
+2.757229447150943979e-02 9.014009336097558167e-01 1.778251206161655329e+00 2.648295958850425791e+00 1.816076865811473207e+00 2.699782987244576660e+00 3.567310576307339609e+00 4.449593256018351539e+00 1.699497744599762824e-03 9.063450487351750740e-01 1.755319937060094482e+00 2.693247860174366792e+00 1.777096712733029271e+00 2.665137419158399190e+00 3.555354693166296709e+00 4.458841377746764145e+00
+-8.708236321393740889e-03 8.717072858335477292e-01 1.760827644088537092e+00 2.676095433004950674e+00 1.424094697825673168e-02 9.334562258702286952e-01 1.744144911909646600e+00 2.656964632230085943e+00 1.799390781476561507e+00 2.677184230729574121e+00 3.562677371046269581e+00 4.504672522083773778e+00 1.828221782934238204e+00 2.656847918392144070e+00 3.572112484381380515e+00 4.471858142228883892e+00
+8.021769415476713572e-03 9.215112698983808359e-01 1.609529529822124536e-02 8.914764295300464658e-01 1.782749190094719438e+00 2.691984307465073556e+00 1.751546588983947439e+00 2.669640859199629013e+00 1.781385035515258286e+00 2.615986001334948075e+00 1.747209156594695445e+00 2.711812853810798618e+00 3.571460021429616827e+00 4.449675906554391602e+00 3.571817217142513101e+00 4.494469385362675595e+00
diff --git a/1_data_prepare/data/disp-28/reconstruction/calc.py b/1_data_prepare/data/disp-28/reconstruction/calc.py
new file mode 100644
index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082
--- /dev/null
+++ b/1_data_prepare/data/disp-28/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/1_data_prepare/data/disp-28/reconstruction/hpro.log b/1_data_prepare/data/disp-28/reconstruction/hpro.log
new file mode 100644
index 0000000000000000000000000000000000000000..76f0b1f39c7c1407cacc19979716cb5167366a9e
--- /dev/null
+++ b/1_data_prepare/data/disp-28/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 1192 blocks
+ 10%|████ | 120/1192 [00:12<01:53, 9.43it/s]
+ 20%|████████ | 240/1192 [00:28<01:56, 8.15it/s]
+ 30%|████████████ | 360/1192 [00:44<01:43, 8.03it/s]
+ 40%|████████████████ | 480/1192 [01:00<01:31, 7.80it/s]
+ 50%|████████████████████▏ | 600/1192 [01:16<01:17, 7.60it/s]
+ 60%|████████████████████████▏ | 720/1192 [01:30<00:59, 8.00it/s]
+ 70%|████████████████████████████▏ | 840/1192 [01:48<00:47, 7.43it/s]
+ 81%|████████████████████████████████▏ | 960/1192 [02:07<00:33, 7.00it/s]
+ 91%|████████████████████████████████████▏ | 1080/1192 [02:23<00:15, 7.17it/s]
+100%|████████████████████████████████████████| 1192/1192 [02:37<00:00, 7.56it/s]
+Done, elapsed time: 157.6s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:41
+
diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/C.upf b/1_data_prepare/data/disp-28/scf/diamond.save/C.upf
new file mode 100644
index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96
--- /dev/null
+++ b/1_data_prepare/data/disp-28/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
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diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/data-file-schema.xml b/1_data_prepare/data/disp-28/scf/diamond.save/data-file-schema.xml
new file mode 100644
index 0000000000000000000000000000000000000000..f8705cfc7bcf3c3b99ff1aabf892a6ae0d6629e1
--- /dev/null
+++ b/1_data_prepare/data/disp-28/scf/diamond.save/data-file-schema.xml
@@ -0,0 +1,1371 @@
+
+
+
+
+ QEXSD_23.03.10
+ XML file generated by PWSCF
+ This run was terminated on: 13: 8:24 3 Mar 2026
+
+
+
+ 8
+ 1
+ 1
+ 1
+ 1
+ 8
+
+
+
+
+ scf
+ from_scratch
+ diamond
+ ../../../../pseudos
+ ./
+ false
+ true
+ true
+ low
+ 10000000
+ 1
+ 5.000000000000000E-05
+ 5.000000000000000E-04
+ 5.000000000000000E-01
+ low
+ 100000
+ false
+ false
+
+
+
+ 1.201100000000000E+01
+ C.upf
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diff --git a/1_data_prepare/data/disp-28/scf/diamond.xml b/1_data_prepare/data/disp-28/scf/diamond.xml
new file mode 100644
index 0000000000000000000000000000000000000000..f8705cfc7bcf3c3b99ff1aabf892a6ae0d6629e1
--- /dev/null
+++ b/1_data_prepare/data/disp-28/scf/diamond.xml
@@ -0,0 +1,1371 @@
+
+
+
+
+ QEXSD_23.03.10
+ XML file generated by PWSCF
+ This run was terminated on: 13: 8:24 3 Mar 2026
+
+
+
+ 8
+ 1
+ 1
+ 1
+ 1
+ 8
+
+
+
+
+ scf
+ from_scratch
+ diamond
+ ../../../../pseudos
+ ./
+ false
+ true
+ true
+ low
+ 10000000
+ 1
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+ 5.000000000000000E-01
+ low
+ 100000
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diff --git a/1_data_prepare/data/disp-28/scf/pw.in b/1_data_prepare/data/disp-28/scf/pw.in
new file mode 100644
index 0000000000000000000000000000000000000000..92ed3d2d8571193edceebd90346075794a3b71eb
--- /dev/null
+++ b/1_data_prepare/data/disp-28/scf/pw.in
@@ -0,0 +1,47 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond'
+ pseudo_dir = '../../../../pseudos'
+ outdir = './'
+/
+
+&SYSTEM
+ ibrav = 0
+ A = 2.522249888492415
+ ecutwfc = 60.0
+ nat = 16
+ ntyp = 1
+/
+
+&ELECTRONS
+ conv_thr = 1e-10
+/
+
+CELL_PARAMETERS alat
+ 0.00000000 1.41421356 1.41421356
+ 1.41421356 0.00000000 1.41421356
+ 1.41421356 1.41421356 0.00000000
+
+ATOMIC_SPECIES
+ C 12.011 C.upf
+
+ATOMIC_POSITIONS crystal
+ C -0.003961138407 0.006210022461 0.001519804982
+ C 0.125009478931 0.133334022748 0.119371593789
+ C 0.999813811778 1.004698466133 0.493830047268
+ C 0.128858411028 0.121064894299 0.621378604593
+ C -0.002675459595 0.502464972137 0.006667875347
+ C 0.129752950194 0.624938473745 0.131939291597
+ C -0.010039119072 0.501081056304 0.499006013669
+ C 0.122934151384 0.625493339760 0.621939589556
+ C 0.501692784068 -0.002285709031 0.002762159198
+ C 0.614918024410 0.118467454427 0.135624233074
+ C 0.498257161881 -0.008431213545 0.500530999972
+ C 0.634039461539 0.126210848399 0.628834809549
+ C 0.507791574706 0.493458782378 0.004746071525
+ C 0.622566079147 0.624890021051 0.122274941345
+ C 0.503024251564 0.498326244492 0.498409021963
+ C 0.631831532483 0.628182313394 0.621843304942
+
+K_POINTS automatic
+2 2 2 0 0 0
diff --git a/1_data_prepare/data/disp-28/scf/pw.out b/1_data_prepare/data/disp-28/scf/pw.out
new file mode 100644
index 0000000000000000000000000000000000000000..ade43f159d6ce90c13a644017d6b407c5caee7b2
--- /dev/null
+++ b/1_data_prepare/data/disp-28/scf/pw.out
@@ -0,0 +1,538 @@
+
+ Program PWSCF v.7.2 starts on 3Mar2026 at 13: 8:12
+
+ 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
+ 9955 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
+
+ R & G space division: proc/nbgrp/npool/nimage = 8
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 188 188 52 4813 4813 719
+ Max 189 189 53 4816 4816 723
+ Sum 1507 1507 421 38517 38517 5769
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 4.7664 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= 32
+ kinetic-energy cutoff = 60.0000 Ry
+ charge density cutoff = 240.0000 Ry
+ scf convergence threshold = 1.0E-10
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ 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 1.414214 1.414214 )
+ a(2) = ( 1.414214 0.000000 1.414214 )
+ a(3) = ( 1.414214 1.414214 0.000000 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( -0.353553 0.353553 0.353553 )
+ b(2) = ( 0.353553 -0.353553 0.353553 )
+ b(3) = ( 0.353553 0.353553 -0.353553 )
+
+
+ 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)
+
+ No symmetry found
+
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 C tau( 1) = ( 0.0109316 -0.0034526 0.0031804 )
+ 2 C tau( 2) = ( 0.3573797 0.3456070 0.3653529 )
+ 3 C tau( 3) = ( 2.1192393 2.1123314 2.8348084 )
+ 4 C tau( 4) = ( 1.0499737 1.0609954 0.3534449 )
+ 5 C tau( 5) = ( 0.7200226 0.0056461 0.7068091 )
+ 6 C tau( 6) = ( 1.0703868 0.3700887 1.0672948 )
+ 7 C tau( 7) = ( 1.4143367 0.6915036 0.6944382 )
+ 8 C tau( 8) = ( 1.7641366 1.0534105 1.0584363 )
+ 9 C tau( 9) = ( 0.0006738 0.7134070 0.7062683 )
+ 10 C tau( 10) = ( 0.3593399 1.0614270 1.0371637 )
+ 11 C tau( 11) = ( 0.6959342 1.4124998 0.6927185 )
+ 12 C tau( 12) = ( 1.0677958 1.7859739 1.0751563 )
+ 13 C tau( 13) = ( 0.7045681 0.7248377 1.4159818 )
+ 14 C tau( 14) = ( 1.0566508 1.0533643 1.7641693 )
+ 15 C tau( 15) = ( 1.4095965 1.4162405 1.4161234 )
+ 16 C tau( 16) = ( 1.7678032 1.7729640 1.7819287 )
+
+ number of k points= 14
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
+ k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481
+ k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481
+ k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481
+ k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481
+ k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481
+ k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481
+ k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481
+ k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481
+ k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481
+ k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481
+ k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481
+ k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481
+ k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481
+
+ Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48)
+
+ Estimated max dynamical RAM per process > 10.30 MB
+
+ Estimated total dynamical RAM > 82.36 MB
+
+ Initial potential from superposition of free atoms
+
+ starting charge 63.9993, renormalised to 64.0000
+ Starting wfcs are 64 randomized atomic wfcs
+
+ total cpu time spent up to now is 0.5 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-02, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 1.3 secs
+
+ total energy = -192.43905957 Ry
+ estimated scf accuracy < 0.86679858 Ry
+
+ iteration # 2 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.35E-03, avg # of iterations = 1.9
+
+ total cpu time spent up to now is 2.0 secs
+
+ total energy = -192.49134688 Ry
+ estimated scf accuracy < 0.03021203 Ry
+
+ iteration # 3 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 4.72E-05, avg # of iterations = 3.3
+
+ total cpu time spent up to now is 2.9 secs
+
+ total energy = -192.50332659 Ry
+ estimated scf accuracy < 0.00075544 Ry
+
+ iteration # 4 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.18E-06, avg # of iterations = 5.3
+
+ total cpu time spent up to now is 4.1 secs
+
+ total energy = -192.50411686 Ry
+ estimated scf accuracy < 0.00012754 Ry
+
+ iteration # 5 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.99E-07, avg # of iterations = 3.1
+
+ total cpu time spent up to now is 5.1 secs
+
+ total energy = -192.50416771 Ry
+ estimated scf accuracy < 0.00001656 Ry
+
+ iteration # 6 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 2.59E-08, avg # of iterations = 3.3
+
+ total cpu time spent up to now is 5.9 secs
+
+ total energy = -192.50417180 Ry
+ estimated scf accuracy < 0.00000102 Ry
+
+ iteration # 7 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.59E-09, avg # of iterations = 5.2
+
+ total cpu time spent up to now is 7.1 secs
+
+ total energy = -192.50417263 Ry
+ estimated scf accuracy < 0.00000016 Ry
+
+ iteration # 8 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 2.49E-10, avg # of iterations = 3.2
+
+ total cpu time spent up to now is 8.0 secs
+
+ total energy = -192.50417262 Ry
+ estimated scf accuracy < 0.00000009 Ry
+
+ iteration # 9 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.40E-10, avg # of iterations = 3.1
+
+ total cpu time spent up to now is 8.9 secs
+
+ total energy = -192.50417265 Ry
+ estimated scf accuracy < 0.00000004 Ry
+
+ iteration # 10 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 6.41E-11, avg # of iterations = 1.1
+
+ total cpu time spent up to now is 9.5 secs
+
+ total energy = -192.50417265 Ry
+ estimated scf accuracy < 0.00000001 Ry
+
+ iteration # 11 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 2.03E-11, avg # of iterations = 2.9
+
+ total cpu time spent up to now is 10.3 secs
+
+ total energy = -192.50417265 Ry
+ estimated scf accuracy < 2.3E-10 Ry
+
+ iteration # 12 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 3.62E-13, avg # of iterations = 5.1
+
+ total cpu time spent up to now is 11.5 secs
+
+ total energy = -192.50417265 Ry
+ estimated scf accuracy < 2.0E-10 Ry
+
+ iteration # 13 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 3.16E-13, avg # of iterations = 2.8
+
+ total cpu time spent up to now is 12.4 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev):
+
+ -8.1537 -2.5797 -2.4457 -2.3582 -2.2106 -0.1964 -0.1203 -0.0965
+ 0.0781 0.3722 0.4252 0.6538 0.6687 0.7196 0.8756 6.9031
+ 6.9510 6.9783 7.0560 7.1007 7.2193 10.1193 10.2892 10.4375
+ 10.5344 10.6369 10.6693 10.7868 10.9567 13.2462 13.3819 13.5960
+
+ k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev):
+
+ -7.3924 -5.1414 -2.5766 -2.4195 -2.2785 -1.6628 -1.5258 -1.3668
+ 1.1720 1.2795 1.4751 2.9683 3.0826 3.3028 3.9977 5.5755
+ 5.7157 5.8213 7.5834 7.6462 7.7786 8.2630 8.3901 8.5218
+ 9.2798 9.3230 9.5261 9.6862 10.9318 11.1093 12.2916 12.5645
+
+ k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev):
+
+ -7.1362 -4.1794 -3.6682 -3.5026 -3.4811 -3.1590 0.9974 1.0825
+ 1.1135 1.2124 2.6054 2.7605 2.8028 3.0905 5.4219 5.4726
+ 5.5451 5.6028 6.1993 7.3963 7.5920 7.7106 7.8902 8.0372
+ 8.1710 10.1827 10.3556 10.4055 10.5569 10.8150 10.8954 11.2955
+
+ k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev):
+
+ -6.1488 -5.4085 -5.3416 -3.2325 -3.1523 -0.7623 -0.6017 -0.5327
+ 1.5469 1.6750 2.4003 3.9057 4.5831 4.7326 5.4246 5.5397
+ 6.0011 6.0504 6.0977 6.1998 7.3180 7.4497 7.7036 8.3829
+ 8.5259 8.6984 8.7188 9.5226 9.6242 9.9365 10.0328 12.0700
+
+ k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev):
+
+ -7.3903 -5.1502 -2.5067 -2.4273 -2.3238 -1.6156 -1.5032 -1.4459
+ 1.2443 1.2787 1.3781 3.0108 3.0803 3.1733 4.0350 5.6314
+ 5.7367 5.9016 7.5731 7.6344 7.7398 8.2238 8.4348 8.6588
+ 9.2166 9.3006 9.4351 9.7734 11.0003 11.0909 12.2673 12.3951
+
+ k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev):
+
+ -7.3917 -5.1411 -2.6340 -2.3793 -2.2532 -1.7636 -1.4781 -1.3486
+ 1.1937 1.3014 1.5316 2.9194 3.1760 3.3687 3.9451 5.4577
+ 5.6463 5.7806 7.6342 7.7325 7.7623 8.0288 8.3260 8.5255
+ 9.3677 9.4180 9.4730 9.6748 10.9770 11.2010 12.3572 12.5139
+
+ k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev):
+
+ -7.3895 -5.1517 -2.5805 -2.4468 -2.2420 -1.6556 -1.5390 -1.3654
+ 1.1887 1.3162 1.4701 2.9999 3.0973 3.2903 3.9770 5.5346
+ 5.6869 5.7728 7.5987 7.6746 7.8500 8.1341 8.3150 8.5112
+ 9.2592 9.3570 9.4963 9.7797 10.9868 11.1880 12.2942 12.5164
+
+ k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev):
+
+ -7.1376 -4.1843 -3.6902 -3.5111 -3.3331 -3.2643 0.8680 1.0238
+ 1.1776 1.3126 2.5753 2.7466 2.9051 3.0389 5.4002 5.4516
+ 5.6018 5.6648 6.1825 7.3983 7.6261 7.7326 7.8653 8.0358
+ 8.1033 10.1036 10.2516 10.4932 10.5921 10.8282 10.9415 11.2719
+
+ k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev):
+
+ -7.1386 -4.1691 -3.6271 -3.5660 -3.3956 -3.2323 0.9303 0.9810
+ 1.2218 1.2720 2.6514 2.7102 2.8485 3.0276 5.4446 5.4601
+ 5.5913 5.6126 6.1926 7.5084 7.5567 7.7344 7.8428 7.9836
+ 8.1447 10.0200 10.4080 10.5202 10.5875 10.8130 10.9331 11.1958
+
+ k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev):
+
+ -6.1504 -5.4036 -5.3425 -3.2519 -3.1340 -0.8184 -0.5999 -0.4778
+ 1.5873 1.6405 2.3741 3.9467 4.5682 4.7318 5.4562 5.5152
+ 5.9015 5.9644 6.1899 6.2991 7.3146 7.4137 7.7754 8.2955
+ 8.5176 8.6792 8.8358 9.4928 9.5983 9.8941 10.1021 12.0121
+
+ k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev):
+
+ -6.1384 -5.4799 -5.2848 -3.2217 -3.1389 -0.8346 -0.6231 -0.4649
+ 1.5318 1.6539 2.4247 3.9462 4.5430 4.6850 5.4332 5.6193
+ 5.8785 6.0471 6.1264 6.3066 7.3049 7.4341 7.7792 8.4088
+ 8.5167 8.6593 8.8035 9.3135 9.6886 9.9300 10.1045 11.9675
+
+ k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev):
+
+ -6.1563 -5.4846 -5.2376 -3.3515 -3.0504 -0.7408 -0.6850 -0.5012
+ 1.5751 1.7167 2.3702 3.9250 4.4830 4.8794 5.3341 5.5340
+ 5.9618 6.0451 6.1380 6.2439 7.3505 7.5160 7.6506 8.2967
+ 8.4371 8.6991 8.7974 9.4111 9.6570 9.9112 10.1208 12.1090
+
+ k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev):
+
+ -6.1527 -5.4863 -5.2471 -3.2099 -3.1811 -0.7701 -0.5974 -0.5353
+ 1.5448 1.6020 2.4354 3.9648 4.5750 4.5803 5.4995 5.5198
+ 5.9730 6.0892 6.1894 6.2859 7.3409 7.3841 7.7464 8.4441
+ 8.5285 8.6470 8.8052 9.2588 9.7005 9.9809 10.0763 11.9194
+
+ k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev):
+
+ -6.1426 -5.5041 -5.2433 -3.3212 -3.0623 -0.8297 -0.6717 -0.4383
+ 1.6003 1.7347 2.3578 3.9269 4.5402 4.8737 5.2486 5.5596
+ 5.8984 5.9971 6.1637 6.2977 7.3500 7.4358 7.6387 8.2594
+ 8.4823 8.7492 8.8183 9.4641 9.6686 9.9163 10.0516 12.1371
+
+ highest occupied level (ev): 13.5960
+
+! total energy = -192.50417265 Ry
+ estimated scf accuracy < 3.4E-12 Ry
+
+ The total energy is the sum of the following terms:
+ one-electron contribution = 65.82204647 Ry
+ hartree contribution = 15.53610772 Ry
+ xc contribution = -69.43112693 Ry
+ ewald contribution = -204.43119991 Ry
+
+ convergence has been achieved in 13 iterations
+
+ Forces acting on atoms (cartesian axes, Ry/au):
+
+ atom 1 type 1 force = -0.03976923 0.01695237 -0.01597675
+ atom 2 type 1 force = -0.00155185 0.00920318 -0.03180295
+ atom 3 type 1 force = -0.01353710 0.04504477 -0.01426966
+ atom 4 type 1 force = 0.04613548 -0.01035099 -0.02681197
+ atom 5 type 1 force = -0.03874308 -0.03116142 0.04455250
+ atom 6 type 1 force = -0.02141392 -0.07067210 -0.00523648
+ atom 7 type 1 force = -0.01614912 0.09863704 0.07662590
+ atom 8 type 1 force = 0.01876613 0.02795035 0.00410170
+ atom 9 type 1 force = -0.00437484 -0.03787034 -0.00062379
+ atom 10 type 1 force = -0.02723247 0.02292171 0.08937310
+ atom 11 type 1 force = 0.07190986 0.03402289 0.05856485
+ atom 12 type 1 force = -0.02776109 -0.07367823 -0.05151913
+ atom 13 type 1 force = 0.00934394 -0.06326666 -0.02704086
+ atom 14 type 1 force = 0.02246971 0.06894531 0.01700220
+ atom 15 type 1 force = 0.02645373 -0.00942937 -0.01375564
+ atom 16 type 1 force = -0.00454615 -0.02724852 -0.10318300
+ The non-local contrib. to forces
+ atom 1 type 1 force = -0.03635349 0.02215715 -0.01040963
+ atom 2 type 1 force = -0.00009420 0.02344693 -0.03707348
+ atom 3 type 1 force = 0.00950452 0.03405120 -0.01489727
+ atom 4 type 1 force = 0.03965430 -0.00964563 -0.00852763
+ atom 5 type 1 force = -0.04748101 -0.02564636 0.01311413
+ atom 6 type 1 force = -0.02368529 -0.06090324 -0.02958306
+ atom 7 type 1 force = -0.00161233 0.07182638 0.06331625
+ atom 8 type 1 force = 0.01613942 0.02219264 0.01814022
+ atom 9 type 1 force = 0.00314801 -0.02291038 0.00627690
+ atom 10 type 1 force = -0.01977746 0.01305204 0.08594122
+ atom 11 type 1 force = 0.03364051 0.00976793 0.03781256
+ atom 12 type 1 force = -0.02398624 -0.06017326 -0.04676382
+ atom 13 type 1 force = 0.02414811 -0.05345031 -0.01765500
+ atom 14 type 1 force = 0.02071501 0.04962627 0.01742877
+ atom 15 type 1 force = 0.01357454 -0.00211595 -0.00786148
+ atom 16 type 1 force = -0.00804891 -0.01347598 -0.07072876
+ The ionic contribution to forces
+ atom 1 type 1 force = -0.13421180 -0.12184032 0.02434199
+ atom 2 type 1 force = -0.25712589 -0.09332843 0.08316692
+ atom 3 type 1 force = -0.24683054 0.15453085 -0.11726118
+ atom 4 type 1 force = 0.25481861 0.24663483 -0.05093284
+ atom 5 type 1 force = -0.00950683 -0.12862513 0.44938808
+ atom 6 type 1 force = -0.19625463 -0.18804274 0.40237226
+ atom 7 type 1 force = -0.10326563 0.48350278 0.04613711
+ atom 8 type 1 force = 0.00849156 0.22743605 -0.06617916
+ atom 9 type 1 force = -0.16658689 -0.26393865 -0.08279061
+ atom 10 type 1 force = -0.05715742 -0.00117930 0.29241409
+ atom 11 type 1 force = 0.62286429 0.33148531 0.21210864
+ atom 12 type 1 force = -0.02443681 -0.29538096 -0.38864482
+ atom 13 type 1 force = -0.26031484 -0.28178676 -0.09163282
+ atom 14 type 1 force = 0.06280697 0.00346612 0.06584034
+ atom 15 type 1 force = 0.23444896 -0.07186574 -0.23094877
+ atom 16 type 1 force = 0.27226089 -0.00106791 -0.54737923
+ The local contribution to forces
+ atom 1 type 1 force = 0.12921035 0.11644991 -0.03087699
+ atom 2 type 1 force = 0.25454122 0.08042672 -0.07894833
+ atom 3 type 1 force = 0.22239028 -0.14165481 0.11753762
+ atom 4 type 1 force = -0.24535081 -0.24740724 0.03234795
+ atom 5 type 1 force = 0.01731328 0.12148380 -0.41547720
+ atom 6 type 1 force = 0.19668422 0.17521447 -0.37721771
+ atom 7 type 1 force = 0.08750955 -0.45125165 -0.03059347
+ atom 8 type 1 force = -0.00522666 -0.22035400 0.05233073
+ atom 9 type 1 force = 0.15851899 0.24717233 0.07513841
+ atom 10 type 1 force = 0.04861121 0.01152804 -0.28408499
+ atom 11 type 1 force = -0.57999432 -0.30474825 -0.18807812
+ atom 12 type 1 force = 0.01903576 0.27779330 0.37950208
+ atom 13 type 1 force = 0.24414338 0.26838172 0.08093432
+ atom 14 type 1 force = -0.05935611 0.01813332 -0.06484874
+ atom 15 type 1 force = -0.21988067 0.06420714 0.22498046
+ atom 16 type 1 force = -0.26770786 -0.01325952 0.50869842
+ The core correction contribution to forces
+ atom 1 type 1 force = 0.00158573 0.00018537 0.00096762
+ atom 2 type 1 force = 0.00112700 -0.00134199 0.00105153
+ atom 3 type 1 force = 0.00139886 -0.00188253 0.00035122
+ atom 4 type 1 force = -0.00298667 0.00006699 0.00030001
+ atom 5 type 1 force = 0.00093162 0.00162658 -0.00247230
+ atom 6 type 1 force = 0.00184190 0.00305887 -0.00080794
+ atom 7 type 1 force = 0.00121873 -0.00544039 -0.00223393
+ atom 8 type 1 force = -0.00063793 -0.00132442 -0.00018947
+ atom 9 type 1 force = 0.00054519 0.00180629 0.00075192
+ atom 10 type 1 force = 0.00109071 -0.00047888 -0.00489699
+ atom 11 type 1 force = -0.00460032 -0.00248248 -0.00327790
+ atom 12 type 1 force = 0.00162614 0.00408289 0.00438770
+ atom 13 type 1 force = 0.00136703 0.00358887 0.00131202
+ atom 14 type 1 force = -0.00169589 -0.00228016 -0.00141803
+ atom 15 type 1 force = -0.00168922 0.00034532 0.00007373
+ atom 16 type 1 force = -0.00105049 0.00055458 0.00622631
+ The Hubbard contrib. to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 5 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 6 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 7 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 8 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 9 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 10 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 11 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 12 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 13 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 14 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 15 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 16 type 1 force = 0.00000000 0.00000000 0.00000000
+ The SCF correction term to forces
+ atom 1 type 1 force = -0.00000002 0.00000026 0.00000025
+ atom 2 type 1 force = -0.00000000 -0.00000005 0.00000040
+ atom 3 type 1 force = -0.00000022 0.00000007 -0.00000005
+ atom 4 type 1 force = 0.00000005 0.00000007 0.00000054
+ atom 5 type 1 force = -0.00000015 -0.00000031 -0.00000024
+ atom 6 type 1 force = -0.00000011 0.00000054 -0.00000005
+ atom 7 type 1 force = 0.00000055 -0.00000008 -0.00000008
+ atom 8 type 1 force = -0.00000027 0.00000009 -0.00000063
+ atom 9 type 1 force = -0.00000015 0.00000008 -0.00000043
+ atom 10 type 1 force = 0.00000047 -0.00000019 -0.00000025
+ atom 11 type 1 force = -0.00000031 0.00000038 -0.00000035
+ atom 12 type 1 force = 0.00000006 -0.00000020 -0.00000029
+ atom 13 type 1 force = 0.00000026 -0.00000019 0.00000060
+ atom 14 type 1 force = -0.00000027 -0.00000024 -0.00000017
+ atom 15 type 1 force = 0.00000010 -0.00000014 0.00000040
+ atom 16 type 1 force = 0.00000021 0.00000031 0.00000025
+
+ Total force = 0.296005 Total SCF correction = 0.000002
+
+ Writing all to output data dir ./diamond.save/
+
+ init_run : 0.41s CPU 0.49s WALL ( 1 calls)
+ electrons : 10.41s CPU 11.85s WALL ( 1 calls)
+ forces : 0.12s CPU 0.12s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.39s CPU 0.46s WALL ( 1 calls)
+ potinit : 0.01s CPU 0.01s WALL ( 1 calls)
+ hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 9.37s CPU 10.61s WALL ( 13 calls)
+ sum_band : 0.95s CPU 1.14s WALL ( 13 calls)
+ v_of_rho : 0.07s CPU 0.08s WALL ( 14 calls)
+ mix_rho : 0.02s CPU 0.02s WALL ( 13 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.18s CPU 0.20s WALL ( 392 calls)
+ init_us_2:cp : 0.18s CPU 0.20s WALL ( 392 calls)
+ cegterg : 8.95s CPU 10.18s WALL ( 182 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.78s CPU 0.79s WALL ( 775 calls)
+ h_psi : 7.10s CPU 8.35s WALL ( 789 calls)
+ g_psi : 0.02s CPU 0.02s WALL ( 593 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.75s CPU 0.81s WALL ( 789 calls)
+ vloc_psi : 5.37s CPU 6.54s WALL ( 789 calls)
+ add_vuspsi : 0.93s CPU 0.94s WALL ( 789 calls)
+
+ General routines
+ calbec : 0.80s CPU 0.87s WALL ( 845 calls)
+ fft : 0.03s CPU 0.04s WALL ( 150 calls)
+ ffts : 0.00s CPU 0.00s WALL ( 13 calls)
+ fftw : 5.74s CPU 7.00s WALL ( 44534 calls)
+
+ Parallel routines
+
+ PWSCF : 10.99s CPU 12.56s WALL
+
+
+ This run was terminated on: 13: 8:24 3Mar2026
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/1_data_prepare/data/disp-28/scf/pw2bgw.in b/1_data_prepare/data/disp-28/scf/pw2bgw.in
new file mode 100644
index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3
--- /dev/null
+++ b/1_data_prepare/data/disp-28/scf/pw2bgw.in
@@ -0,0 +1,14 @@
+&input_pw2bgw
+ prefix = 'diamond'
+ real_or_complex = 2
+ wfng_flag = .false.
+ wfng_file = 'WFN'
+ rhog_flag = .false.
+ rhog_file = 'RHO'
+ vxcg_flag = .false.
+ vxcg_file = 'VXC'
+ vscg_flag = .true.
+ vscg_file = 'VSC'
+ vkbg_flag = .false.
+ vkbg_file = 'VKB'
+/
diff --git a/1_data_prepare/data/disp-28/scf/pw2bgw.out b/1_data_prepare/data/disp-28/scf/pw2bgw.out
new file mode 100644
index 0000000000000000000000000000000000000000..0e667b3a17aab81911d5eda1d9fb441ac590cd44
--- /dev/null
+++ b/1_data_prepare/data/disp-28/scf/pw2bgw.out
@@ -0,0 +1,57 @@
+
+ Program PW2BGW v.7.2 starts on 1Mar2026 at 11:43:54
+
+ 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
+ R & G space division: proc/nbgrp/npool/nimage = 8
+ 13649 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
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 188 188 52 4813 4813 719
+ Max 189 189 53 4816 4816 723
+ Sum 1507 1507 421 38517 38517 5769
+
+ Using Slab Decomposition
+
+ Reading collected, re-writing distributed wavefunctions
+
+ NLCC is present
+
+ call write_vscg
+ done write_vscg
+
+
+ write_vscg : 0.00s CPU 0.00s WALL ( 1 calls)
+
+ PW2BGW : 0.06s CPU 0.08s WALL
+
+
+ This run was terminated on: 11:43:54 1Mar2026
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/element.dat
new file mode 100644
index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71
--- /dev/null
+++ b/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/element.dat
@@ -0,0 +1,16 @@
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
diff --git a/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/info.json
new file mode 100644
index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e
--- /dev/null
+++ b/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/info.json
@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}
\ No newline at end of file
diff --git a/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/lat.dat
new file mode 100644
index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1
--- /dev/null
+++ b/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/lat.dat
@@ -0,0 +1,3 @@
+0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00
+3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00
+3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00
diff --git a/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/orbital_types.dat
new file mode 100644
index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a
--- /dev/null
+++ b/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/orbital_types.dat
@@ -0,0 +1,16 @@
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
diff --git a/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/rlat.dat
new file mode 100644
index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442
--- /dev/null
+++ b/1_data_prepare/data/disp-30/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/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/site_positions.dat
new file mode 100644
index 0000000000000000000000000000000000000000..7658b28a5a9f1273e5de370d1feb4d6502299dd7
--- /dev/null
+++ b/1_data_prepare/data/disp-30/reconstruction/aohamiltonian/site_positions.dat
@@ -0,0 +1,3 @@
+6.040161738827354299e-02 8.972904086023070214e-01 1.819512416070030003e+00 2.691349580850079803e+00 1.813381429414697710e+00 2.720290007815880262e+00 3.606845821944656638e+00 4.523700067447236073e+00 1.710393748915777857e-03 9.069850721097436619e-01 1.772551416978775940e+00 2.616259300640744190e+00 1.776862390153919113e+00 2.699722114645352278e+00 3.561986346306230011e+00 4.506970364391716721e+00
+4.096059930707763447e-03 8.513362107697239889e-01 1.763793170500571605e+00 2.710821122902396851e+00 -2.270385264108470968e-02 8.820696042705823414e-01 1.800186899128817242e+00 2.655944451386278882e+00 1.791557767217550223e+00 2.691398880649542136e+00 3.541823707710162417e+00 4.520436210998918902e+00 1.775195599865984741e+00 2.701064202921015234e+00 3.575477396226078408e+00 4.473479245681716066e+00
+-1.095964653379077544e-02 8.626015782922037411e-01 -3.140732946087650135e-02 9.133185987357135271e-01 1.740845678882772862e+00 2.667725007795356262e+00 1.797176632010593744e+00 2.703085202112231578e+00 1.829354051620060373e+00 2.707425218386344756e+00 1.752155723058822279e+00 2.642153747334778924e+00 3.576222198641833216e+00 4.441257673995968602e+00 3.559539263935815878e+00 4.480796330712577991e+00
diff --git a/1_data_prepare/data/disp-30/reconstruction/calc.py b/1_data_prepare/data/disp-30/reconstruction/calc.py
new file mode 100644
index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082
--- /dev/null
+++ b/1_data_prepare/data/disp-30/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/1_data_prepare/data/disp-30/reconstruction/hpro.log b/1_data_prepare/data/disp-30/reconstruction/hpro.log
new file mode 100644
index 0000000000000000000000000000000000000000..f858d70e4a8cdb38c6ee2b4fe75283358c280cfe
--- /dev/null
+++ b/1_data_prepare/data/disp-30/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 1194 blocks
+ 10%|████ | 120/1194 [00:14<02:11, 8.19it/s]
+ 20%|████████ | 240/1194 [00:28<01:53, 8.39it/s]
+ 30%|████████████ | 360/1194 [00:44<01:42, 8.10it/s]
+ 40%|████████████████ | 480/1194 [01:01<01:33, 7.62it/s]
+ 50%|████████████████████ | 600/1194 [01:19<01:22, 7.21it/s]
+ 60%|████████████████████████ | 720/1194 [01:31<00:59, 8.01it/s]
+ 70%|████████████████████████████▏ | 840/1194 [01:46<00:44, 7.95it/s]
+ 80%|████████████████████████████████▏ | 960/1194 [02:04<00:31, 7.50it/s]
+ 90%|████████████████████████████████████▏ | 1080/1194 [02:21<00:15, 7.30it/s]
+100%|████████████████████████████████████████| 1194/1194 [02:36<00:00, 7.62it/s]
+Done, elapsed time: 156.8s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:40
+
diff --git a/1_data_prepare/data/disp-30/scf/diamond.save/C.upf b/1_data_prepare/data/disp-30/scf/diamond.save/C.upf
new file mode 100644
index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96
--- /dev/null
+++ b/1_data_prepare/data/disp-30/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 1.7100 1.7200 1.7300 1.7400 1.7500
+1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
+1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
+1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900
+2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
+2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
+2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
+2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
+2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
+2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
+2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
+2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
+2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100
+2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900
+2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
+2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500
+2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
+3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
+3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
+3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
+3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
+3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300
+3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
+3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900
+3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700
+3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500
+3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300
+3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100
+3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900
+4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700
+4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500
+4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300
+4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100
+4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900
+4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700
+4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500
+4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300
+4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100
+4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900
+4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700
+4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500
+4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300
+5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100
+5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900
+5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700
+5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500
+5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300
+5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100
+5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900
+5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700
+5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500
+5.7600 5.7700 5.7800 5.7900 5.8000 5.8100 5.8200 5.8300
+5.8400 5.8500 5.8600 5.8700 5.8800 5.8900 5.9000 5.9100
+5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900
+6.0000 6.0100 6.0200 6.0300 6.0400 6.0500 6.0600 6.0700
+6.0800 6.0900 6.1000 6.1100 6.1200 6.1300 6.1400 6.1500
+6.1600 6.1700 6.1800 6.1900 6.2000 6.2100 6.2200 6.2300
+6.2400 6.2500 6.2600 6.2700 6.2800 6.2900 6.3000 6.3100
+6.3200 6.3300 6.3400 6.3500 6.3600 6.3700 6.3800 6.3900
+6.4000 6.4100 6.4200 6.4300 6.4400 6.4500 6.4600 6.4700
+6.4800 6.4900 6.5000 6.5100 6.5200 6.5300 6.5400 6.5500
+6.5600 6.5700 6.5800 6.5900 6.6000 6.6100 6.6200 6.6300
+6.6400 6.6500 6.6600 6.6700 6.6800 6.6900 6.7000 6.7100
+6.7200 6.7300 6.7400 6.7500 6.7600 6.7700 6.7800 6.7900
+6.8000 6.8100 6.8200 6.8300 6.8400 6.8500 6.8600 6.8700
+6.8800 6.8900 6.9000 6.9100 6.9200 6.9300 6.9400 6.9500
+6.9600 6.9700 6.9800 6.9900 7.0000 7.0100 7.0200 7.0300
+7.0400 7.0500 7.0600 7.0700 7.0800 7.0900 7.1000 7.1100
+7.1200 7.1300 7.1400 7.1500 7.1600 7.1700 7.1800 7.1900
+7.2000 7.2100 7.2200 7.2300 7.2400 7.2500 7.2600 7.2700
+7.2800 7.2900 7.3000 7.3100 7.3200 7.3300 7.3400 7.3500
+7.3600 7.3700 7.3800 7.3900 7.4000 7.4100 7.4200 7.4300
+7.4400 7.4500 7.4600 7.4700 7.4800 7.4900 7.5000 7.5100
+7.5200 7.5300 7.5400 7.5500 7.5600 7.5700 7.5800 7.5900
+7.6000 7.6100 7.6200 7.6300 7.6400 7.6500 7.6600 7.6700
+7.6800 7.6900 7.7000 7.7100 7.7200 7.7300 7.7400 7.7500
+7.7600 7.7700 7.7800 7.7900 7.8000 7.8100 7.8200 7.8300
+7.8400 7.8500 7.8600 7.8700 7.8800 7.8900 7.9000 7.9100
+7.9200 7.9300 7.9400 7.9500 7.9600 7.9700 7.9800 7.9900
+8.0000 8.0100 8.0200 8.0300 8.0400 8.0500 8.0600 8.0700
+8.0800 8.0900 8.1000 8.1100 8.1200 8.1300 8.1400 8.1500
+8.1600 8.1700 8.1800 8.1900 8.2000 8.2100 8.2200 8.2300
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diff --git a/1_data_prepare/data/disp-30/scf/diamond.save/data-file-schema.xml b/1_data_prepare/data/disp-30/scf/diamond.save/data-file-schema.xml
new file mode 100644
index 0000000000000000000000000000000000000000..ee0dc741b991521d38547bdcfe10bb7c6aede822
--- /dev/null
+++ b/1_data_prepare/data/disp-30/scf/diamond.save/data-file-schema.xml
@@ -0,0 +1,1371 @@
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diff --git a/1_data_prepare/data/disp-30/scf/diamond.xml b/1_data_prepare/data/disp-30/scf/diamond.xml
new file mode 100644
index 0000000000000000000000000000000000000000..ee0dc741b991521d38547bdcfe10bb7c6aede822
--- /dev/null
+++ b/1_data_prepare/data/disp-30/scf/diamond.xml
@@ -0,0 +1,1371 @@
+
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+ QEXSD_23.03.10
+ XML file generated by PWSCF
+ This run was terminated on: 13: 8:51 3 Mar 2026
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+ Monkhorst-Pack
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+ none
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+ 0
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+ 1.178100000000000E-02
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+ 1.353000000000000E-03
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+ 4.050000000000002E-03
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diff --git a/1_data_prepare/data/disp-30/scf/pw.in b/1_data_prepare/data/disp-30/scf/pw.in
new file mode 100644
index 0000000000000000000000000000000000000000..a487f7be7b3c7287a4b34586d769fb0dfab6eeba
--- /dev/null
+++ b/1_data_prepare/data/disp-30/scf/pw.in
@@ -0,0 +1,47 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond'
+ pseudo_dir = '../../../../pseudos'
+ outdir = './'
+/
+
+&SYSTEM
+ ibrav = 0
+ A = 2.522249888492415
+ ecutwfc = 60.0
+ nat = 16
+ ntyp = 1
+/
+
+&ELECTRONS
+ conv_thr = 1e-10
+/
+
+CELL_PARAMETERS alat
+ 0.00000000 1.41421356 1.41421356
+ 1.41421356 0.00000000 1.41421356
+ 1.41421356 1.41421356 0.00000000
+
+ATOMIC_SPECIES
+ C 12.011 C.upf
+
+ATOMIC_POSITIONS crystal
+ C -0.009428820302 0.006356309357 0.010577141001
+ C 0.114472579336 0.127355729844 0.124197510744
+ C 0.987787135536 1.003407894046 0.506688101815
+ C 0.130752753208 0.125293952517 0.629219527319
+ C -0.013350098575 0.501392061008 0.006985127267
+ C 0.116274825453 0.631615561288 0.131011298695
+ C -0.001329168883 0.505163380591 0.506007301847
+ C 0.117091335378 0.640712198080 0.627496400279
+ C 0.507317273256 0.005537801819 -0.005058296983
+ C 0.629638215560 0.129382031180 0.124889085358
+ C 0.493612001128 -0.002399294601 0.499329885606
+ C 0.637276515364 0.103445029079 0.630017068571
+ C 0.501059070738 0.501526351447 -0.003387189324
+ C 0.622736159955 0.622359908686 0.134500791167
+ C 0.500845292423 0.497063108535 0.501531326169
+ C 0.623395740798 0.632784896596 0.630733569140
+
+K_POINTS automatic
+2 2 2 0 0 0
diff --git a/1_data_prepare/data/disp-30/scf/pw.out b/1_data_prepare/data/disp-30/scf/pw.out
new file mode 100644
index 0000000000000000000000000000000000000000..ef75140766e348195cfbd639f1059c16e3d92cd7
--- /dev/null
+++ b/1_data_prepare/data/disp-30/scf/pw.out
@@ -0,0 +1,529 @@
+
+ Program PWSCF v.7.2 starts on 3Mar2026 at 13: 8:39
+
+ 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
+ 9887 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
+
+ R & G space division: proc/nbgrp/npool/nimage = 8
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 188 188 52 4813 4813 719
+ Max 189 189 53 4816 4816 723
+ Sum 1507 1507 421 38517 38517 5769
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 4.7664 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= 32
+ kinetic-energy cutoff = 60.0000 Ry
+ charge density cutoff = 240.0000 Ry
+ scf convergence threshold = 1.0E-10
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ 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 1.414214 1.414214 )
+ a(2) = ( 1.414214 0.000000 1.414214 )
+ a(3) = ( 1.414214 1.414214 0.000000 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( -0.353553 0.353553 0.353553 )
+ b(2) = ( 0.353553 -0.353553 0.353553 )
+ b(3) = ( 0.353553 0.353553 -0.353553 )
+
+
+ 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)
+
+ No symmetry found
+
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 C tau( 1) = ( 0.0239475 0.0016240 -0.0043452 )
+ 2 C tau( 2) = ( 0.3557500 0.3375305 0.3419969 )
+ 3 C tau( 3) = ( 2.1355982 2.1135071 2.8159750 )
+ 4 C tau( 4) = ( 1.0670432 1.0747631 0.3621047 )
+ 5 C tau( 5) = ( 0.7189539 -0.0090014 0.6901956 )
+ 6 C tau( 6) = ( 1.0785172 0.3497154 1.0576767 )
+ 7 C tau( 7) = ( 1.4300113 0.7137227 0.7125292 )
+ 8 C tau( 8) = ( 1.7935178 1.0530061 1.0716960 )
+ 9 C tau( 9) = ( 0.0006781 0.7103015 0.7252866 )
+ 10 C tau( 10) = ( 0.3595937 1.0670627 1.0734167 )
+ 11 C tau( 11) = ( 0.7027660 1.4042319 0.6946797 )
+ 12 C tau( 12) = ( 1.0372720 1.7922238 1.0475385 )
+ 13 C tau( 13) = ( 0.7044752 0.7038143 1.4178699 )
+ 14 C tau( 14) = ( 1.0703627 1.0708948 1.7608317 )
+ 15 C tau( 15) = ( 1.4122258 1.4175746 1.4112556 )
+ 16 C tau( 16) = ( 1.7868849 1.7736067 1.7765077 )
+
+ number of k points= 14
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
+ k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481
+ k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481
+ k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481
+ k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481
+ k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481
+ k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481
+ k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481
+ k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481
+ k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481
+ k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481
+ k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481
+ k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481
+ k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481
+
+ Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48)
+
+ Estimated max dynamical RAM per process > 10.30 MB
+
+ Estimated total dynamical RAM > 82.36 MB
+
+ Initial potential from superposition of free atoms
+
+ starting charge 63.9993, renormalised to 64.0000
+ Starting wfcs are 64 randomized atomic wfcs
+
+ total cpu time spent up to now is 0.5 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-02, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 1.4 secs
+
+ total energy = -192.41188891 Ry
+ estimated scf accuracy < 0.87607177 Ry
+
+ iteration # 2 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.37E-03, avg # of iterations = 1.9
+
+ total cpu time spent up to now is 2.0 secs
+
+ total energy = -192.46718474 Ry
+ estimated scf accuracy < 0.03113604 Ry
+
+ iteration # 3 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 4.87E-05, avg # of iterations = 3.1
+
+ total cpu time spent up to now is 3.0 secs
+
+ total energy = -192.47941357 Ry
+ estimated scf accuracy < 0.00099704 Ry
+
+ iteration # 4 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.56E-06, avg # of iterations = 5.4
+
+ total cpu time spent up to now is 4.3 secs
+
+ total energy = -192.48025921 Ry
+ estimated scf accuracy < 0.00028588 Ry
+
+ iteration # 5 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 4.47E-07, avg # of iterations = 3.0
+
+ total cpu time spent up to now is 5.2 secs
+
+ total energy = -192.48037020 Ry
+ estimated scf accuracy < 0.00007461 Ry
+
+ iteration # 6 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.17E-07, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 5.9 secs
+
+ total energy = -192.48036898 Ry
+ estimated scf accuracy < 0.00001403 Ry
+
+ iteration # 7 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 2.19E-08, avg # of iterations = 4.7
+
+ total cpu time spent up to now is 7.0 secs
+
+ total energy = -192.48037626 Ry
+ estimated scf accuracy < 0.00000369 Ry
+
+ iteration # 8 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 5.76E-09, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 7.7 secs
+
+ total energy = -192.48037583 Ry
+ estimated scf accuracy < 0.00000117 Ry
+
+ iteration # 9 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.83E-09, avg # of iterations = 3.6
+
+ total cpu time spent up to now is 8.7 secs
+
+ total energy = -192.48037632 Ry
+ estimated scf accuracy < 0.00000019 Ry
+
+ iteration # 10 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 2.92E-10, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 9.4 secs
+
+ total energy = -192.48037632 Ry
+ estimated scf accuracy < 0.00000004 Ry
+
+ iteration # 11 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 6.53E-11, avg # of iterations = 3.4
+
+ total cpu time spent up to now is 10.3 secs
+
+ total energy = -192.48037633 Ry
+ estimated scf accuracy < 4.3E-10 Ry
+
+ iteration # 12 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 6.75E-13, avg # of iterations = 6.4
+
+ total cpu time spent up to now is 11.8 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev):
+
+ -8.1770 -2.5852 -2.4765 -2.4259 -2.2616 -0.2894 -0.1847 -0.0786
+ -0.0004 0.3866 0.5431 0.6064 0.6119 0.7659 1.0430 6.8497
+ 6.9160 6.9809 7.0514 7.0804 7.2146 10.1066 10.2222 10.4137
+ 10.5447 10.5824 10.7605 10.8524 10.9270 13.1665 13.3983 13.7112
+
+ k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev):
+
+ -7.4144 -5.1826 -2.6578 -2.4832 -2.3019 -1.6877 -1.4604 -1.2842
+ 1.0740 1.3099 1.4836 2.9461 3.1140 3.3189 4.0199 5.5140
+ 5.6550 5.7780 7.5311 7.6538 7.8255 8.1914 8.3074 8.4528
+ 9.2765 9.4414 9.5467 9.6777 10.9245 11.2341 12.2591 12.6182
+
+ k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev):
+
+ -7.1677 -4.2663 -3.6493 -3.6069 -3.3400 -3.1923 0.7204 1.0227
+ 1.1506 1.3734 2.6188 2.6735 2.9587 3.0459 5.3151 5.4642
+ 5.5833 5.7295 6.1469 7.4271 7.5050 7.7281 7.8209 8.0571
+ 8.1715 10.0857 10.1984 10.4468 10.5346 10.8987 11.0242 11.3846
+
+ k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev):
+
+ -6.1874 -5.5340 -5.2553 -3.3916 -2.9761 -0.9207 -0.6931 -0.3790
+ 1.4802 1.7286 2.4035 3.9405 4.3954 4.8490 5.3373 5.6485
+ 5.8424 5.9511 6.1598 6.3023 7.2781 7.4625 7.7966 8.2966
+ 8.3377 8.7643 8.8323 9.3592 9.6653 9.9608 10.1744 12.0979
+
+ k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev):
+
+ -7.4183 -5.1698 -2.6448 -2.4632 -2.3012 -1.6575 -1.4708 -1.3392
+ 1.1164 1.2407 1.4416 2.8772 3.0060 3.2877 4.0664 5.6548
+ 5.7835 5.9333 7.5071 7.6293 7.6760 8.3214 8.4523 8.6152
+ 9.1479 9.2441 9.4908 9.8843 10.9363 11.1167 12.2096 12.4451
+
+ k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev):
+
+ -7.4261 -5.1400 -2.6609 -2.4683 -2.3468 -1.6523 -1.5077 -1.3618
+ 1.1879 1.3948 1.4473 2.9685 3.1911 3.3498 3.9201 5.4475
+ 5.5496 5.7455 7.5873 7.6834 7.7988 8.0241 8.3076 8.5356
+ 9.3402 9.3723 9.6302 9.6695 10.9344 11.1694 12.3844 12.6282
+
+ k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev):
+
+ -7.4200 -5.1580 -2.6208 -2.5607 -2.2545 -1.7561 -1.4549 -1.2744
+ 1.1244 1.3050 1.4733 2.9083 3.1000 3.3128 4.0053 5.5237
+ 5.6594 5.9092 7.4905 7.6457 7.7486 8.1305 8.3764 8.5951
+ 9.2572 9.4176 9.4675 9.8232 10.8608 11.1924 12.2349 12.6097
+
+ k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev):
+
+ -7.1657 -4.2916 -3.6332 -3.4942 -3.3691 -3.2901 0.9212 1.0543
+ 1.1256 1.2195 2.6154 2.7166 2.9332 2.9745 5.4133 5.4662
+ 5.5340 5.6016 6.2067 7.4205 7.5590 7.7363 7.8238 8.0480
+ 8.1730 10.1034 10.3214 10.4246 10.5944 10.7826 11.0361 11.2648
+
+ k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev):
+
+ -7.1660 -4.2832 -3.6372 -3.4911 -3.3622 -3.3094 0.9670 1.0686
+ 1.1160 1.1772 2.6307 2.7275 2.8901 2.9939 5.3947 5.4677
+ 5.5492 5.5959 6.1894 7.4587 7.5345 7.7454 7.7925 8.0674
+ 8.1741 10.2159 10.2763 10.3964 10.5190 10.8473 10.9682 11.3187
+
+ k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev):
+
+ -6.2343 -5.4510 -5.2620 -3.3519 -3.0800 -0.8261 -0.6259 -0.5147
+ 1.5554 1.6542 2.3931 3.9382 4.3968 4.8328 5.4442 5.4851
+ 5.8317 6.0600 6.1468 6.2718 7.3635 7.4414 7.7900 8.3923
+ 8.4696 8.6263 8.7776 9.3431 9.6583 9.9485 10.1877 12.0506
+
+ k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev):
+
+ -6.2074 -5.4406 -5.3261 -3.2904 -3.1050 -0.8982 -0.5577 -0.4707
+ 1.4966 1.5530 2.4745 3.9813 4.3971 4.6257 5.4525 5.5693
+ 5.9817 6.0860 6.1655 6.2892 7.2666 7.3544 7.8377 8.3480
+ 8.5350 8.7561 8.8090 9.4058 9.5529 10.0194 10.1492 11.8610
+
+ k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev):
+
+ -6.2128 -5.4402 -5.3187 -3.2364 -3.1797 -0.8597 -0.5975 -0.5070
+ 1.6071 1.7251 2.3184 3.8971 4.6458 4.7677 5.3215 5.3737
+ 5.8859 6.0878 6.1694 6.2330 7.3356 7.4049 7.6118 8.3544
+ 8.4934 8.6579 8.7736 9.6012 9.6866 9.8968 10.0167 12.2171
+
+ k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev):
+
+ -6.1790 -5.4821 -5.3402 -3.1798 -3.1669 -0.9632 -0.5548 -0.4355
+ 1.4929 1.5883 2.4611 3.9648 4.4387 4.6198 5.4947 5.5799
+ 5.9283 5.9935 6.1462 6.3647 7.2326 7.3489 7.8064 8.4728
+ 8.5721 8.6657 8.7386 9.4666 9.5600 9.9574 10.1538 11.9387
+
+ k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev):
+
+ -6.2397 -5.3907 -5.3128 -3.2846 -3.1868 -0.7843 -0.6205 -0.5190
+ 1.5643 1.7300 2.3267 3.9105 4.6604 4.7248 5.2441 5.4694
+ 5.9677 6.0298 6.0785 6.3048 7.3241 7.4687 7.6109 8.3107
+ 8.5352 8.6722 8.7717 9.5719 9.6419 9.9259 10.0600 12.1578
+
+ highest occupied level (ev): 13.7112
+
+! total energy = -192.48037633 Ry
+ estimated scf accuracy < 3.5E-11 Ry
+
+ The total energy is the sum of the following terms:
+ one-electron contribution = 65.56808228 Ry
+ hartree contribution = 15.65355409 Ry
+ xc contribution = -69.44357133 Ry
+ ewald contribution = -204.25844138 Ry
+
+ convergence has been achieved in 12 iterations
+
+ Forces acting on atoms (cartesian axes, Ry/au):
+
+ atom 1 type 1 force = -0.09616957 0.00295352 0.02215127
+ atom 2 type 1 force = 0.04124751 0.07633597 0.06893154
+ atom 3 type 1 force = -0.05404986 0.05720732 0.09709168
+ atom 4 type 1 force = 0.03871717 -0.07566546 -0.04481897
+ atom 5 type 1 force = -0.00037180 0.03454499 0.06483105
+ atom 6 type 1 force = -0.03676887 0.02261913 -0.01292817
+ atom 7 type 1 force = -0.01173415 -0.00992282 0.00737545
+ atom 8 type 1 force = -0.07909588 0.05840544 -0.05452881
+ atom 9 type 1 force = 0.00927858 0.00593173 -0.09616552
+ atom 10 type 1 force = 0.00427712 -0.06340363 -0.05483149
+ atom 11 type 1 force = 0.02494101 0.06110358 0.05459539
+ atom 12 type 1 force = 0.13085366 -0.12852113 0.01557443
+ atom 13 type 1 force = 0.07898196 0.00931201 -0.01561913
+ atom 14 type 1 force = 0.00247511 -0.04963033 0.01094440
+ atom 15 type 1 force = 0.04203424 0.02053570 -0.00769270
+ atom 16 type 1 force = -0.09461624 -0.02180602 -0.05491041
+ The non-local contrib. to forces
+ atom 1 type 1 force = -0.06391180 -0.00657791 0.02147013
+ atom 2 type 1 force = 0.03648411 0.05213827 0.03932626
+ atom 3 type 1 force = -0.04360176 0.04499319 0.04150356
+ atom 4 type 1 force = 0.01358957 -0.05488278 -0.02979375
+ atom 5 type 1 force = 0.00112868 0.03211331 0.05562591
+ atom 6 type 1 force = -0.01857443 0.01742776 0.00613216
+ atom 7 type 1 force = -0.01273154 -0.01987941 -0.00922243
+ atom 8 type 1 force = -0.06638099 0.03603880 -0.05844636
+ atom 9 type 1 force = 0.00064089 -0.00312538 -0.07666947
+ atom 10 type 1 force = -0.00342725 -0.03727180 -0.05293861
+ atom 11 type 1 force = 0.03240962 0.06509672 0.05123519
+ atom 12 type 1 force = 0.11281007 -0.08933175 0.03657117
+ atom 13 type 1 force = 0.04691977 0.01745233 -0.01507166
+ atom 14 type 1 force = -0.01555392 -0.03081499 0.01787790
+ atom 15 type 1 force = 0.03676650 -0.00979741 0.01062269
+ atom 16 type 1 force = -0.05471640 -0.01554901 -0.04030316
+ The ionic contribution to forces
+ atom 1 type 1 force = -0.58147348 -0.03373758 0.09462678
+ atom 2 type 1 force = -0.03876326 0.68610249 0.66152745
+ atom 3 type 1 force = -0.00089206 0.25964494 1.03066817
+ atom 4 type 1 force = 0.04257691 -0.25674361 -0.04640571
+ atom 5 type 1 force = -0.19135730 0.45929612 0.39895806
+ atom 6 type 1 force = -0.44023240 0.14364827 -0.04545329
+ atom 7 type 1 force = -0.38691560 0.18861167 -0.08489873
+ atom 8 type 1 force = -0.33654314 0.63825455 0.17259952
+ atom 9 type 1 force = 0.55999780 -0.17266726 -0.35723614
+ atom 10 type 1 force = 0.24093414 -0.41014087 -0.33386618
+ atom 11 type 1 force = 0.10564265 -0.38505381 0.06497658
+ atom 12 type 1 force = 0.53290562 -0.69528195 -0.15373983
+ atom 13 type 1 force = 0.30492560 -0.22682681 -0.39116809
+ atom 14 type 1 force = 0.40321189 -0.32845548 -0.22277262
+ atom 15 type 1 force = 0.17926849 0.29438845 -0.43978108
+ atom 16 type 1 force = -0.39328586 -0.16103914 -0.34803487
+ The local contribution to forces
+ atom 1 type 1 force = 0.54339355 0.04203771 -0.09317140
+ atom 2 type 1 force = 0.04509928 -0.65587701 -0.62773521
+ atom 3 type 1 force = -0.01136895 -0.24444086 -0.96723822
+ atom 4 type 1 force = -0.01601842 0.23244809 0.02847248
+ atom 5 type 1 force = 0.18882791 -0.45409338 -0.38547006
+ atom 6 type 1 force = 0.41958927 -0.13782893 0.02683528
+ atom 7 type 1 force = 0.38660111 -0.17853917 0.10034867
+ atom 8 type 1 force = 0.32022610 -0.61175822 -0.17074922
+ atom 9 type 1 force = -0.54874293 0.18142427 0.33264745
+ atom 10 type 1 force = -0.23192841 0.38163658 0.32843206
+ atom 11 type 1 force = -0.11197401 0.38256116 -0.05769241
+ atom 12 type 1 force = -0.50905868 0.64786138 0.13241919
+ atom 13 type 1 force = -0.26928788 0.21905116 0.38863042
+ atom 14 type 1 force = -0.38445445 0.30552039 0.21590270
+ atom 15 type 1 force = -0.17178781 -0.26188647 0.41925341
+ atom 16 type 1 force = 0.34915654 0.15359490 0.33125465
+ The core correction contribution to forces
+ atom 1 type 1 force = 0.00581990 0.00123163 -0.00077348
+ atom 2 type 1 force = -0.00157561 -0.00602834 -0.00418743
+ atom 3 type 1 force = 0.00181375 -0.00298915 -0.00784121
+ atom 4 type 1 force = -0.00142910 0.00351461 0.00290738
+ atom 5 type 1 force = 0.00103049 -0.00277162 -0.00428326
+ atom 6 type 1 force = 0.00245069 -0.00062888 -0.00044101
+ atom 7 type 1 force = 0.00131058 -0.00011589 0.00114748
+ atom 8 type 1 force = 0.00360056 -0.00412889 0.00206755
+ atom 9 type 1 force = -0.00261889 0.00030026 0.00509135
+ atom 10 type 1 force = -0.00130343 0.00237330 0.00354150
+ atom 11 type 1 force = -0.00113590 -0.00150036 -0.00392534
+ atom 12 type 1 force = -0.00580131 0.00823047 0.00032255
+ atom 13 type 1 force = -0.00357371 -0.00036497 0.00199148
+ atom 14 type 1 force = -0.00072659 0.00411925 -0.00006396
+ atom 15 type 1 force = -0.00221387 -0.00216932 0.00221289
+ atom 16 type 1 force = 0.00422892 0.00118652 0.00217282
+ The Hubbard contrib. to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 5 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 6 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 7 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 8 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 9 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 10 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 11 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 12 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 13 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 14 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 15 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 16 type 1 force = 0.00000000 0.00000000 0.00000000
+ The SCF correction term to forces
+ atom 1 type 1 force = 0.00000225 -0.00000033 -0.00000077
+ atom 2 type 1 force = 0.00000298 0.00000055 0.00000047
+ atom 3 type 1 force = -0.00000084 -0.00000080 -0.00000063
+ atom 4 type 1 force = -0.00000179 -0.00000178 0.00000062
+ atom 5 type 1 force = -0.00000158 0.00000056 0.00000040
+ atom 6 type 1 force = -0.00000201 0.00000090 -0.00000132
+ atom 7 type 1 force = 0.00000129 -0.00000003 0.00000045
+ atom 8 type 1 force = 0.00000158 -0.00000079 -0.00000031
+ atom 9 type 1 force = 0.00000171 -0.00000017 0.00000128
+ atom 10 type 1 force = 0.00000206 -0.00000085 -0.00000026
+ atom 11 type 1 force = -0.00000136 -0.00000014 0.00000138
+ atom 12 type 1 force = -0.00000205 0.00000071 0.00000135
+ atom 13 type 1 force = -0.00000182 0.00000029 -0.00000128
+ atom 14 type 1 force = -0.00000183 0.00000049 0.00000038
+ atom 15 type 1 force = 0.00000092 0.00000045 -0.00000061
+ atom 16 type 1 force = 0.00000056 0.00000070 0.00000014
+
+ Total force = 0.385645 Total SCF correction = 0.000008
+
+ Writing all to output data dir ./diamond.save/
+
+ init_run : 0.41s CPU 0.50s WALL ( 1 calls)
+ electrons : 9.85s CPU 11.28s WALL ( 1 calls)
+ forces : 0.12s CPU 0.12s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.38s CPU 0.47s WALL ( 1 calls)
+ potinit : 0.01s CPU 0.01s WALL ( 1 calls)
+ hinit0 : 0.01s CPU 0.02s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 8.85s CPU 10.04s WALL ( 12 calls)
+ sum_band : 0.92s CPU 1.13s WALL ( 12 calls)
+ v_of_rho : 0.07s CPU 0.08s WALL ( 13 calls)
+ mix_rho : 0.02s CPU 0.02s WALL ( 12 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.16s CPU 0.17s WALL ( 364 calls)
+ init_us_2:cp : 0.16s CPU 0.17s WALL ( 364 calls)
+ cegterg : 8.45s CPU 9.63s WALL ( 168 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.72s CPU 0.73s WALL ( 723 calls)
+ h_psi : 6.73s CPU 7.94s WALL ( 737 calls)
+ g_psi : 0.02s CPU 0.02s WALL ( 555 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.71s CPU 0.78s WALL ( 737 calls)
+ vloc_psi : 5.13s CPU 6.27s WALL ( 737 calls)
+ add_vuspsi : 0.84s CPU 0.85s WALL ( 737 calls)
+
+ General routines
+ calbec : 0.76s CPU 0.82s WALL ( 793 calls)
+ fft : 0.03s CPU 0.05s WALL ( 140 calls)
+ ffts : 0.00s CPU 0.00s WALL ( 12 calls)
+ fftw : 5.53s CPU 6.78s WALL ( 40912 calls)
+
+ Parallel routines
+
+ PWSCF : 10.43s CPU 12.01s WALL
+
+
+ This run was terminated on: 13: 8:51 3Mar2026
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/1_data_prepare/data/disp-30/scf/pw2bgw.in b/1_data_prepare/data/disp-30/scf/pw2bgw.in
new file mode 100644
index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3
--- /dev/null
+++ b/1_data_prepare/data/disp-30/scf/pw2bgw.in
@@ -0,0 +1,14 @@
+&input_pw2bgw
+ prefix = 'diamond'
+ real_or_complex = 2
+ wfng_flag = .false.
+ wfng_file = 'WFN'
+ rhog_flag = .false.
+ rhog_file = 'RHO'
+ vxcg_flag = .false.
+ vxcg_file = 'VXC'
+ vscg_flag = .true.
+ vscg_file = 'VSC'
+ vkbg_flag = .false.
+ vkbg_file = 'VKB'
+/
diff --git a/1_data_prepare/data/disp-30/scf/pw2bgw.out b/1_data_prepare/data/disp-30/scf/pw2bgw.out
new file mode 100644
index 0000000000000000000000000000000000000000..83e7c5271cf0e8243ec0e3f2474c7c7357913812
--- /dev/null
+++ b/1_data_prepare/data/disp-30/scf/pw2bgw.out
@@ -0,0 +1,57 @@
+
+ Program PW2BGW v.7.2 starts on 1Mar2026 at 11:44:12
+
+ 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
+ R & G space division: proc/nbgrp/npool/nimage = 8
+ 13584 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
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 188 188 52 4813 4813 719
+ Max 189 189 53 4816 4816 723
+ Sum 1507 1507 421 38517 38517 5769
+
+ Using Slab Decomposition
+
+ Reading collected, re-writing distributed wavefunctions
+
+ NLCC is present
+
+ call write_vscg
+ done write_vscg
+
+
+ write_vscg : 0.00s CPU 0.00s WALL ( 1 calls)
+
+ PW2BGW : 0.06s CPU 0.08s WALL
+
+
+ This run was terminated on: 11:44:13 1Mar2026
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/1_data_prepare/data/disp-35/scf/diamond.save/C.upf b/1_data_prepare/data/disp-35/scf/diamond.save/C.upf
new file mode 100644
index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96
--- /dev/null
+++ b/1_data_prepare/data/disp-35/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 1.7100 1.7200 1.7300 1.7400 1.7500
+1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
+1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
+1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900
+2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
+2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
+2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
+2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
+2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
+2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
+2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
+2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
+2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100
+2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900
+2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
+2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500
+2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
+3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
+3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
+3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
+3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
+3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300
+3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
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diff --git a/1_data_prepare/data/disp-35/scf/diamond.save/data-file-schema.xml b/1_data_prepare/data/disp-35/scf/diamond.save/data-file-schema.xml
new file mode 100644
index 0000000000000000000000000000000000000000..b5bc30ac3391923e93076258f6c4e51cc5d9febe
--- /dev/null
+++ b/1_data_prepare/data/disp-35/scf/diamond.save/data-file-schema.xml
@@ -0,0 +1,1371 @@
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+ This run was terminated on: 13:10: 2 3 Mar 2026
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+
+
diff --git a/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/element.dat
new file mode 100644
index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71
--- /dev/null
+++ b/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/element.dat
@@ -0,0 +1,16 @@
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
diff --git a/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/info.json
new file mode 100644
index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e
--- /dev/null
+++ b/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/info.json
@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}
\ No newline at end of file
diff --git a/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/lat.dat
new file mode 100644
index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1
--- /dev/null
+++ b/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/lat.dat
@@ -0,0 +1,3 @@
+0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00
+3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00
+3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00
diff --git a/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/orbital_types.dat
new file mode 100644
index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a
--- /dev/null
+++ b/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/orbital_types.dat
@@ -0,0 +1,16 @@
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
diff --git a/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/rlat.dat
new file mode 100644
index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442
--- /dev/null
+++ b/1_data_prepare/data/disp-39/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/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/site_positions.dat
new file mode 100644
index 0000000000000000000000000000000000000000..04fc49000a8477933eb1e70873ef16444dcf395e
--- /dev/null
+++ b/1_data_prepare/data/disp-39/reconstruction/aohamiltonian/site_positions.dat
@@ -0,0 +1,3 @@
+8.432733594091315621e-03 9.622966183685515151e-01 1.818910719996292613e+00 2.689606206537143773e+00 1.726313688525128454e+00 2.664844155428523376e+00 3.539563752342631986e+00 4.407366240129022117e+00 4.847285999809291396e-02 9.805155440015894674e-01 1.833529114725868325e+00 2.662747672564031998e+00 1.776784561788103511e+00 2.587823399678510050e+00 3.618627307896098433e+00 4.438209282756800711e+00
+2.209703246484063036e-02 8.868205928168325647e-01 1.795160805411682992e+00 2.644628129575593345e+00 5.427985284760111079e-03 8.853231238596672714e-01 1.788142243909016438e+00 2.738535390287405225e+00 1.804859716937889713e+00 2.615568156734368266e+00 3.533468987281022766e+00 4.473184678598576269e+00 1.824040412487817786e+00 2.740467010385640556e+00 3.623335254519909121e+00 4.403464763754302069e+00
+-5.451995383472824780e-02 8.926924805752767256e-01 4.765683166574592039e-02 9.098251756785594724e-01 1.781838499325303138e+00 2.581157546071259468e+00 1.791492818450481028e+00 2.631941255902930266e+00 1.751188633385908577e+00 2.721207706937716964e+00 1.853123263817338273e+00 2.688266090216790527e+00 3.606674433715738814e+00 4.375625397791344184e+00 3.512451676237970943e+00 4.448003945636002321e+00
diff --git a/1_data_prepare/data/disp-39/reconstruction/calc.py b/1_data_prepare/data/disp-39/reconstruction/calc.py
new file mode 100644
index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082
--- /dev/null
+++ b/1_data_prepare/data/disp-39/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/1_data_prepare/data/disp-39/reconstruction/hpro.log b/1_data_prepare/data/disp-39/reconstruction/hpro.log
new file mode 100644
index 0000000000000000000000000000000000000000..9889f8c36e7f7f9029852d771487c473026c07fa
--- /dev/null
+++ b/1_data_prepare/data/disp-39/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 1208 blocks
+ 10%|████ | 121/1208 [00:16<02:26, 7.40it/s]
+ 20%|████████ | 242/1208 [00:29<01:56, 8.31it/s]
+ 30%|████████████ | 363/1208 [00:46<01:50, 7.67it/s]
+ 40%|████████████████ | 484/1208 [01:05<01:40, 7.22it/s]
+ 50%|████████████████████ | 605/1208 [01:21<01:22, 7.35it/s]
+ 60%|████████████████████████ | 726/1208 [01:34<01:01, 7.85it/s]
+ 70%|████████████████████████████ | 847/1208 [01:54<00:50, 7.19it/s]
+ 80%|████████████████████████████████ | 968/1208 [02:09<00:32, 7.35it/s]
+ 90%|████████████████████████████████████ | 1089/1208 [02:25<00:16, 7.42it/s]
+100%|████████████████████████████████████████| 1208/1208 [02:40<00:00, 7.51it/s]
+Done, elapsed time: 161.0s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:44
+
diff --git a/1_data_prepare/data/disp-39/scf/diamond.xml b/1_data_prepare/data/disp-39/scf/diamond.xml
new file mode 100644
index 0000000000000000000000000000000000000000..720e4177fdab916dd342b99eb9b08b3a3a0068ff
--- /dev/null
+++ b/1_data_prepare/data/disp-39/scf/diamond.xml
@@ -0,0 +1,1371 @@
+
+
+
+
+ QEXSD_23.03.10
+ XML file generated by PWSCF
+ This run was terminated on: 13:10:58 3 Mar 2026
+
+
+
+ 8
+ 1
+ 1
+ 1
+ 1
+ 8
+
+
+
+
+ scf
+ from_scratch
+ diamond
+ ../../../../pseudos
+ ./
+ false
+ true
+ true
+ low
+ 10000000
+ 1
+ 5.000000000000000E-05
+ 5.000000000000000E-04
+ 5.000000000000000E-01
+ low
+ 100000
+ false
+ false
+
+
+
+ 1.201100000000000E+01
+ C.upf
+
+
+
+
+ 1.593555695823672E-02 4.175733948220598E-02 -1.030277809680253E-01
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+ 6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00
+ |
+
+
+ PBE
+
+
+ false
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+
+ 0.000000000000000E+00
+ fixed
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+
+ false
+ 3.000000000000000E+01
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+
+ davidson
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+ 20
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+
+
+ Monkhorst-Pack
+
+
+ none
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+
+ none
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+ all
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+ false
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diff --git a/1_data_prepare/data/disp-39/scf/pw.in b/1_data_prepare/data/disp-39/scf/pw.in
new file mode 100644
index 0000000000000000000000000000000000000000..5547b270c1376a911926b8fd9379387548872d14
--- /dev/null
+++ b/1_data_prepare/data/disp-39/scf/pw.in
@@ -0,0 +1,47 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond'
+ pseudo_dir = '../../../../pseudos'
+ outdir = './'
+/
+
+&SYSTEM
+ ibrav = 0
+ A = 2.522249888492415
+ ecutwfc = 60.0
+ nat = 16
+ ntyp = 1
+/
+
+&ELECTRONS
+ conv_thr = 1e-10
+/
+
+CELL_PARAMETERS alat
+ 0.00000000 1.41421356 1.41421356
+ 1.41421356 0.00000000 1.41421356
+ 1.41421356 1.41421356 0.00000000
+
+ATOMIC_SPECIES
+ C 12.011 C.upf
+
+ATOMIC_POSITIONS crystal
+ C -0.005726893046 -0.009557646867 0.011921743755
+ C 0.114552348689 0.135711873668 0.134065703844
+ C 1.003351123787 1.010009356083 0.499917955709
+ C 0.121228917756 0.133838415090 0.620186313887
+ C 0.008543986000 0.490990216542 -0.007022263183
+ C 0.112368448979 0.611252954925 0.135829791679
+ C 0.005616948422 0.496623819618 0.495684493982
+ C 0.135002860482 0.602855636179 0.632739049258
+ C 0.491670240058 -0.000728654830 0.014317906310
+ C 0.610633630847 0.152250503911 0.122634706246
+ C 0.498046416968 0.021472300443 0.492553243684
+ C 0.630600378348 0.123048652193 0.623446350406
+ C 0.512185349980 0.498937284174 -0.000819941049
+ C 0.634744745080 0.591951470394 0.133538689779
+ C 0.493013684485 0.491693822801 0.522779771316
+ C 0.618623413157 0.628363956758 0.615877502620
+
+K_POINTS automatic
+2 2 2 0 0 0
diff --git a/1_data_prepare/data/disp-39/scf/pw2bgw.out b/1_data_prepare/data/disp-39/scf/pw2bgw.out
new file mode 100644
index 0000000000000000000000000000000000000000..4f2a1a76c1c9ec25f196ca98340cb53791f9b2d3
--- /dev/null
+++ b/1_data_prepare/data/disp-39/scf/pw2bgw.out
@@ -0,0 +1,57 @@
+
+ Program PW2BGW v.7.2 starts on 1Mar2026 at 11:45:43
+
+ 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
+ R & G space division: proc/nbgrp/npool/nimage = 8
+ 13190 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
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 188 188 52 4813 4813 719
+ Max 189 189 53 4816 4816 723
+ Sum 1507 1507 421 38517 38517 5769
+
+ Using Slab Decomposition
+
+ Reading collected, re-writing distributed wavefunctions
+
+ NLCC is present
+
+ call write_vscg
+ done write_vscg
+
+
+ write_vscg : 0.00s CPU 0.00s WALL ( 1 calls)
+
+ PW2BGW : 0.06s CPU 0.08s WALL
+
+
+ This run was terminated on: 11:45:43 1Mar2026
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/1_data_prepare/data/disp-42/scf/diamond.save/data-file-schema.xml b/1_data_prepare/data/disp-42/scf/diamond.save/data-file-schema.xml
new file mode 100644
index 0000000000000000000000000000000000000000..1723ffa779d4cc2b34c71950ee29e889b07d82e5
--- /dev/null
+++ b/1_data_prepare/data/disp-42/scf/diamond.save/data-file-schema.xml
@@ -0,0 +1,1371 @@
+
+
+
+
+ QEXSD_23.03.10
+ XML file generated by PWSCF
+ This run was terminated on: 13:11:43 3 Mar 2026
+
+
+
+ 8
+ 1
+ 1
+ 1
+ 1
+ 8
+
+
+
+
+ scf
+ from_scratch
+ diamond
+ ../../../../pseudos
+ ./
+ false
+ true
+ true
+ low
+ 10000000
+ 1
+ 5.000000000000000E-05
+ 5.000000000000000E-04
+ 5.000000000000000E-01
+ low
+ 100000
+ false
+ false
+
+
+
+ 1.201100000000000E+01
+ C.upf
+
+
+
+
+ -2.946586149559492E-02 1.714011974212695E-01 8.973277141668813E-02
+ 1.240640931991619E+00 1.784321095246704E+00 1.714603114725362E+00
+ 1.010815125878304E+01 1.005224413528478E+01 1.365124736409408E+01
+ 5.198735046921172E+00 4.938647637016052E+00 1.746700655995407E+00
+ 3.223433328624971E+00 -2.085680386938313E-01 3.275580624807267E+00
+ 5.185864804159829E+00 1.829254892426698E+00 5.133057080089685E+00
+ 6.850271671146846E+00 3.448361385014422E+00 3.273348575462391E+00
+ 8.491113569244623E+00 5.176494189435213E+00 5.169522128755775E+00
+ 1.797376523410507E-01 3.477406560174361E+00 3.423457806264687E+00
+ 1.846946537542514E+00 5.051480373113438E+00 4.922169681281681E+00
+ 3.345674385514366E+00 6.628040116365916E+00 3.268254375790743E+00
+ 5.033641749850330E+00 8.306019814124548E+00 5.008932770660917E+00
+ 3.084053489605949E+00 3.402571872846384E+00 6.740835316691769E+00
+ 4.931963908048274E+00 5.155153307224781E+00 8.567556406417301E+00
+ 6.497625245831509E+00 6.625345800225417E+00 6.624375604068406E+00
+ 8.283723588691789E+00 8.551214766107934E+00 8.396514078642534E+00
+
+
+ 0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00
+ 6.740653075229095E+00 0.000000000000000E+00 6.740653075229095E+00
+ 6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00
+ |
+
+
+ PBE
+
+
+ false
+ false
+ false
+
+
+ 0.000000000000000E+00
+ fixed
+
+
+ false
+ 3.000000000000000E+01
+ 1.200000000000000E+02
+
+
+ davidson
+ plain
+ 7.000000000000000E-01
+ 5.000000000000000E-11
+ 8
+ 100
+ 100
+ false
+ false
+ false
+ false
+ 0.000000000000000E+00
+ false
+ 20
+ 20
+ 4
+ 16
+ false
+
+
+ Monkhorst-Pack
+
+
+ none
+ 1.000000000000000E+02
+ false
+ false
+
+
+ none
+ 0.000000000000000E+00
+ 1.921760000000000E+02
+ all
+
+
+ false
+ false
+ false
+ false
+ false
+ false
+
+
+
+ 0
+
+
+ 1.256315000000000E+01
+ 1.428806304931641E+01
+
+
+ 4.134760000000000E-01
+ 4.991009235382080E-01
+
+
+ 8.878999999999998E-03
+ 1.457715034484863E-02
+
+
+ 2.410999999999996E-03
+ 2.409934997558594E-03
+
+
+ 1.308000000000004E-03
+ 1.309871673583984E-03
+
+
+ 3.479199999999416E-02
+ 4.738736152648926E-02
+
+
+ 3.197973999999917E+00
+ 3.970719099044800E+00
+
+
+ 7.290999999999999E-03
+ 1.094007492065430E-02
+
+
+ 7.104499999999980E-02
+ 8.252573013305664E-02
+
+
+ 7.216200000000406E-02
+ 8.293485641479492E-02
+
+
+ 4.434000000001603E-03
+ 5.142211914062500E-03
+
+
+ 3.883780000000000E-01
+ 4.646282196044922E-01
+
+
+ 1.882449999999913E-01
+ 2.099971771240234E-01
+
+
+ 1.858010000000014E-01
+ 2.076773643493652E-01
+
+
+ 3.505000000000036E-03
+ 6.979227066040039E-03
+
+
+ 3.453999999999902E-03
+ 6.910324096679688E-03
+
+
+ 3.677560000000000E-01
+ 4.301791191101074E-01
+
+
+ 3.676740000000001E-01
+ 4.301061630249023E-01
+
+
+ 3.674560000000000E-01
+ 4.298663139343262E-01
+
+
+ 3.087440000000000E-01
+ 3.679831027984619E-01
+
+
+ 8.135791000000010E+00
+ 9.544465541839600E+00
+
+
+ 8.130454000000002E+00
+ 9.539299726486206E+00
+
+
+ 8.080501999999981E+00
+ 9.485273122787476E+00
+
+
+ 6.136999999999968E+00
+ 7.448476314544678E+00
+
+
+ 6.518920000000083E+00
+ 7.915021419525146E+00
+
+
+ 8.677090000000049E-01
+ 9.462904930114746E-01
+
+
+ 9.169619999999838E-01
+ 9.967021942138672E-01
+
+
+ 1.063923999999997E+00
+ 1.079276323318481E+00
+
+
+ 2.626800000000007E-02
+ 2.730774879455566E-02
+
+
+ 2.050699999999994E-02
+ 2.246904373168945E-02
+
+
+ 9.733859999999925E-01
+ 9.915201663970947E-01
+
+
+ 1.171299999999992E-02
+ 1.177191734313965E-02
+
+
+ 1.200567800000000E+01
+ 1.363247799873352E+01
+
+
+ 1.087800100000000E+01
+ 1.228274941444397E+01
+
+
+ 1.041865899999999E+01
+ 1.181128311157227E+01
+
+
+ 1.389509999999952E-01
+ 1.420190334320068E-01
+
+
+ 2.146610000000031E-01
+ 2.177836894989014E-01
+
+
+ 2.576999999999785E-02
+ 2.638125419616699E-02
+
+
+ 5.937700000000170E-01
+ 6.074695587158203E-01
+
+
+ 9.592749999999803E-01
+ 9.741179943084717E-01
+
+
+ 4.782090000000050E-01
+ 4.845440387725830E-01
+
+
+ 1.032917000000001E+00
+ 1.233894824981689E+00
+
+
+ 7.399999999790907E-05
+ 8.201599121093750E-05
+
+
+ 1.026079000000001E+00
+ 1.225704193115234E+00
+
+
+ 1.306099999999333E-02
+ 1.606178283691406E-02
+
+
+ 7.580099999999845E-02
+ 8.699107170104980E-02
+
+
+ 2.917999999997534E-03
+ 3.658771514892578E-03
+
+
+ 2.493000000002965E-03
+ 2.901554107666016E-03
+
+
+ 2.003799999999956E-02
+ 2.138447761535645E-02
+
+
+ 1.137130000000006E-01
+ 1.148099899291992E-01
+
+
+ 1.137060000000005E-01
+ 1.148030757904053E-01
+
+
+ 9.696199999999955E-02
+ 9.801602363586426E-02
+
+
+ 1.594000000000761E-03
+ 1.598119735717773E-03
+
+
+ 9.669000000000594E-03
+ 9.702205657958984E-03
+
+
+ 4.415999999999087E-03
+ 4.415035247802734E-03
+
+
+
+
diff --git a/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/element.dat
new file mode 100644
index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71
--- /dev/null
+++ b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/element.dat
@@ -0,0 +1,16 @@
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
+6
diff --git a/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/info.json
new file mode 100644
index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e
--- /dev/null
+++ b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/info.json
@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}
\ No newline at end of file
diff --git a/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/lat.dat
new file mode 100644
index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1
--- /dev/null
+++ b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/lat.dat
@@ -0,0 +1,3 @@
+0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00
+3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00
+3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00
diff --git a/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/orbital_types.dat
new file mode 100644
index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a
--- /dev/null
+++ b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/orbital_types.dat
@@ -0,0 +1,16 @@
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
+0 0 1 1 2
diff --git a/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/rlat.dat
new file mode 100644
index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442
--- /dev/null
+++ b/1_data_prepare/data/disp-50/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/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/site_positions.dat
new file mode 100644
index 0000000000000000000000000000000000000000..55ce09b318a46b05568fe38ac67b64ceb4b6e0e8
--- /dev/null
+++ b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/site_positions.dat
@@ -0,0 +1,3 @@
+5.468554582062907371e-02 9.126500419115678442e-01 1.641401180316938158e+00 2.567036375485802324e+00 1.733158927393375626e+00 2.538661361765327751e+00 3.554528143485911507e+00 4.498892616008519418e+00 -2.878149164395544732e-02 9.125724399432414424e-01 1.811003029361714756e+00 2.614570371549736816e+00 1.854715871698566998e+00 2.600889129518173526e+00 3.560324960133868455e+00 4.378433407427495538e+00
+-1.092764568270368497e-01 8.622078283057640347e-01 1.816192223754240720e+00 2.553461263464569697e+00 1.226982167160985820e-01 8.024280442899630605e-01 1.739637015165877765e+00 2.764641903499486908e+00 1.677416184036649272e+00 2.598149284238951306e+00 3.563107809589535879e+00 4.440317940017005860e+00 1.866319945582071149e+00 2.555527657956413012e+00 3.451028380211890401e+00 4.475331383481843339e+00
+9.695551876633355659e-02 9.032210768074668827e-01 -8.234972060118864179e-02 9.807650693701120970e-01 1.740635881839939891e+00 2.774114927820157561e+00 1.796301456914900063e+00 2.791129936603588657e+00 1.750422785987631791e+00 2.598677925142186762e+00 1.786123758486142021e+00 2.601311346789906054e+00 3.419304968829410374e+00 4.406748082421635182e+00 3.493251212712920495e+00 4.464297544100737980e+00
diff --git a/1_data_prepare/data/disp-50/reconstruction/calc.py b/1_data_prepare/data/disp-50/reconstruction/calc.py
new file mode 100644
index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082
--- /dev/null
+++ b/1_data_prepare/data/disp-50/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/1_data_prepare/data/disp-50/reconstruction/hpro.log b/1_data_prepare/data/disp-50/reconstruction/hpro.log
new file mode 100644
index 0000000000000000000000000000000000000000..9986e3cc6a965e27268f90c867cbe72a1cb90f90
--- /dev/null
+++ b/1_data_prepare/data/disp-50/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 1207 blocks
+ 10%|████ | 121/1207 [00:16<02:28, 7.29it/s]
+ 20%|████████ | 242/1207 [00:32<02:06, 7.60it/s]
+ 30%|████████████ | 363/1207 [00:46<01:44, 8.05it/s]
+ 40%|████████████████ | 484/1207 [01:00<01:28, 8.13it/s]
+ 50%|████████████████████ | 605/1207 [01:15<01:13, 8.17it/s]
+ 60%|████████████████████████ | 726/1207 [01:27<00:55, 8.72it/s]
+ 70%|████████████████████████████ | 847/1207 [01:46<00:45, 7.83it/s]
+ 80%|████████████████████████████████ | 968/1207 [02:01<00:30, 7.92it/s]
+ 90%|████████████████████████████████████ | 1089/1207 [02:20<00:16, 7.36it/s]
+100%|████████████████████████████████████████| 1207/1207 [02:37<00:00, 7.64it/s]
+Done, elapsed time: 157.9s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:41
+
diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/C.upf b/1_data_prepare/data/disp-50/scf/diamond.save/C.upf
new file mode 100644
index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96
--- /dev/null
+++ b/1_data_prepare/data/disp-50/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
+
+
+
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+
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diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/data-file-schema.xml b/1_data_prepare/data/disp-50/scf/diamond.save/data-file-schema.xml
new file mode 100644
index 0000000000000000000000000000000000000000..f551c4abd8aac69d335c85d9310d6587c08072ad
--- /dev/null
+++ b/1_data_prepare/data/disp-50/scf/diamond.save/data-file-schema.xml
@@ -0,0 +1,1371 @@
+
+
+
+
+ QEXSD_23.03.10
+ XML file generated by PWSCF
+ This run was terminated on: 13:13:46 3 Mar 2026
+
+
+
+ 8
+ 1
+ 1
+ 1
+ 1
+ 8
+
+
+
+
+ scf
+ from_scratch
+ diamond
+ ../../../../pseudos
+ ./
+ false
+ true
+ true
+ low
+ 10000000
+ 1
+ 5.000000000000000E-05
+ 5.000000000000000E-04
+ 5.000000000000000E-01
+ low
+ 100000
+ false
+ false
+
+
+
+ 1.201100000000000E+01
+ C.upf
+
+
+
+
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diff --git a/1_data_prepare/data/disp-50/scf/diamond.xml b/1_data_prepare/data/disp-50/scf/diamond.xml
new file mode 100644
index 0000000000000000000000000000000000000000..f551c4abd8aac69d335c85d9310d6587c08072ad
--- /dev/null
+++ b/1_data_prepare/data/disp-50/scf/diamond.xml
@@ -0,0 +1,1371 @@
+
+
+
+
+ QEXSD_23.03.10
+ XML file generated by PWSCF
+ This run was terminated on: 13:13:46 3 Mar 2026
+
+
+
+ 8
+ 1
+ 1
+ 1
+ 1
+ 8
+
+
+
+
+ scf
+ from_scratch
+ diamond
+ ../../../../pseudos
+ ./
+ false
+ true
+ true
+ low
+ 10000000
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+ low
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diff --git a/1_data_prepare/data/disp-50/scf/pw.in b/1_data_prepare/data/disp-50/scf/pw.in
new file mode 100644
index 0000000000000000000000000000000000000000..9959f16d451bf15770e6c04b05662dbb4491df81
--- /dev/null
+++ b/1_data_prepare/data/disp-50/scf/pw.in
@@ -0,0 +1,47 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond'
+ pseudo_dir = '../../../../pseudos'
+ outdir = './'
+/
+
+&SYSTEM
+ ibrav = 0
+ A = 2.522249888492415
+ ecutwfc = 60.0
+ nat = 16
+ ntyp = 1
+/
+
+&ELECTRONS
+ conv_thr = 1e-10
+/
+
+CELL_PARAMETERS alat
+ 0.00000000 1.41421356 1.41421356
+ 1.41421356 0.00000000 1.41421356
+ 1.41421356 1.41421356 0.00000000
+
+ATOMIC_SPECIES
+ C 12.011 C.upf
+
+ATOMIC_POSITIONS crystal
+ C -0.009392554517 0.036573804539 -0.021242841305
+ C 0.119537267136 0.133678622235 0.122180655168
+ C 1.012957852943 0.963955597953 0.496207334867
+ C 0.135574706752 0.139380457251 0.580282109929
+ C 0.018247150441 0.469735995888 0.016151003973
+ C 0.145483825485 0.632232723323 0.079474975974
+ C -0.002605785172 0.506194643615 0.490308901595
+ C 0.148146793492 0.634339872724 0.626914015387
+ C 0.484527679266 0.006199202458 -0.014268025464
+ C 0.600540338125 0.127992862550 0.127844659325
+ C 0.495966994811 0.004768569986 0.502941839468
+ C 0.620557740131 0.108713734065 0.624274876315
+ C 0.480923611566 0.477670436940 0.042294764318
+ C 0.611352202643 0.624069183745 0.105083922839
+ C 0.474341832767 0.504982870051 0.493145798975
+ C 0.639360179854 0.612195061795 0.615288372529
+
+K_POINTS automatic
+2 2 2 0 0 0
diff --git a/1_data_prepare/data/disp-50/scf/pw.out b/1_data_prepare/data/disp-50/scf/pw.out
new file mode 100644
index 0000000000000000000000000000000000000000..16e8a1a917f42f381400bdd45a4842461b8ad116
--- /dev/null
+++ b/1_data_prepare/data/disp-50/scf/pw.out
@@ -0,0 +1,538 @@
+
+ Program PWSCF v.7.2 starts on 3Mar2026 at 13:13:33
+
+ 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
+ 9084 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
+
+ R & G space division: proc/nbgrp/npool/nimage = 8
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 188 188 52 4813 4813 719
+ Max 189 189 53 4816 4816 723
+ Sum 1507 1507 421 38517 38517 5769
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 4.7664 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= 32
+ kinetic-energy cutoff = 60.0000 Ry
+ charge density cutoff = 240.0000 Ry
+ scf convergence threshold = 1.0E-10
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ 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 1.414214 1.414214 )
+ a(2) = ( 1.414214 0.000000 1.414214 )
+ a(3) = ( 1.414214 1.414214 0.000000 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( -0.353553 0.353553 0.353553 )
+ b(2) = ( 0.353553 -0.353553 0.353553 )
+ b(3) = ( 0.353553 0.353553 -0.353553 )
+
+
+ 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)
+
+ No symmetry found
+
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 C tau( 1) = ( 0.0216813 -0.0433250 0.0384401 )
+ 2 C tau( 2) = ( 0.3618397 0.3418408 0.3581013 )
+ 3 C tau( 3) = ( 2.0649822 2.1342819 2.7957778 )
+ 4 C tau( 4) = ( 1.0177566 1.0123744 0.3888453 )
+ 5 C tau( 5) = ( 0.6871480 0.0486463 0.6901124 )
+ 6 C tau( 6) = ( 1.0065067 0.3181398 1.0998573 )
+ 7 C tau( 7) = ( 1.4092688 0.6897164 0.7121822 )
+ 8 C tau( 8) = ( 1.7836824 1.0961015 1.1066033 )
+ 9 C tau( 9) = ( -0.0114110 0.6650476 0.6939926 )
+ 10 C tau( 10) = ( 0.3618089 1.0300919 1.0303015 )
+ 11 C tau( 11) = ( 0.7180109 1.4126704 0.7081470 )
+ 12 C tau( 12) = ( 1.0366024 1.7604592 1.0313456 )
+ 13 C tau( 13) = ( 0.7353418 0.7399425 1.3556567 )
+ 14 C tau( 14) = ( 1.0311782 1.0131937 1.7471497 )
+ 15 C tau( 15) = ( 1.4115671 1.3682341 1.3849743 )
+ 16 C tau( 16) = ( 1.7359237 1.7743410 1.7699664 )
+
+ number of k points= 14
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
+ k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481
+ k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481
+ k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481
+ k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481
+ k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481
+ k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481
+ k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481
+ k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481
+ k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481
+ k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481
+ k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481
+ k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481
+ k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481
+
+ Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48)
+
+ Estimated max dynamical RAM per process > 10.30 MB
+
+ Estimated total dynamical RAM > 82.36 MB
+
+ Initial potential from superposition of free atoms
+
+ starting charge 63.9993, renormalised to 64.0000
+ Starting wfcs are 64 randomized atomic wfcs
+
+ total cpu time spent up to now is 0.6 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-02, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 1.4 secs
+
+ total energy = -192.02118699 Ry
+ estimated scf accuracy < 0.93090612 Ry
+
+ iteration # 2 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.45E-03, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 2.1 secs
+
+ total energy = -192.09518750 Ry
+ estimated scf accuracy < 0.04083881 Ry
+
+ iteration # 3 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 6.38E-05, avg # of iterations = 3.2
+
+ total cpu time spent up to now is 3.0 secs
+
+ total energy = -192.10902457 Ry
+ estimated scf accuracy < 0.00384858 Ry
+
+ iteration # 4 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 6.01E-06, avg # of iterations = 3.9
+
+ total cpu time spent up to now is 4.0 secs
+
+ total energy = -192.11075689 Ry
+ estimated scf accuracy < 0.00043494 Ry
+
+ iteration # 5 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 6.80E-07, avg # of iterations = 4.2
+
+ total cpu time spent up to now is 4.9 secs
+
+ total energy = -192.11094432 Ry
+ estimated scf accuracy < 0.00003934 Ry
+
+ iteration # 6 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 6.15E-08, avg # of iterations = 4.6
+
+ total cpu time spent up to now is 5.9 secs
+
+ total energy = -192.11095941 Ry
+ estimated scf accuracy < 0.00000319 Ry
+
+ iteration # 7 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 4.99E-09, avg # of iterations = 5.5
+
+ total cpu time spent up to now is 7.2 secs
+
+ total energy = -192.11096173 Ry
+ estimated scf accuracy < 0.00000215 Ry
+
+ iteration # 8 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 3.35E-09, avg # of iterations = 2.5
+
+ total cpu time spent up to now is 8.0 secs
+
+ total energy = -192.11096194 Ry
+ estimated scf accuracy < 0.00000020 Ry
+
+ iteration # 9 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 3.12E-10, avg # of iterations = 5.0
+
+ total cpu time spent up to now is 9.2 secs
+
+ total energy = -192.11096206 Ry
+ estimated scf accuracy < 0.00000009 Ry
+
+ iteration # 10 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.48E-10, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 9.9 secs
+
+ total energy = -192.11096206 Ry
+ estimated scf accuracy < 0.00000002 Ry
+
+ iteration # 11 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 2.75E-11, avg # of iterations = 4.7
+
+ total cpu time spent up to now is 10.9 secs
+
+ total energy = -192.11096206 Ry
+ estimated scf accuracy < 5.8E-10 Ry
+
+ iteration # 12 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 9.09E-13, avg # of iterations = 5.0
+
+ total cpu time spent up to now is 12.0 secs
+
+ total energy = -192.11096206 Ry
+ estimated scf accuracy < 6.2E-10 Ry
+
+ iteration # 13 ecut= 60.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 9.09E-13, avg # of iterations = 3.0
+
+ total cpu time spent up to now is 12.8 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev):
+
+ -8.3529 -3.2043 -2.8864 -2.6892 -2.2137 -0.7701 -0.6844 -0.3506
+ -0.0010 0.2054 0.3094 0.8022 0.9854 1.4016 1.4277 6.3671
+ 6.6539 6.8502 6.8832 7.1874 7.4269 9.3511 9.7292 10.1993
+ 10.4480 10.6961 11.0552 11.3145 11.6635 12.8332 13.5479 14.9235
+
+ k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev):
+
+ -7.6085 -5.4234 -3.2258 -2.9593 -2.2134 -1.7967 -1.3148 -0.9521
+ 0.5014 1.0477 1.5423 2.2646 2.8576 3.3553 4.2024 5.5498
+ 5.8918 6.3008 6.9650 7.3116 7.6374 8.0465 8.5730 8.9956
+ 9.0906 9.4528 9.6680 10.4690 10.8395 11.1313 12.1017 12.9332
+
+ k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev):
+
+ -7.3906 -4.7391 -4.0824 -3.4762 -3.3349 -3.1771 0.0250 0.8355
+ 1.0424 1.5574 2.1774 2.5366 3.1582 3.3584 4.9384 5.3319
+ 5.5953 5.8101 6.0449 6.9648 7.1799 7.5789 7.9624 8.2118
+ 8.4391 9.7796 10.0010 10.3906 10.7062 11.3369 11.5474 12.3540
+
+ k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev):
+
+ -6.4489 -5.8845 -5.3868 -3.3821 -2.9845 -1.5220 -0.7305 -0.2766
+ 1.1531 1.6233 2.5216 3.6739 3.8149 4.7362 5.0531 5.2563
+ 5.5709 5.9406 6.4060 6.6029 7.0858 7.3115 7.9604 8.2622
+ 8.5523 8.6641 9.1700 9.5600 9.6848 10.2981 11.0675 12.1273
+
+ k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev):
+
+ -7.6191 -5.4068 -3.1475 -2.6691 -2.5256 -1.8943 -1.6239 -1.0402
+ 0.9682 1.1849 1.5124 2.7328 2.9216 3.6317 4.0126 5.2110
+ 5.5107 5.8266 7.0030 7.2502 7.6819 7.9869 8.3344 8.6525
+ 9.2301 9.3649 10.0689 10.3125 10.7687 11.5634 11.9799 13.5996
+
+ k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev):
+
+ -7.6554 -5.2749 -3.1873 -2.7086 -2.5586 -1.9032 -1.6382 -1.0743
+ 0.7504 1.1796 1.7801 2.6990 3.2429 3.6242 3.9777 5.0096
+ 5.5038 5.7532 7.2169 7.3394 7.7974 7.9622 8.1981 8.4303
+ 9.2536 9.5147 9.7001 9.8433 11.0026 11.6745 12.4851 13.4959
+
+ k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev):
+
+ -7.6153 -5.4193 -3.2111 -2.9756 -2.2279 -1.7026 -1.4033 -1.2041
+ 0.7620 1.2256 1.4891 2.5841 3.3841 3.5480 3.8742 5.0405
+ 5.3222 5.7371 7.0536 7.4228 7.8534 7.9471 8.3289 8.7093
+ 9.0817 9.6052 9.8292 10.1168 10.9271 11.5353 12.2549 13.8289
+
+ k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev):
+
+ -7.3719 -4.6853 -4.2995 -3.6846 -3.1640 -3.0099 0.4592 0.7526
+ 1.0582 1.2589 2.0420 2.7467 3.0585 3.3813 4.9906 5.1268
+ 5.4300 5.6026 6.1609 6.9845 7.3927 7.6934 7.8509 8.2705
+ 8.5605 9.6563 10.1112 10.5396 10.7828 11.0625 11.4667 12.4739
+
+ k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev):
+
+ -7.3751 -4.6960 -4.1431 -3.8781 -3.2237 -2.8845 0.5055 0.7371
+ 0.9329 1.2286 2.3679 2.5162 2.9249 3.4232 5.0347 5.2105
+ 5.3391 5.6040 6.3771 6.9795 7.2155 7.7967 8.0505 8.3151
+ 8.4217 9.8200 9.9755 10.5025 10.6879 11.0941 11.3792 12.2342
+
+ k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev):
+
+ -6.5938 -5.8773 -4.9223 -3.7795 -3.1580 -1.2213 -0.8942 -0.2694
+ 1.3633 1.8332 2.0797 3.7630 4.1660 4.8071 5.2024 5.3545
+ 5.5282 5.7784 6.3205 6.5907 7.0025 7.3707 7.7682 7.9264
+ 8.2280 8.7985 8.9929 9.3900 9.9233 10.2105 10.9681 12.8288
+
+ k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev):
+
+ -6.4703 -5.8046 -5.4243 -3.3810 -3.1925 -1.2848 -0.7046 -0.2882
+ 1.2901 1.6377 2.2772 3.6077 4.4705 4.6954 4.8749 5.1125
+ 5.6266 6.0170 6.2300 6.3854 7.0191 7.1519 7.8629 8.0982
+ 8.6308 8.8354 9.0256 9.5318 9.8710 10.3088 10.6642 12.9338
+
+ k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev):
+
+ -6.5842 -5.6230 -5.3698 -3.6754 -3.0655 -1.1057 -0.6011 -0.5137
+ 1.3028 1.3810 2.3495 3.5069 4.1893 4.6393 5.2622 5.3924
+ 5.6456 5.9155 6.2634 6.7075 6.9830 7.2376 7.7364 8.1921
+ 8.5354 8.9484 9.2990 9.3982 9.7003 10.1399 11.0304 12.1738
+
+ k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev):
+
+ -6.4490 -5.8420 -5.4094 -3.4644 -3.0626 -1.2223 -0.7425 -0.3066
+ 1.1817 1.3519 2.4581 3.7489 4.0556 4.4834 5.1025 5.2896
+ 5.6943 6.1142 6.3643 6.5817 6.9171 7.1761 8.0834 8.2591
+ 8.5791 8.8993 9.1778 9.5081 9.7588 10.2516 10.9744 11.7368
+
+ k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev):
+
+ -6.5946 -5.6620 -5.3164 -3.5778 -3.1984 -0.9778 -0.8369 -0.4931
+ 1.3610 1.8668 2.0175 3.6425 4.4233 4.7360 5.0229 5.1854
+ 5.7020 5.7942 6.1850 6.5552 6.9574 7.3040 7.6384 8.1910
+ 8.3940 8.8672 9.1049 9.5427 9.8769 10.2368 10.5953 12.9904
+
+ highest occupied level (ev): 14.9235
+
+! total energy = -192.11096206 Ry
+ estimated scf accuracy < 2.6E-11 Ry
+
+ The total energy is the sum of the following terms:
+ one-electron contribution = 64.08448055 Ry
+ hartree contribution = 16.34160327 Ry
+ xc contribution = -69.50664379 Ry
+ ewald contribution = -203.03040209 Ry
+
+ convergence has been achieved in 13 iterations
+
+ Forces acting on atoms (cartesian axes, Ry/au):
+
+ atom 1 type 1 force = -0.14579579 -0.00455970 -0.10697716
+ atom 2 type 1 force = -0.16587223 0.03942904 -0.12997192
+ atom 3 type 1 force = 0.25063939 -0.14247059 0.17945620
+ atom 4 type 1 force = 0.16323059 0.09466868 -0.10989589
+ atom 5 type 1 force = 0.12744207 -0.26700685 0.13149919
+ atom 6 type 1 force = 0.28427042 0.04026775 -0.12621846
+ atom 7 type 1 force = -0.05475039 -0.01683680 0.04029685
+ atom 8 type 1 force = -0.10105676 -0.09281657 -0.34414011
+ atom 9 type 1 force = -0.02029659 0.10691339 -0.01007111
+ atom 10 type 1 force = -0.08426362 0.12000969 0.06403494
+ atom 11 type 1 force = -0.16352919 -0.03010012 -0.09265539
+ atom 12 type 1 force = 0.05488132 -0.02138114 0.10059972
+ atom 13 type 1 force = -0.19968148 -0.19036493 0.17691667
+ atom 14 type 1 force = 0.13522661 0.18247916 0.04677511
+ atom 15 type 1 force = -0.14318184 0.24714050 0.21549378
+ atom 16 type 1 force = 0.06273747 -0.06537150 -0.03514244
+ The non-local contrib. to forces
+ atom 1 type 1 force = -0.12151830 0.08193134 -0.13103225
+ atom 2 type 1 force = -0.11380331 0.01211965 -0.05558518
+ atom 3 type 1 force = 0.19436491 -0.09425439 0.16029011
+ atom 4 type 1 force = 0.14273819 0.13174251 -0.10068813
+ atom 5 type 1 force = 0.04938215 -0.23437398 0.13118845
+ atom 6 type 1 force = 0.17713062 0.08599502 -0.15523888
+ atom 7 type 1 force = -0.05023468 0.02334212 -0.04427179
+ atom 8 type 1 force = -0.10288698 -0.13287931 -0.21993160
+ atom 9 type 1 force = -0.00201371 0.10670579 -0.01248804
+ atom 10 type 1 force = -0.03278749 0.04923293 0.09211590
+ atom 11 type 1 force = -0.11111376 -0.06935865 -0.03810267
+ atom 12 type 1 force = 0.03421352 -0.01461081 0.05431090
+ atom 13 type 1 force = -0.15601433 -0.17334085 0.17318900
+ atom 14 type 1 force = 0.11234261 0.15023225 -0.01500948
+ atom 15 type 1 force = -0.05630287 0.19087799 0.11279860
+ atom 16 type 1 force = 0.03820020 -0.08726245 0.03427186
+ The ionic contribution to forces
+ atom 1 type 1 force = -0.37965460 -0.54575493 -0.59917240
+ atom 2 type 1 force = -0.20691667 0.13108505 -1.04642750
+ atom 3 type 1 force = 0.97222067 -0.87500435 -0.18671195
+ atom 4 type 1 force = 0.41062518 -0.30643914 -0.84985981
+ atom 5 type 1 force = 1.14837878 -1.33430489 -0.29300913
+ atom 6 type 1 force = 1.55031873 -1.30985744 0.26429930
+ atom 7 type 1 force = 0.51358270 -0.30589146 0.50038472
+ atom 8 type 1 force = 0.51134445 -0.06835844 -1.56537419
+ atom 9 type 1 force = -0.44971277 0.83480200 0.27761392
+ atom 10 type 1 force = -1.55058598 0.71713268 -0.16764451
+ atom 11 type 1 force = -0.83061878 0.57979187 -0.52928890
+ atom 12 type 1 force = 0.04170604 0.66324004 1.19216107
+ atom 13 type 1 force = -0.73918408 -0.20596866 0.74651322
+ atom 14 type 1 force = 0.04082498 0.80914200 1.51938009
+ atom 15 type 1 force = -1.05513949 1.14839223 1.09328410
+ atom 16 type 1 force = 0.02281085 0.06799342 -0.35614801
+ The local contribution to forces
+ atom 1 type 1 force = 0.34872120 0.46060925 0.61635427
+ atom 2 type 1 force = 0.14896266 -0.09903070 0.96393384
+ atom 3 type 1 force = -0.90357862 0.81621364 0.21357985
+ atom 4 type 1 force = -0.38507049 0.27264025 0.83300266
+ atom 5 type 1 force = -1.06390255 1.28464231 0.29787570
+ atom 6 type 1 force = -1.42878194 1.26111999 -0.23934257
+ atom 7 type 1 force = -0.51919848 0.26816235 -0.41063954
+ atom 8 type 1 force = -0.50992164 0.10487471 1.42068365
+ atom 9 type 1 force = 0.43135715 -0.82733936 -0.27578691
+ atom 10 type 1 force = 1.49145441 -0.64209654 0.14012081
+ atom 11 type 1 force = 0.76990551 -0.54205261 0.47041166
+ atom 12 type 1 force = -0.01883136 -0.66773845 -1.13588811
+ atom 13 type 1 force = 0.68523730 0.18167977 -0.73425883
+ atom 14 type 1 force = -0.01253103 -0.76650235 -1.44984581
+ atom 15 type 1 force = 0.95757216 -1.07854346 -0.98113292
+ atom 16 type 1 force = 0.00636840 -0.05090563 0.28347173
+ The core correction contribution to forces
+ atom 1 type 1 force = 0.00665573 -0.00134610 0.00687177
+ atom 2 type 1 force = 0.00588555 -0.00474500 0.00810589
+ atom 3 type 1 force = -0.01236685 0.01057418 -0.00770279
+ atom 4 type 1 force = -0.00506196 -0.00327567 0.00764781
+ atom 5 type 1 force = -0.00641466 0.01702870 -0.00455598
+ atom 6 type 1 force = -0.01439526 0.00300781 0.00406242
+ atom 7 type 1 force = 0.00110188 -0.00245212 -0.00517794
+ atom 8 type 1 force = 0.00040925 0.00354469 0.02048207
+ atom 9 type 1 force = 0.00007164 -0.00725360 0.00059074
+ atom 10 type 1 force = 0.00765268 -0.00425773 -0.00055787
+ atom 11 type 1 force = 0.00829572 0.00152103 0.00432403
+ atom 12 type 1 force = -0.00220799 -0.00226987 -0.00998371
+ atom 13 type 1 force = 0.01027828 0.00726448 -0.00852532
+ atom 14 type 1 force = -0.00540943 -0.01039191 -0.00774689
+ atom 15 type 1 force = 0.01068894 -0.01358471 -0.00945388
+ atom 16 type 1 force = -0.00464295 0.00480317 0.00326349
+ The Hubbard contrib. to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 5 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 6 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 7 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 8 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 9 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 10 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 11 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 12 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 13 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 14 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 15 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 16 type 1 force = 0.00000000 0.00000000 0.00000000
+ The SCF correction term to forces
+ atom 1 type 1 force = 0.00000016 0.00000074 0.00000147
+ atom 2 type 1 force = -0.00000047 0.00000004 0.00000104
+ atom 3 type 1 force = -0.00000073 0.00000033 0.00000101
+ atom 4 type 1 force = -0.00000034 0.00000073 0.00000160
+ atom 5 type 1 force = -0.00000167 0.00000101 0.00000017
+ atom 6 type 1 force = -0.00000175 0.00000237 0.00000128
+ atom 7 type 1 force = -0.00000183 0.00000231 0.00000141
+ atom 8 type 1 force = -0.00000186 0.00000178 -0.00000003
+ atom 9 type 1 force = 0.00000108 -0.00000144 -0.00000080
+ atom 10 type 1 force = 0.00000273 -0.00000166 0.00000062
+ atom 11 type 1 force = 0.00000209 -0.00000175 0.00000051
+ atom 12 type 1 force = 0.00000109 -0.00000204 -0.00000041
+ atom 13 type 1 force = 0.00000134 0.00000034 -0.00000138
+ atom 14 type 1 force = -0.00000052 -0.00000084 -0.00000279
+ atom 15 type 1 force = -0.00000061 -0.00000154 -0.00000210
+ atom 16 type 1 force = 0.00000094 -0.00000002 -0.00000148
+
+ Total force = 0.986436 Total SCF correction = 0.000010
+
+ Writing all to output data dir ./diamond.save/
+
+ init_run : 0.44s CPU 0.53s WALL ( 1 calls)
+ electrons : 10.64s CPU 12.24s WALL ( 1 calls)
+ forces : 0.12s CPU 0.12s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.41s CPU 0.49s WALL ( 1 calls)
+ potinit : 0.01s CPU 0.01s WALL ( 1 calls)
+ hinit0 : 0.01s CPU 0.02s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 9.60s CPU 10.96s WALL ( 13 calls)
+ sum_band : 0.95s CPU 1.17s WALL ( 13 calls)
+ v_of_rho : 0.07s CPU 0.08s WALL ( 14 calls)
+ mix_rho : 0.02s CPU 0.02s WALL ( 13 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.17s CPU 0.18s WALL ( 392 calls)
+ init_us_2:cp : 0.17s CPU 0.18s WALL ( 392 calls)
+ cegterg : 9.18s CPU 10.53s WALL ( 182 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.84s CPU 0.85s WALL ( 848 calls)
+ h_psi : 7.23s CPU 8.62s WALL ( 862 calls)
+ g_psi : 0.02s CPU 0.02s WALL ( 666 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.80s CPU 0.86s WALL ( 862 calls)
+ vloc_psi : 5.43s CPU 6.74s WALL ( 862 calls)
+ add_vuspsi : 0.95s CPU 0.96s WALL ( 862 calls)
+
+ General routines
+ calbec : 0.85s CPU 0.92s WALL ( 918 calls)
+ fft : 0.03s CPU 0.05s WALL ( 150 calls)
+ ffts : 0.00s CPU 0.00s WALL ( 13 calls)
+ fftw : 5.82s CPU 7.25s WALL ( 44514 calls)
+
+ Parallel routines
+
+ PWSCF : 11.25s CPU 12.98s WALL
+
+
+ This run was terminated on: 13:13:46 3Mar2026
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/1_data_prepare/data/disp-50/scf/pw2bgw.in b/1_data_prepare/data/disp-50/scf/pw2bgw.in
new file mode 100644
index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3
--- /dev/null
+++ b/1_data_prepare/data/disp-50/scf/pw2bgw.in
@@ -0,0 +1,14 @@
+&input_pw2bgw
+ prefix = 'diamond'
+ real_or_complex = 2
+ wfng_flag = .false.
+ wfng_file = 'WFN'
+ rhog_flag = .false.
+ rhog_file = 'RHO'
+ vxcg_flag = .false.
+ vxcg_file = 'VXC'
+ vscg_flag = .true.
+ vscg_file = 'VSC'
+ vkbg_flag = .false.
+ vkbg_file = 'VKB'
+/
diff --git a/1_data_prepare/data/disp-50/scf/pw2bgw.out b/1_data_prepare/data/disp-50/scf/pw2bgw.out
new file mode 100644
index 0000000000000000000000000000000000000000..4f6dcf0e7313d781b0987a0cd295bd7a024f1a20
--- /dev/null
+++ b/1_data_prepare/data/disp-50/scf/pw2bgw.out
@@ -0,0 +1,57 @@
+
+ Program PW2BGW v.7.2 starts on 1Mar2026 at 11:47:36
+
+ 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
+ R & G space division: proc/nbgrp/npool/nimage = 8
+ 12814 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
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 188 188 52 4813 4813 719
+ Max 189 189 53 4816 4816 723
+ Sum 1507 1507 421 38517 38517 5769
+
+ Using Slab Decomposition
+
+ Reading collected, re-writing distributed wavefunctions
+
+ NLCC is present
+
+ call write_vscg
+ done write_vscg
+
+
+ write_vscg : 0.00s CPU 0.00s WALL ( 1 calls)
+
+ PW2BGW : 0.05s CPU 0.08s WALL
+
+
+ This run was terminated on: 11:47:36 1Mar2026
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/1_data_prepare/params.json b/1_data_prepare/params.json
new file mode 100644
index 0000000000000000000000000000000000000000..fe982736cfb52364a0062daf6bed3649ea23b7d1
--- /dev/null
+++ b/1_data_prepare/params.json
@@ -0,0 +1,54 @@
+{
+ "supercell_size": [2, 2, 2],
+ "n_displacements": 50,
+ "displacement_groups": [
+ {"range": [1, 20], "amplitude": 0.01},
+ {"range": [21, 30], "amplitude": 0.03},
+ {"range": [31, 40], "amplitude": 0.05},
+ {"range": [41, 50], "amplitude": 0.08}
+ ],
+ "random_seed": 42,
+ "qe": {
+ "k_uc": [6, 6, 6],
+ "k_sc": [2, 2, 2]
+ },
+ "hpro": {
+ "ecutwfn": 30,
+ "conda_env": "epc_ml"
+ },
+ "reconstruction": {
+ "method": "original",
+ "nbnd": 20,
+ "nbnd_sc": 160,
+ "npts_per_seg": 30,
+ "_comment_method": "original uses real-space H(R); band-ri requires running nscf"
+ },
+ "execution": {
+ "mpi_np": 8,
+ "run_sh": null,
+ "_comment": "set run_sh to path of cluster submission script for cluster runs"
+ },
+ "hamiltonian": {
+ "conda_env": "deeph",
+ "deeph_e3_dir": "/home/apolyukhin/Development/DeepH-E3",
+ "train_size": 30,
+ "val_size": 10,
+ "num_epoch": 3000,
+ "learning_rate": 0.002,
+ "cutoff_radius": 7.4,
+ "lmax": 4,
+ "irreps_embed": "64x0e",
+ "irreps_mid": "64x0e+32x1o+16x2e+8x3o+8x4e",
+ "num_blocks": 3,
+ "device": "cuda"
+ },
+ "forces": {
+ "conda_env": "deeph",
+ "device": "cuda"
+ },
+ "paths": {
+ "qe_setup": "~/scripts/tools/qe.sh",
+ "siesta": "/home/apolyukhin/soft/siesta-v4.1.5/Obj/siesta",
+ "conda_base": "/home/apolyukhin/anaconda3"
+ }
+}
diff --git a/1_data_prepare/prepare.py b/1_data_prepare/prepare.py
new file mode 100644
index 0000000000000000000000000000000000000000..2aeae0df36fb7194959af293672f5bbd2f07979b
--- /dev/null
+++ b/1_data_prepare/prepare.py
@@ -0,0 +1,297 @@
+#!/usr/bin/env python
+"""
+Prepare displaced supercell configurations and band structure inputs for diamond.
+
+Reads scf.in (pristine unit cell), then:
+ - Creates data/disp-XX/ with QE SCF + pw2bgw + HPRO calc inputs
+ - Creates data/bands/uc/ and data/bands/sc/ with pristine band structure inputs
+ - Saves k-path info to data/bands/kpath.json for use by compare_bands.py
+
+Usage: python prepare.py [params.json]
+"""
+import json
+import os
+import sys
+
+import numpy as np
+from ase.io import read
+from ase.io.espresso import read_fortran_namelist
+from ase.build import make_supercell
+
+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 parse_scf_qe_params(scf_path):
+ """Parse ecutwfc, conv_thr, and k_uc from a QE scf.in using ASE."""
+ with open(scf_path) as f:
+ namelists, cards = read_fortran_namelist(f)
+ ecutwfc = namelists['system']['ecutwfc']
+ conv_thr = namelists['electrons']['conv_thr']
+ k_uc = None
+ for i, line in enumerate(cards):
+ if line.strip().upper().startswith('K_POINTS') and 'AUTOMATIC' in line.upper():
+ vals = cards[i + 1].split()
+ k_uc = [int(vals[0]), int(vals[1]), int(vals[2])]
+ break
+ return ecutwfc, conv_thr, k_uc
+
+
+def _scf_header(prefix, pseudo_dir, a, ecutwfc, conv_thr, n_atoms):
+ return (
+ f"&CONTROL\n calculation = 'scf'\n prefix = '{prefix}'\n"
+ f" pseudo_dir = '{pseudo_dir}'\n outdir = './'\n/\n\n"
+ f"&SYSTEM\n ibrav = 0\n A = {a}\n ecutwfc = {ecutwfc}\n"
+ f" nat = {n_atoms}\n ntyp = 1\n/\n\n"
+ f"&ELECTRONS\n conv_thr = {conv_thr}\n/\n\n"
+ )
+
+
+def _cell_and_atoms(lat_frac, atoms_frac):
+ s = (
+ f"CELL_PARAMETERS alat\n"
+ f" {lat_frac[0,0]:.8f} {lat_frac[0,1]:.8f} {lat_frac[0,2]:.8f}\n"
+ f" {lat_frac[1,0]:.8f} {lat_frac[1,1]:.8f} {lat_frac[1,2]:.8f}\n"
+ f" {lat_frac[2,0]:.8f} {lat_frac[2,1]:.8f} {lat_frac[2,2]:.8f}\n\n"
+ f"ATOMIC_SPECIES\n C 12.011 C.upf\n\nATOMIC_POSITIONS crystal\n"
+ )
+ for af in atoms_frac:
+ s += f" C {af[0]:16.12f} {af[1]:16.12f} {af[2]:16.12f}\n"
+ return s
+
+
+def write_scf_input(atoms_frac, lat_frac, a, params, pseudo_dir, k_grid,
+ prefix='diamond'):
+ q = params['qe']
+ out = _scf_header(prefix, pseudo_dir, a, q['ecutwfc'], q['conv_thr'],
+ len(atoms_frac))
+ out += _cell_and_atoms(lat_frac, atoms_frac)
+ out += f"\nK_POINTS automatic\n{k_grid[0]} {k_grid[1]} {k_grid[2]} 0 0 0\n"
+ return out
+
+
+def write_bands_input(atoms_frac, lat_frac, a, params, pseudo_dir,
+ kpts_frac, nbnd, prefix='diamond', kpts_tpiba=None):
+ q = params['qe']
+ out = (
+ f"&CONTROL\n calculation = 'bands'\n prefix = '{prefix}'\n"
+ f" pseudo_dir = '{pseudo_dir}'\n outdir = './'\n/\n\n"
+ f"&SYSTEM\n ibrav = 0\n A = {a}\n ecutwfc = {q['ecutwfc']}\n"
+ f" nat = {len(atoms_frac)}\n ntyp = 1\n nbnd = {nbnd}\n/\n\n"
+ f"&ELECTRONS\n/\n\n"
+ )
+ out += _cell_and_atoms(lat_frac, atoms_frac)
+ if kpts_tpiba is not None:
+ out += f"\nK_POINTS tpiba\n{len(kpts_tpiba)}\n"
+ for k in kpts_tpiba:
+ out += f" {k[0]:12.8f} {k[1]:12.8f} {k[2]:12.8f} 1.0\n"
+ else:
+ out += f"\nK_POINTS crystal\n{len(kpts_frac)}\n"
+ for k in kpts_frac:
+ out += f" {k[0]:12.8f} {k[1]:12.8f} {k[2]:12.8f} 1.0\n"
+ return out
+
+
+def write_pw2bgw_input(prefix='diamond'):
+ return (
+ f"&input_pw2bgw\n prefix = '{prefix}'\n real_or_complex = 2\n"
+ f" wfng_flag = .false.\n wfng_file = 'WFN'\n"
+ f" rhog_flag = .false.\n rhog_file = 'RHO'\n"
+ f" vxcg_flag = .false.\n vxcg_file = 'VXC'\n"
+ f" vscg_flag = .true.\n vscg_file = 'VSC'\n"
+ f" vkbg_flag = .false.\n vkbg_file = 'VKB'\n/\n"
+ )
+
+
+def write_bands_pp_input(prefix='diamond'):
+ return f"&BANDS\n prefix = '{prefix}'\n outdir = './'\n filband = 'bands.dat'\n/\n"
+
+
+def write_hpro_calc(vscdir, aobasis_dir, upfdir, ecutwfn):
+ return (
+ f"from HPRO import PW2AOkernel\n\n"
+ f"kernel = PW2AOkernel(\n"
+ f" lcao_interface='siesta',\n"
+ f" lcaodata_root='{aobasis_dir}',\n"
+ f" hrdata_interface='qe-bgw',\n"
+ f" vscdir='{vscdir}',\n"
+ f" upfdir='{upfdir}',\n"
+ f" ecutwfn={ecutwfn}\n"
+ f")\n"
+ f"kernel.run_pw2ao_rs('./aohamiltonian')\n"
+ )
+
+
+def build_kpath(uc, npts_per_seg):
+ """Build k-path for the unit cell.
+
+ Uses the standard diamond FCC path G-X-W-K-G-L (5 segments) with
+ npts_per_seg points per segment. Total = 5*npts_per_seg + 1 k-points.
+
+ Returns:
+ kpts_hs (N_hs, 3) high-sym k-points in UC fractional reciprocal coords
+ npts list of n_points per segment (last element = 1 = final endpoint)
+ labels list of labels at each high-sym point
+ kpts_all (nk, 3) all k-points for the QE bands.in and HPRO diag
+ x cumulative distances (1/Ang) for band plot x-axis
+ x_hs x positions of each high-sym point
+ """
+ bp = uc.cell.bandpath('GXWKGL', npoints=npts_per_seg * 5)
+ sp = bp.special_points
+
+ labels = ['G', 'X', 'W', 'K', 'G', 'L']
+ kpts_hs = np.array([sp[c] for c in labels])
+ npts = [npts_per_seg] * (len(labels) - 1) + [1]
+
+ kpts_all = []
+ for iseg in range(len(labels) - 1):
+ n = npts[iseg]
+ k0, k1 = kpts_hs[iseg], kpts_hs[iseg + 1]
+ for j in range(n):
+ kpts_all.append(k0 + (j / n) * (k1 - k0))
+ kpts_all.append(kpts_hs[-1])
+ kpts_all = np.array(kpts_all)
+
+ # Cumulative distances in reciprocal Angstrom (ASE reciprocal has no 2pi)
+ recip = uc.cell.reciprocal()
+ kpts_cart = kpts_all @ recip
+ dk = np.diff(kpts_cart, axis=0)
+ x = np.concatenate([[0.0], np.cumsum(np.linalg.norm(dk, axis=1))])
+
+ x_hs = [x[iseg * npts_per_seg] for iseg in range(len(labels) - 1)]
+ x_hs.append(x[-1])
+
+ return kpts_hs, npts, labels, kpts_all, x, x_hs
+
+
+def _make_dir(base_dir, atoms_frac, lat_frac, a, params,
+ pseudos_dir, aobasis_dir, ecutwfn, k_grid,
+ kpts_all=None, nbnd=None, kpts_tpiba=None):
+ """Create scf/ and reconstruction/ in base_dir with all input files."""
+ scf_dir = os.path.join(base_dir, 'scf')
+ recon_dir = os.path.join(base_dir, 'reconstruction')
+ os.makedirs(scf_dir, exist_ok=True)
+ os.makedirs(recon_dir, exist_ok=True)
+
+ pseudo_rel = os.path.relpath(pseudos_dir, scf_dir)
+ aobasis_rel = os.path.relpath(aobasis_dir, recon_dir)
+ pseudo_rel_r = os.path.relpath(pseudos_dir, recon_dir)
+ vsc_rel = os.path.relpath(scf_dir, recon_dir) + '/VSC'
+
+ with open(os.path.join(scf_dir, 'pw.in'), 'w') as f:
+ f.write(write_scf_input(atoms_frac, lat_frac, a, params,
+ pseudo_rel, k_grid))
+ with open(os.path.join(scf_dir, 'pw2bgw.in'), 'w') as f:
+ f.write(write_pw2bgw_input())
+ with open(os.path.join(recon_dir, 'calc.py'), 'w') as f:
+ f.write(write_hpro_calc(vsc_rel, aobasis_rel, pseudo_rel_r, ecutwfn))
+
+ if kpts_all is not None:
+ with open(os.path.join(scf_dir, 'bands.in'), 'w') as f:
+ f.write(write_bands_input(atoms_frac, lat_frac, a, params,
+ pseudo_rel, kpts_all, nbnd,
+ kpts_tpiba=kpts_tpiba))
+ with open(os.path.join(scf_dir, 'bands_pp.in'), 'w') as f:
+ f.write(write_bands_pp_input())
+
+
+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)
+
+ diamond_dir = os.path.dirname(SCRIPT_DIR)
+ aobasis_dir = os.path.join(diamond_dir, 'aobasis')
+ pseudos_dir = os.path.join(diamond_dir, 'pseudos')
+ data_dir = os.path.join(SCRIPT_DIR, 'data')
+
+ ecutwfn = params['hpro']['ecutwfn']
+ nbnd = params['reconstruction']['nbnd']
+ nbnd_sc = params['reconstruction'].get('nbnd_sc', nbnd)
+ npts_per_seg = params['reconstruction']['npts_per_seg']
+ sc_size = params['supercell_size']
+
+ scf_path = os.path.join(SCRIPT_DIR, 'scf.in')
+ uc = read(scf_path, format='espresso-in')
+ a = float(np.linalg.norm(uc.cell[0])) # alat = length of first primitive vector
+
+ # Parse QE params from scf.in; params.json values take precedence if present
+ ecutwfc_scf, conv_thr_scf, k_uc_scf = parse_scf_qe_params(scf_path)
+ q = params.setdefault('qe', {})
+ q.setdefault('ecutwfc', ecutwfc_scf)
+ q.setdefault('conv_thr', conv_thr_scf)
+ k_uc = q.get('k_uc', k_uc_scf)
+ k_sc = q.get('k_sc', [max(1, k_uc[i] // sc_size[i]) for i in range(3)])
+
+ lat_frac = uc.cell / a
+ uc_frac = uc.get_scaled_positions()
+
+ sc_matrix = np.diag(sc_size)
+ sc = make_supercell(uc, sc_matrix)
+ sc_frac_ideal = sc.get_scaled_positions()
+ sc_lat_frac = np.array([lat_frac[i] * sc_size[i] for i in range(3)])
+ sc_lat_ang = sc.cell[:]
+ n_sc = len(sc)
+
+ kpts_hs, npts, labels, kpts_all, x_arr, x_hs = build_kpath(uc, npts_per_seg)
+ print(f"Band path: {'-'.join(labels)} ({len(kpts_all)} k-points)")
+
+ os.makedirs(os.path.join(data_dir, 'bands'), exist_ok=True)
+ kpath_info = {
+ 'kpts_hs': kpts_hs.tolist(),
+ 'npts': npts,
+ 'labels': labels,
+ 'kpts_all': kpts_all.tolist(),
+ 'x': x_arr.tolist(),
+ 'x_hs': x_hs,
+ }
+ with open(os.path.join(data_dir, 'bands', 'kpath.json'), 'w') as f:
+ json.dump(kpath_info, f, indent=2)
+
+ np.random.seed(params['random_seed'])
+ n_disp = params['n_displacements']
+ amplitudes = []
+ for g in params['displacement_groups']:
+ s, e = g['range']
+ amplitudes.extend([g['amplitude']] * (e - s + 1))
+ amplitudes = amplitudes[:n_disp]
+
+ print(f"Creating {n_disp} displaced supercell configurations...")
+ for idx in range(1, n_disp + 1):
+ disp_amp = amplitudes[idx - 1]
+ disp_frac = (np.random.randn(n_sc, 3) * disp_amp) @ np.linalg.inv(sc_lat_ang)
+ atoms_frac = sc_frac_ideal + disp_frac
+
+ disp_dir = os.path.join(data_dir, f'disp-{idx:02d}')
+ _make_dir(disp_dir, atoms_frac, sc_lat_frac, a, params,
+ pseudos_dir, aobasis_dir, ecutwfn, k_sc)
+
+ print(f" Created disp-01 .. disp-{n_disp:02d}")
+
+ print("Creating data/bands/uc/ ...")
+ B_uc = np.linalg.inv(lat_frac).T # UC reciprocal lattice (rows = b1,b2,b3) in 2pi/alat
+ kpts_uc_tpiba = kpts_all @ B_uc # crystal fractional -> tpiba
+ _make_dir(os.path.join(data_dir, 'bands', 'uc'),
+ uc_frac, lat_frac, a, params,
+ pseudos_dir, aobasis_dir, ecutwfn, k_uc,
+ kpts_all=kpts_all, nbnd=nbnd, kpts_tpiba=kpts_uc_tpiba)
+
+ print("Creating data/bands/sc/ ...")
+ _make_dir(os.path.join(data_dir, 'bands', 'sc'),
+ sc_frac_ideal, sc_lat_frac, a, params,
+ pseudos_dir, aobasis_dir, ecutwfn, k_sc,
+ kpts_all=kpts_all, nbnd=nbnd_sc)
+
+ print("Done. data/ structure created.")
+ print(f" {n_disp} displaced configs + bands/uc + bands/sc")
+ print(f" k-path saved to data/bands/kpath.json")
+
+
+if __name__ == '__main__':
+ main()
diff --git a/1_data_prepare/reconstruct.py b/1_data_prepare/reconstruct.py
new file mode 100644
index 0000000000000000000000000000000000000000..a3d281ac1c632deb6ecfc4b287d5d53993eefb05
--- /dev/null
+++ b/1_data_prepare/reconstruct.py
@@ -0,0 +1,119 @@
+#!/usr/bin/env python
+"""
+Run HPRO real-space reconstruction for all displaced configs and bands folders.
+
+Steps for each directory:
+ 1. Ensures the aobasis exists (runs SIESTA in example/diamond/aobasis/ if needed)
+ 2. Runs HPRO calc.py in reconstruction/ using the hpro conda environment
+
+Usage: python reconstruct.py [params.json]
+"""
+import glob
+import json
+import os
+import subprocess
+import sys
+
+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 conda_run(env, cmd, cwd, conda_base, log_file=None):
+ """Run a command in a conda environment."""
+ activate = f"source {conda_base}/etc/profile.d/conda.sh && conda activate {env}"
+ full_cmd = f"{activate} && {cmd}"
+ if log_file:
+ full_cmd += f" > {log_file} 2>&1"
+ subprocess.run(['bash', '-c', full_cmd], cwd=cwd, check=True)
+
+
+def ensure_aobasis(aobasis_dir, params):
+ """Run SIESTA in aobasis/ if the HSX file is not present."""
+ hsx = os.path.join(aobasis_dir, 'siesta.HSX')
+ if os.path.exists(hsx):
+ print(f" aobasis already computed: {aobasis_dir}")
+ return
+
+ fdf = os.path.join(aobasis_dir, 'siesta.fdf')
+ if not os.path.exists(fdf):
+ print(f" ERROR: {fdf} not found. Cannot run SIESTA.")
+ print(" Provide siesta.fdf and required pseudopotentials in aobasis/")
+ sys.exit(1)
+
+ siesta_exe = params['paths']['siesta']
+ np_mpi = params['execution']['mpi_np']
+ print(f" Running SIESTA for aobasis in {aobasis_dir}")
+ bash_cmd = f"mpirun -np {np_mpi} {siesta_exe} < siesta.fdf > siesta.out 2>&1"
+ subprocess.run(['bash', '-c', bash_cmd], cwd=aobasis_dir, check=True)
+
+
+def run_hpro(recon_dir, params):
+ """Run HPRO calc.py in reconstruction/ if not already done."""
+ out_h5 = os.path.join(recon_dir, 'aohamiltonian', 'hamiltonians.h5')
+ if os.path.exists(out_h5):
+ print(f" HPRO already done: {recon_dir}")
+ return
+
+ calc_py = os.path.join(recon_dir, 'calc.py')
+ if not os.path.exists(calc_py):
+ print(f" WARNING: {calc_py} not found, skipping")
+ return
+
+ print(f" Running HPRO in {recon_dir}")
+ hpro_env = params['hpro']['conda_env']
+ conda_base = params['paths']['conda_base']
+ conda_run(hpro_env, 'python calc.py', recon_dir, conda_base, 'hpro.log')
+
+
+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)
+
+ diamond_dir = os.path.dirname(SCRIPT_DIR)
+ aobasis_dir = os.path.join(diamond_dir, 'aobasis')
+ data_dir = os.path.join(SCRIPT_DIR, 'data')
+
+ if not os.path.isdir(data_dir):
+ print("data/ not found – run prepare.py first")
+ sys.exit(1)
+
+ # Ensure SIESTA aobasis is available
+ print("Checking aobasis...")
+ ensure_aobasis(aobasis_dir, params)
+
+ # Displaced configs
+ disp_dirs = sorted(glob.glob(os.path.join(data_dir, 'disp-*')))
+ print(f"\nReconstructing {len(disp_dirs)} displaced configurations...")
+ for disp_dir in disp_dirs:
+ label = os.path.basename(disp_dir)
+ print(f" [{label}]")
+ recon_dir = os.path.join(disp_dir, 'reconstruction')
+ if not os.path.exists(os.path.join(disp_dir, 'scf', 'VSC')):
+ print(f" WARNING: VSC not found, run run.py first")
+ continue
+ run_hpro(recon_dir, params)
+
+ # Band structure folders
+ for cell_label in ('uc', 'sc'):
+ bands_dir = os.path.join(data_dir, 'bands', cell_label)
+ if not os.path.isdir(bands_dir):
+ continue
+ print(f"\nReconstructing bands/{cell_label}...")
+ recon_dir = os.path.join(bands_dir, 'reconstruction')
+ if not os.path.exists(os.path.join(bands_dir, 'scf', 'VSC')):
+ print(f" WARNING: VSC not found for bands/{cell_label}, run run.py first")
+ continue
+ run_hpro(recon_dir, params)
+
+ print("\nreconstruct.py done. Run compare_bands.py to plot results.")
+
+
+if __name__ == '__main__':
+ main()
diff --git a/1_data_prepare/run.py b/1_data_prepare/run.py
new file mode 100644
index 0000000000000000000000000000000000000000..c0fa55e743f3c1d0067b28ca60349a0e6066f920
--- /dev/null
+++ b/1_data_prepare/run.py
@@ -0,0 +1,131 @@
+#!/usr/bin/env python
+"""
+Run QE calculations for all displaced configs and band structure folders.
+
+Runs:
+ - SCF + pw2bgw for each data/disp-XX/
+ - SCF + pw2bgw + bands + bands.x for data/bands/uc/ and data/bands/sc/
+
+If params.json has cluster.run_sh set, wraps each job for cluster submission.
+Otherwise runs locally with mpirun.
+
+Usage: python run.py [params.json]
+"""
+import glob
+import json
+import os
+import subprocess
+import sys
+
+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 run_qe(cmd_args, cwd, qe_setup, np, log_file, env=None):
+ """Run a QE command with mpirun, sourcing qe_setup first."""
+ mpi = ['mpirun', '-np', str(np)]
+ bash_cmd = f"source {qe_setup} 2>/dev/null; " + \
+ ' '.join(mpi + cmd_args + [f'> {log_file} 2>&1'])
+ subprocess.run(['bash', '-c', bash_cmd], cwd=cwd, check=True)
+
+
+def run_scf(scf_dir, qe_setup, np):
+ xml = os.path.join(scf_dir, 'diamond.xml')
+ if os.path.exists(xml):
+ print(f" SCF already done: {scf_dir}")
+ return
+ print(f" Running SCF in {scf_dir}")
+ run_qe(['pw.x', '<', 'pw.in'], scf_dir, qe_setup, np, 'pw.out')
+
+
+def run_pw2bgw(scf_dir, qe_setup, np):
+ vsc = os.path.join(scf_dir, 'VSC')
+ if os.path.exists(vsc):
+ print(f" pw2bgw already done: {scf_dir}")
+ return
+ print(f" Running pw2bgw in {scf_dir}")
+ run_qe(['pw2bgw.x', '<', 'pw2bgw.in'], scf_dir, qe_setup, np, 'pw2bgw.out')
+
+
+def run_bands(scf_dir, qe_setup, np):
+ gnu = os.path.join(scf_dir, 'bands.dat.gnu')
+ if os.path.exists(gnu):
+ print(f" Bands already done: {scf_dir}")
+ return
+ print(f" Running bands in {scf_dir}")
+ run_qe(['pw.x', '<', 'bands.in'], scf_dir, qe_setup, np, 'bands.out')
+ # bands post-processing
+ bash_cmd = f"source {qe_setup} 2>/dev/null; bands.x < bands_pp.in > bands_pp.out 2>&1"
+ subprocess.run(['bash', '-c', bash_cmd], cwd=scf_dir, check=True)
+
+
+def submit_cluster(script_path, cwd):
+ """Submit to cluster using the provided run_sh script."""
+ subprocess.run(['bash', script_path], cwd=cwd, check=True)
+
+
+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')
+ qe_setup = params['paths']['qe_setup']
+ np_qe = params['execution']['mpi_np']
+ run_sh = params['execution'].get('run_sh')
+
+ if not os.path.isdir(data_dir):
+ print("data/ not found – run prepare.py first")
+ sys.exit(1)
+
+ # -------------------------------------------------------
+ # Displaced configurations: SCF + pw2bgw
+ # -------------------------------------------------------
+ disp_dirs = sorted(glob.glob(os.path.join(data_dir, 'disp-*')))
+ print(f"Processing {len(disp_dirs)} displaced configurations...")
+
+ for disp_dir in disp_dirs:
+ label = os.path.basename(disp_dir)
+ scf_dir = os.path.join(disp_dir, 'scf')
+ recon_done = os.path.join(disp_dir, 'reconstruction',
+ 'aohamiltonian', 'hamiltonians.h5')
+ if os.path.exists(recon_done):
+ print(f" [{label}] Already fully done, skipping")
+ continue
+
+ print(f" [{label}]")
+ if run_sh:
+ submit_cluster(run_sh, disp_dir)
+ else:
+ run_scf(scf_dir, qe_setup, np_qe)
+ run_pw2bgw(scf_dir, qe_setup, np_qe)
+
+ # -------------------------------------------------------
+ # Band structure folders: SCF + pw2bgw + bands
+ # -------------------------------------------------------
+ for cell_label in ('uc', 'sc'):
+ bands_dir = os.path.join(data_dir, 'bands', cell_label)
+ if not os.path.isdir(bands_dir):
+ continue
+ scf_dir = os.path.join(bands_dir, 'scf')
+ print(f"\nProcessing bands/{cell_label}...")
+
+ if run_sh:
+ submit_cluster(run_sh, bands_dir)
+ else:
+ run_scf(scf_dir, qe_setup, np_qe)
+ run_pw2bgw(scf_dir, qe_setup, np_qe)
+ if os.path.exists(os.path.join(scf_dir, 'bands.in')):
+ run_bands(scf_dir, qe_setup, np_qe)
+
+ print("\nrun.py done. Run reconstruct.py next.")
+
+
+if __name__ == '__main__':
+ main()
diff --git a/1_data_prepare/scf.in b/1_data_prepare/scf.in
new file mode 100644
index 0000000000000000000000000000000000000000..c2d9e20b4978f4c7b14088910eb871bb824e52b2
--- /dev/null
+++ b/1_data_prepare/scf.in
@@ -0,0 +1,32 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond'
+ pseudo_dir = '../pseudos'
+ outdir = './'
+/
+
+&SYSTEM
+ ibrav = 0
+ ecutwfc = 60.0
+ nat = 2
+ ntyp = 1
+/
+
+&ELECTRONS
+ conv_thr = 1.0d-10
+/
+
+CELL_PARAMETERS angstrom
+ 0.0000 1.7835 1.7835
+ 1.7835 0.0000 1.7835
+ 1.7835 1.7835 0.0000
+
+ATOMIC_SPECIES
+ C 12.011 C.upf
+
+ATOMIC_POSITIONS crystal
+ C 0.000000000000 0.000000000000 0.000000000000
+ C 0.250000000000 0.250000000000 0.250000000000
+
+K_POINTS automatic
+6 6 6 0 0 0
diff --git a/aobasis/C.ion b/aobasis/C.ion
new file mode 100644
index 0000000000000000000000000000000000000000..799041cf644a2e3673f11d99336d27ff4e121b35
--- /dev/null
+++ b/aobasis/C.ion
@@ -0,0 +1,6074 @@
+
+
+
+===============================================================================
+C Z= 6 Mass= 12.011 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 1 BasisType=nodes Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=0 (2s)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 4.5114 4.5114
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: 4.9464
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.4904 5.4904
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p)
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+
+
+
+ C pb nrl pcec
+ ONCVPSP-3.2017-10-31Hamann's oncvpsp
+ 2s 2.00 r= 1.20/2p 2.00 r= 1.26/ 2s:2p:
+
+
+C # Symbol
+C # Label
+ 6 # Atomic number
+ 4.00000000000 # Valence charge
+ 12.0110000000 # Mass
+ 20.7385038158 # Self energy
+ 2 5 # Lmax for basis, no. of nl orbitals
+ 1 4 # Lmax for projectors, no. of nl KB projectors
+# PAOs:__________________________
+ 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population
+ 500 0.9040955461852367E-02 4.511436775464331 # npts, delta, cutoff
+ 0.000000000000000 0.3649119687949504
+ 0.9040955461852367E-02 0.3650800567784303
+ 0.1808191092370473E-01 0.3655913180764183
+ 0.2712286638555710E-01 0.3664424606783693
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+ 0.4520477730926183E-01 0.3691580582736599
+ 0.5424573277111421E-01 0.3710179257822512
+ 0.6328668823296657E-01 0.3732085101321026
+ 0.7232764369481894E-01 0.3757261221733129
+ 0.8136859915667130E-01 0.3785665291218490
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diff --git a/aobasis/C.ion.nc b/aobasis/C.ion.nc
new file mode 100644
index 0000000000000000000000000000000000000000..b1355b8419aac59d6347d74f42aab257777ecf6d
Binary files /dev/null and b/aobasis/C.ion.nc differ
diff --git a/aobasis/C.ion.xml b/aobasis/C.ion.xml
new file mode 100644
index 0000000000000000000000000000000000000000..076b68575d34020911573780d73ccfce7ea76753
--- /dev/null
+++ b/aobasis/C.ion.xml
@@ -0,0 +1,6720 @@
+
+ C
+
+ 6
+ 4.00000000000
+ 12.0110000000
+ 20.7385038158
+ 2
+ 5
+ 1
+ 4
+ false
+
+
+
+===============================================================================
+C Z= 6 Mass= 12.011 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 1 BasisType=nodes Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=0 (2s)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 4.5114 4.5114
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: 4.9464
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.4904 5.4904
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p)
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+
+
+
+ C pb nrl pcec
+ ONCVPSP-3.2017-10-31Hamann's oncvpsp
+ 2s 2.00 r= 1.20/2p 2.00 r= 1.26/ 2s:2p:
+
+
+
+
+
+ 500
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diff --git a/aobasis/C.psml b/aobasis/C.psml
new file mode 100644
index 0000000000000000000000000000000000000000..164154718a51ea96aec750eae5102bb6c5f8021d
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diff --git a/aobasis/siesta.EIG b/aobasis/siesta.EIG
new file mode 100644
index 0000000000000000000000000000000000000000..2625f8bbefcb9090b4306e3d049726f022fc0512
--- /dev/null
+++ b/aobasis/siesta.EIG
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diff --git a/aobasis/siesta.KP b/aobasis/siesta.KP
new file mode 100644
index 0000000000000000000000000000000000000000..4d41436550fee611cb8cee015d184c2df0939c8d
--- /dev/null
+++ b/aobasis/siesta.KP
@@ -0,0 +1,45 @@
+ 44
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+ 2 -0.233033E+00 0.233033E+00 -0.233033E+00 0.312500E-01
+ 3 -0.466067E+00 0.466067E+00 0.000000E+00 0.312500E-01
+ 4 -0.699100E+00 0.699100E+00 0.233033E+00 0.156250E-01
+ 5 0.233033E+00 -0.233033E+00 -0.233033E+00 0.312500E-01
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diff --git a/aobasis/siesta.ORB_INDX b/aobasis/siesta.ORB_INDX
new file mode 100644
index 0000000000000000000000000000000000000000..dd976c0ab6d74b2337956a8307930f046e248b2e
--- /dev/null
+++ b/aobasis/siesta.ORB_INDX
@@ -0,0 +1,3272 @@
+ 26 3250 = orbitals in unit cell and supercell. See end of file.
+
+ io ia is spec iao n l m z p sym rc isc iuo
+ 1 1 1 C 1 2 0 0 1 F s 4.511 0 0 0 1
+ 2 1 1 C 2 2 0 0 2 F s 4.511 0 0 0 2
+ 3 1 1 C 3 2 1 -1 1 F py 5.490 0 0 0 3
+ 4 1 1 C 4 2 1 0 1 F pz 5.490 0 0 0 4
+ 5 1 1 C 5 2 1 1 1 F px 5.490 0 0 0 5
+ 6 1 1 C 6 2 1 -1 2 F py 5.490 0 0 0 6
+ 7 1 1 C 7 2 1 0 2 F pz 5.490 0 0 0 7
+ 8 1 1 C 8 2 1 1 2 F px 5.490 0 0 0 8
+ 9 1 1 C 9 3 2 -2 1 T Pdxy 5.490 0 0 0 9
+ 10 1 1 C 10 3 2 -1 1 T Pdyz 5.490 0 0 0 10
+ 11 1 1 C 11 3 2 0 1 T Pdz2 5.490 0 0 0 11
+ 12 1 1 C 12 3 2 1 1 T Pdxz 5.490 0 0 0 12
+ 13 1 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 0 0 13
+ 14 2 1 C 1 2 0 0 1 F s 4.511 0 0 0 14
+ 15 2 1 C 2 2 0 0 2 F s 4.511 0 0 0 15
+ 16 2 1 C 3 2 1 -1 1 F py 5.490 0 0 0 16
+ 17 2 1 C 4 2 1 0 1 F pz 5.490 0 0 0 17
+ 18 2 1 C 5 2 1 1 1 F px 5.490 0 0 0 18
+ 19 2 1 C 6 2 1 -1 2 F py 5.490 0 0 0 19
+ 20 2 1 C 7 2 1 0 2 F pz 5.490 0 0 0 20
+ 21 2 1 C 8 2 1 1 2 F px 5.490 0 0 0 21
+ 22 2 1 C 9 3 2 -2 1 T Pdxy 5.490 0 0 0 22
+ 23 2 1 C 10 3 2 -1 1 T Pdyz 5.490 0 0 0 23
+ 24 2 1 C 11 3 2 0 1 T Pdz2 5.490 0 0 0 24
+ 25 2 1 C 12 3 2 1 1 T Pdxz 5.490 0 0 0 25
+ 26 2 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 0 0 26
+ 27 3 1 C 1 2 0 0 1 F s 4.511 1 0 0 1
+ 28 3 1 C 2 2 0 0 2 F s 4.511 1 0 0 2
+ 29 3 1 C 3 2 1 -1 1 F py 5.490 1 0 0 3
+ 30 3 1 C 4 2 1 0 1 F pz 5.490 1 0 0 4
+ 31 3 1 C 5 2 1 1 1 F px 5.490 1 0 0 5
+ 32 3 1 C 6 2 1 -1 2 F py 5.490 1 0 0 6
+ 33 3 1 C 7 2 1 0 2 F pz 5.490 1 0 0 7
+ 34 3 1 C 8 2 1 1 2 F px 5.490 1 0 0 8
+ 35 3 1 C 9 3 2 -2 1 T Pdxy 5.490 1 0 0 9
+ 36 3 1 C 10 3 2 -1 1 T Pdyz 5.490 1 0 0 10
+ 37 3 1 C 11 3 2 0 1 T Pdz2 5.490 1 0 0 11
+ 38 3 1 C 12 3 2 1 1 T Pdxz 5.490 1 0 0 12
+ 39 3 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 0 0 13
+ 40 4 1 C 1 2 0 0 1 F s 4.511 1 0 0 14
+ 41 4 1 C 2 2 0 0 2 F s 4.511 1 0 0 15
+ 42 4 1 C 3 2 1 -1 1 F py 5.490 1 0 0 16
+ 43 4 1 C 4 2 1 0 1 F pz 5.490 1 0 0 17
+ 44 4 1 C 5 2 1 1 1 F px 5.490 1 0 0 18
+ 45 4 1 C 6 2 1 -1 2 F py 5.490 1 0 0 19
+ 46 4 1 C 7 2 1 0 2 F pz 5.490 1 0 0 20
+ 47 4 1 C 8 2 1 1 2 F px 5.490 1 0 0 21
+ 48 4 1 C 9 3 2 -2 1 T Pdxy 5.490 1 0 0 22
+ 49 4 1 C 10 3 2 -1 1 T Pdyz 5.490 1 0 0 23
+ 50 4 1 C 11 3 2 0 1 T Pdz2 5.490 1 0 0 24
+ 51 4 1 C 12 3 2 1 1 T Pdxz 5.490 1 0 0 25
+ 52 4 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 0 0 26
+ 53 5 1 C 1 2 0 0 1 F s 4.511 2 0 0 1
+ 54 5 1 C 2 2 0 0 2 F s 4.511 2 0 0 2
+ 55 5 1 C 3 2 1 -1 1 F py 5.490 2 0 0 3
+ 56 5 1 C 4 2 1 0 1 F pz 5.490 2 0 0 4
+ 57 5 1 C 5 2 1 1 1 F px 5.490 2 0 0 5
+ 58 5 1 C 6 2 1 -1 2 F py 5.490 2 0 0 6
+ 59 5 1 C 7 2 1 0 2 F pz 5.490 2 0 0 7
+ 60 5 1 C 8 2 1 1 2 F px 5.490 2 0 0 8
+ 61 5 1 C 9 3 2 -2 1 T Pdxy 5.490 2 0 0 9
+ 62 5 1 C 10 3 2 -1 1 T Pdyz 5.490 2 0 0 10
+ 63 5 1 C 11 3 2 0 1 T Pdz2 5.490 2 0 0 11
+ 64 5 1 C 12 3 2 1 1 T Pdxz 5.490 2 0 0 12
+ 65 5 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 0 0 13
+ 66 6 1 C 1 2 0 0 1 F s 4.511 2 0 0 14
+ 67 6 1 C 2 2 0 0 2 F s 4.511 2 0 0 15
+ 68 6 1 C 3 2 1 -1 1 F py 5.490 2 0 0 16
+ 69 6 1 C 4 2 1 0 1 F pz 5.490 2 0 0 17
+ 70 6 1 C 5 2 1 1 1 F px 5.490 2 0 0 18
+ 71 6 1 C 6 2 1 -1 2 F py 5.490 2 0 0 19
+ 72 6 1 C 7 2 1 0 2 F pz 5.490 2 0 0 20
+ 73 6 1 C 8 2 1 1 2 F px 5.490 2 0 0 21
+ 74 6 1 C 9 3 2 -2 1 T Pdxy 5.490 2 0 0 22
+ 75 6 1 C 10 3 2 -1 1 T Pdyz 5.490 2 0 0 23
+ 76 6 1 C 11 3 2 0 1 T Pdz2 5.490 2 0 0 24
+ 77 6 1 C 12 3 2 1 1 T Pdxz 5.490 2 0 0 25
+ 78 6 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 0 0 26
+ 79 7 1 C 1 2 0 0 1 F s 4.511 -2 0 0 1
+ 80 7 1 C 2 2 0 0 2 F s 4.511 -2 0 0 2
+ 81 7 1 C 3 2 1 -1 1 F py 5.490 -2 0 0 3
+ 82 7 1 C 4 2 1 0 1 F pz 5.490 -2 0 0 4
+ 83 7 1 C 5 2 1 1 1 F px 5.490 -2 0 0 5
+ 84 7 1 C 6 2 1 -1 2 F py 5.490 -2 0 0 6
+ 85 7 1 C 7 2 1 0 2 F pz 5.490 -2 0 0 7
+ 86 7 1 C 8 2 1 1 2 F px 5.490 -2 0 0 8
+ 87 7 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 0 0 9
+ 88 7 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 0 0 10
+ 89 7 1 C 11 3 2 0 1 T Pdz2 5.490 -2 0 0 11
+ 90 7 1 C 12 3 2 1 1 T Pdxz 5.490 -2 0 0 12
+ 91 7 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 0 0 13
+ 92 8 1 C 1 2 0 0 1 F s 4.511 -2 0 0 14
+ 93 8 1 C 2 2 0 0 2 F s 4.511 -2 0 0 15
+ 94 8 1 C 3 2 1 -1 1 F py 5.490 -2 0 0 16
+ 95 8 1 C 4 2 1 0 1 F pz 5.490 -2 0 0 17
+ 96 8 1 C 5 2 1 1 1 F px 5.490 -2 0 0 18
+ 97 8 1 C 6 2 1 -1 2 F py 5.490 -2 0 0 19
+ 98 8 1 C 7 2 1 0 2 F pz 5.490 -2 0 0 20
+ 99 8 1 C 8 2 1 1 2 F px 5.490 -2 0 0 21
+ 100 8 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 0 0 22
+ 101 8 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 0 0 23
+ 102 8 1 C 11 3 2 0 1 T Pdz2 5.490 -2 0 0 24
+ 103 8 1 C 12 3 2 1 1 T Pdxz 5.490 -2 0 0 25
+ 104 8 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 0 0 26
+ 105 9 1 C 1 2 0 0 1 F s 4.511 -1 0 0 1
+ 106 9 1 C 2 2 0 0 2 F s 4.511 -1 0 0 2
+ 107 9 1 C 3 2 1 -1 1 F py 5.490 -1 0 0 3
+ 108 9 1 C 4 2 1 0 1 F pz 5.490 -1 0 0 4
+ 109 9 1 C 5 2 1 1 1 F px 5.490 -1 0 0 5
+ 110 9 1 C 6 2 1 -1 2 F py 5.490 -1 0 0 6
+ 111 9 1 C 7 2 1 0 2 F pz 5.490 -1 0 0 7
+ 112 9 1 C 8 2 1 1 2 F px 5.490 -1 0 0 8
+ 113 9 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 0 0 9
+ 114 9 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 0 0 10
+ 115 9 1 C 11 3 2 0 1 T Pdz2 5.490 -1 0 0 11
+ 116 9 1 C 12 3 2 1 1 T Pdxz 5.490 -1 0 0 12
+ 117 9 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 0 0 13
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+ 3106 239 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -2 -1 12
+ 3107 239 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -2 -1 13
+ 3108 240 1 C 1 2 0 0 1 F s 4.511 -1 -2 -1 14
+ 3109 240 1 C 2 2 0 0 2 F s 4.511 -1 -2 -1 15
+ 3110 240 1 C 3 2 1 -1 1 F py 5.490 -1 -2 -1 16
+ 3111 240 1 C 4 2 1 0 1 F pz 5.490 -1 -2 -1 17
+ 3112 240 1 C 5 2 1 1 1 F px 5.490 -1 -2 -1 18
+ 3113 240 1 C 6 2 1 -1 2 F py 5.490 -1 -2 -1 19
+ 3114 240 1 C 7 2 1 0 2 F pz 5.490 -1 -2 -1 20
+ 3115 240 1 C 8 2 1 1 2 F px 5.490 -1 -2 -1 21
+ 3116 240 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -2 -1 22
+ 3117 240 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -2 -1 23
+ 3118 240 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -2 -1 24
+ 3119 240 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -2 -1 25
+ 3120 240 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -2 -1 26
+ 3121 241 1 C 1 2 0 0 1 F s 4.511 0 -1 -1 1
+ 3122 241 1 C 2 2 0 0 2 F s 4.511 0 -1 -1 2
+ 3123 241 1 C 3 2 1 -1 1 F py 5.490 0 -1 -1 3
+ 3124 241 1 C 4 2 1 0 1 F pz 5.490 0 -1 -1 4
+ 3125 241 1 C 5 2 1 1 1 F px 5.490 0 -1 -1 5
+ 3126 241 1 C 6 2 1 -1 2 F py 5.490 0 -1 -1 6
+ 3127 241 1 C 7 2 1 0 2 F pz 5.490 0 -1 -1 7
+ 3128 241 1 C 8 2 1 1 2 F px 5.490 0 -1 -1 8
+ 3129 241 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -1 -1 9
+ 3130 241 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -1 -1 10
+ 3131 241 1 C 11 3 2 0 1 T Pdz2 5.490 0 -1 -1 11
+ 3132 241 1 C 12 3 2 1 1 T Pdxz 5.490 0 -1 -1 12
+ 3133 241 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -1 -1 13
+ 3134 242 1 C 1 2 0 0 1 F s 4.511 0 -1 -1 14
+ 3135 242 1 C 2 2 0 0 2 F s 4.511 0 -1 -1 15
+ 3136 242 1 C 3 2 1 -1 1 F py 5.490 0 -1 -1 16
+ 3137 242 1 C 4 2 1 0 1 F pz 5.490 0 -1 -1 17
+ 3138 242 1 C 5 2 1 1 1 F px 5.490 0 -1 -1 18
+ 3139 242 1 C 6 2 1 -1 2 F py 5.490 0 -1 -1 19
+ 3140 242 1 C 7 2 1 0 2 F pz 5.490 0 -1 -1 20
+ 3141 242 1 C 8 2 1 1 2 F px 5.490 0 -1 -1 21
+ 3142 242 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -1 -1 22
+ 3143 242 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -1 -1 23
+ 3144 242 1 C 11 3 2 0 1 T Pdz2 5.490 0 -1 -1 24
+ 3145 242 1 C 12 3 2 1 1 T Pdxz 5.490 0 -1 -1 25
+ 3146 242 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -1 -1 26
+ 3147 243 1 C 1 2 0 0 1 F s 4.511 1 -1 -1 1
+ 3148 243 1 C 2 2 0 0 2 F s 4.511 1 -1 -1 2
+ 3149 243 1 C 3 2 1 -1 1 F py 5.490 1 -1 -1 3
+ 3150 243 1 C 4 2 1 0 1 F pz 5.490 1 -1 -1 4
+ 3151 243 1 C 5 2 1 1 1 F px 5.490 1 -1 -1 5
+ 3152 243 1 C 6 2 1 -1 2 F py 5.490 1 -1 -1 6
+ 3153 243 1 C 7 2 1 0 2 F pz 5.490 1 -1 -1 7
+ 3154 243 1 C 8 2 1 1 2 F px 5.490 1 -1 -1 8
+ 3155 243 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -1 -1 9
+ 3156 243 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -1 -1 10
+ 3157 243 1 C 11 3 2 0 1 T Pdz2 5.490 1 -1 -1 11
+ 3158 243 1 C 12 3 2 1 1 T Pdxz 5.490 1 -1 -1 12
+ 3159 243 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -1 -1 13
+ 3160 244 1 C 1 2 0 0 1 F s 4.511 1 -1 -1 14
+ 3161 244 1 C 2 2 0 0 2 F s 4.511 1 -1 -1 15
+ 3162 244 1 C 3 2 1 -1 1 F py 5.490 1 -1 -1 16
+ 3163 244 1 C 4 2 1 0 1 F pz 5.490 1 -1 -1 17
+ 3164 244 1 C 5 2 1 1 1 F px 5.490 1 -1 -1 18
+ 3165 244 1 C 6 2 1 -1 2 F py 5.490 1 -1 -1 19
+ 3166 244 1 C 7 2 1 0 2 F pz 5.490 1 -1 -1 20
+ 3167 244 1 C 8 2 1 1 2 F px 5.490 1 -1 -1 21
+ 3168 244 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -1 -1 22
+ 3169 244 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -1 -1 23
+ 3170 244 1 C 11 3 2 0 1 T Pdz2 5.490 1 -1 -1 24
+ 3171 244 1 C 12 3 2 1 1 T Pdxz 5.490 1 -1 -1 25
+ 3172 244 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -1 -1 26
+ 3173 245 1 C 1 2 0 0 1 F s 4.511 2 -1 -1 1
+ 3174 245 1 C 2 2 0 0 2 F s 4.511 2 -1 -1 2
+ 3175 245 1 C 3 2 1 -1 1 F py 5.490 2 -1 -1 3
+ 3176 245 1 C 4 2 1 0 1 F pz 5.490 2 -1 -1 4
+ 3177 245 1 C 5 2 1 1 1 F px 5.490 2 -1 -1 5
+ 3178 245 1 C 6 2 1 -1 2 F py 5.490 2 -1 -1 6
+ 3179 245 1 C 7 2 1 0 2 F pz 5.490 2 -1 -1 7
+ 3180 245 1 C 8 2 1 1 2 F px 5.490 2 -1 -1 8
+ 3181 245 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -1 -1 9
+ 3182 245 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -1 -1 10
+ 3183 245 1 C 11 3 2 0 1 T Pdz2 5.490 2 -1 -1 11
+ 3184 245 1 C 12 3 2 1 1 T Pdxz 5.490 2 -1 -1 12
+ 3185 245 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -1 -1 13
+ 3186 246 1 C 1 2 0 0 1 F s 4.511 2 -1 -1 14
+ 3187 246 1 C 2 2 0 0 2 F s 4.511 2 -1 -1 15
+ 3188 246 1 C 3 2 1 -1 1 F py 5.490 2 -1 -1 16
+ 3189 246 1 C 4 2 1 0 1 F pz 5.490 2 -1 -1 17
+ 3190 246 1 C 5 2 1 1 1 F px 5.490 2 -1 -1 18
+ 3191 246 1 C 6 2 1 -1 2 F py 5.490 2 -1 -1 19
+ 3192 246 1 C 7 2 1 0 2 F pz 5.490 2 -1 -1 20
+ 3193 246 1 C 8 2 1 1 2 F px 5.490 2 -1 -1 21
+ 3194 246 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -1 -1 22
+ 3195 246 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -1 -1 23
+ 3196 246 1 C 11 3 2 0 1 T Pdz2 5.490 2 -1 -1 24
+ 3197 246 1 C 12 3 2 1 1 T Pdxz 5.490 2 -1 -1 25
+ 3198 246 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -1 -1 26
+ 3199 247 1 C 1 2 0 0 1 F s 4.511 -2 -1 -1 1
+ 3200 247 1 C 2 2 0 0 2 F s 4.511 -2 -1 -1 2
+ 3201 247 1 C 3 2 1 -1 1 F py 5.490 -2 -1 -1 3
+ 3202 247 1 C 4 2 1 0 1 F pz 5.490 -2 -1 -1 4
+ 3203 247 1 C 5 2 1 1 1 F px 5.490 -2 -1 -1 5
+ 3204 247 1 C 6 2 1 -1 2 F py 5.490 -2 -1 -1 6
+ 3205 247 1 C 7 2 1 0 2 F pz 5.490 -2 -1 -1 7
+ 3206 247 1 C 8 2 1 1 2 F px 5.490 -2 -1 -1 8
+ 3207 247 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -1 -1 9
+ 3208 247 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -1 -1 10
+ 3209 247 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -1 -1 11
+ 3210 247 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -1 -1 12
+ 3211 247 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -1 -1 13
+ 3212 248 1 C 1 2 0 0 1 F s 4.511 -2 -1 -1 14
+ 3213 248 1 C 2 2 0 0 2 F s 4.511 -2 -1 -1 15
+ 3214 248 1 C 3 2 1 -1 1 F py 5.490 -2 -1 -1 16
+ 3215 248 1 C 4 2 1 0 1 F pz 5.490 -2 -1 -1 17
+ 3216 248 1 C 5 2 1 1 1 F px 5.490 -2 -1 -1 18
+ 3217 248 1 C 6 2 1 -1 2 F py 5.490 -2 -1 -1 19
+ 3218 248 1 C 7 2 1 0 2 F pz 5.490 -2 -1 -1 20
+ 3219 248 1 C 8 2 1 1 2 F px 5.490 -2 -1 -1 21
+ 3220 248 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -1 -1 22
+ 3221 248 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -1 -1 23
+ 3222 248 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -1 -1 24
+ 3223 248 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -1 -1 25
+ 3224 248 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -1 -1 26
+ 3225 249 1 C 1 2 0 0 1 F s 4.511 -1 -1 -1 1
+ 3226 249 1 C 2 2 0 0 2 F s 4.511 -1 -1 -1 2
+ 3227 249 1 C 3 2 1 -1 1 F py 5.490 -1 -1 -1 3
+ 3228 249 1 C 4 2 1 0 1 F pz 5.490 -1 -1 -1 4
+ 3229 249 1 C 5 2 1 1 1 F px 5.490 -1 -1 -1 5
+ 3230 249 1 C 6 2 1 -1 2 F py 5.490 -1 -1 -1 6
+ 3231 249 1 C 7 2 1 0 2 F pz 5.490 -1 -1 -1 7
+ 3232 249 1 C 8 2 1 1 2 F px 5.490 -1 -1 -1 8
+ 3233 249 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -1 -1 9
+ 3234 249 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -1 -1 10
+ 3235 249 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -1 -1 11
+ 3236 249 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -1 -1 12
+ 3237 249 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -1 -1 13
+ 3238 250 1 C 1 2 0 0 1 F s 4.511 -1 -1 -1 14
+ 3239 250 1 C 2 2 0 0 2 F s 4.511 -1 -1 -1 15
+ 3240 250 1 C 3 2 1 -1 1 F py 5.490 -1 -1 -1 16
+ 3241 250 1 C 4 2 1 0 1 F pz 5.490 -1 -1 -1 17
+ 3242 250 1 C 5 2 1 1 1 F px 5.490 -1 -1 -1 18
+ 3243 250 1 C 6 2 1 -1 2 F py 5.490 -1 -1 -1 19
+ 3244 250 1 C 7 2 1 0 2 F pz 5.490 -1 -1 -1 20
+ 3245 250 1 C 8 2 1 1 2 F px 5.490 -1 -1 -1 21
+ 3246 250 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -1 -1 22
+ 3247 250 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -1 -1 23
+ 3248 250 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -1 -1 24
+ 3249 250 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -1 -1 25
+ 3250 250 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -1 -1 26
+
+Column codes:
+ io = Orbital index in supercell
+ ia = Atom to which orbital belongs
+ is = Atomic species index
+spec = Atomic species label
+ iao = Orbital index within atom
+ n = Principal quantum number
+ l = Angular momentum quantum number
+ m = Magnetic quantum number of (real) orbital:
+ m<0 => sin(m*phi), m>=0 => cos(m*phi)
+ z = Zeta index of orbital
+ p = Is this a polarization orbital? (False|True)
+ sym = Symmetry name of real orbital
+ rc = Cutoff radius of orbital (Bohr)
+ isc = Unit cell indexes to which orbital belongs:
+ center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i)
+ iuo = Equivalent orbital in first unit cell
+
diff --git a/aobasis/siesta.STRUCT_OUT b/aobasis/siesta.STRUCT_OUT
new file mode 100644
index 0000000000000000000000000000000000000000..3bff7b39aff6d314cf2e32f21aeb67a563ab3b91
--- /dev/null
+++ b/aobasis/siesta.STRUCT_OUT
@@ -0,0 +1,6 @@
+ 0.000000000 1.783500000 1.783500000
+ 1.783500000 0.000000000 1.783500000
+ 1.783500000 1.783500000 0.000000000
+ 2
+ 1 6 0.000000000 0.000000000 0.000000000
+ 1 6 0.250000000 0.250000000 0.250000000
diff --git a/aobasis/siesta.XV b/aobasis/siesta.XV
new file mode 100644
index 0000000000000000000000000000000000000000..af5a51f3551b5cb384badbb922a79e3b3c8310a9
--- /dev/null
+++ b/aobasis/siesta.XV
@@ -0,0 +1,6 @@
+ 0.000000000 3.370326543 3.370326543 0.000000000 0.000000000 0.000000000
+ 3.370326543 0.000000000 3.370326543 0.000000000 0.000000000 0.000000000
+ 3.370326543 3.370326543 0.000000000 0.000000000 0.000000000 0.000000000
+ 2
+ 1 6 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ 1 6 1.685163272 1.685163272 1.685163272 0.000000000 0.000000000 0.000000000
diff --git a/aobasis/siesta.fdf b/aobasis/siesta.fdf
new file mode 100644
index 0000000000000000000000000000000000000000..9b7f0c31e601690e0cf12d06ea0842311b9286f9
--- /dev/null
+++ b/aobasis/siesta.fdf
@@ -0,0 +1,51 @@
+SystemName Diamond
+SystemLabel siesta
+
+NumberOfAtoms 2
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+
+LatticeConstant 3.567 Ang
+%block LatticeVectors
+ 0.0 0.5 0.5
+ 0.5 0.0 0.5
+ 0.5 0.5 0.0
+%endblock LatticeVectors
+
+AtomicCoordinatesFormat Fractional
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00 0.00 0.00 1
+ 0.25 0.25 0.25 1
+%endblock AtomicCoordinatesAndAtomicSpecies
+
+PAO.BasisSize DZP
+PAO.BasisType nodes
+%block PAO.Basis
+C 2
+ n=2 0 2
+ 0.000 0.000
+ 1.000 1.000
+ n=2 1 2 P
+ 0.000 0.000
+ 1.000 1.000
+%endblock PAO.Basis
+
+%block kgrid_Monkhorst_Pack
+ 4 0 0 0.0
+ 0 4 0 0.0
+ 0 0 4 0.0
+%endblock kgrid_Monkhorst_Pack
+
+SolutionMethod diagon
+OccupationFunction MP
+ElectronicTemperature 0.0000 eV
+MaxSCFIterations 300
+MeshCutoff 320.0 Ry
+DM.Tolerance 1.E-6
+SCF.H.Converge F
+UseSaveData F
+DM.UseSaveDM F
+SpinOrbit F
+Diag.ParallelOverK T
diff --git a/aobasis/siesta.out b/aobasis/siesta.out
new file mode 100644
index 0000000000000000000000000000000000000000..bfe80fba9216903c5accfc679a4e4941e10c9322
--- /dev/null
+++ b/aobasis/siesta.out
@@ -0,0 +1,642 @@
+Executable : siesta
+Version : 5.4.2
+Architecture : x86_64
+Compiler version: GNU-14.3.0
+Compiler flags : -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -isystem /include -I/_build_env/include -fdebug-prefix-map=/work=/usr/local/src/conda/siesta-5.4.2 -fdebug-prefix-map==/usr/local/src/conda-prefix -I/lib -fallow-argument-mismatch -O3
+Parallelisations: none
+NetCDF support
+NetCDF-4 support
+Lua support
+DFT-D3 support
+
+Runtime information:
+* Directory : /home/apolyukhin/Development/HPRO/examples/Diamond/aobasis
+* Running in serial mode.
+>> Start of run: 31-JAN-2026 22:37:41
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+ NOTE: Siesta V5 introduces some new defaults for basis-set generation
+ NOTE: which might lead to slightly different numerical results.
+ NOTE: Please see the manual for full details and compatibility measures.
+
+
+reinit: Reading from standard input
+reinit: Dumping input in INPUT_TMP.08556
+************************** Dump of input data file ****************************
+SystemName Diamond
+SystemLabel siesta
+NumberOfAtoms 2
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+LatticeConstant 3.567 Ang
+%block LatticeVectors
+ 0.0 0.5 0.5
+ 0.5 0.0 0.5
+ 0.5 0.5 0.0
+%endblock LatticeVectors
+AtomicCoordinatesFormat Fractional
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00 0.00 0.00 1
+ 0.25 0.25 0.25 1
+%endblock AtomicCoordinatesAndAtomicSpecies
+PAO.BasisSize DZP
+PAO.BasisType nodes
+%block PAO.Basis
+C 2
+ n=2 0 2
+ 0.000 0.000
+ 1.000 1.000
+ n=2 1 2 P
+ 0.000 0.000
+ 1.000 1.000
+%endblock PAO.Basis
+%block kgrid_Monkhorst_Pack
+ 4 0 0 0.0
+ 0 4 0 0.0
+ 0 0 4 0.0
+%endblock kgrid_Monkhorst_Pack
+SolutionMethod diagon
+OccupationFunction MP
+ElectronicTemperature 0.0000 eV
+MaxSCFIterations 300
+MeshCutoff 320.0 Ry
+DM.Tolerance 1.E-6
+SCF.H.Converge F
+UseSaveData F
+DM.UseSaveDM F
+SpinOrbit F
+Diag.ParallelOverK T
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name: Diamond
+reinit: -----------------------------------------------------------------------
+reinit: System Label: siesta
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+Species number: 1 Atomic number: 6 Label: C
+
+Ground state valence configuration (from tables): 2s02 2p02 3d00 4f00
+
+---- Processing specs for species: C
+Reading pseudopotential information in PSML from:
+ C.psml
+PSML file version: 1.1
+Using libxc ids: 101 130
+GGA--PBE XC_GGA_X_PBE--XC_GGA_C_PBE pb
+PSML uuid: 297821e0-be41-11e7-6802-e1ff7dfff095
+
+---- Pseudopotential check for C
+
+Pseudized shells:
+2s( 2.00) rc: 1.20
+2p( 2.00) rc: 1.26
+Valence configuration for ps generation: 2s:2p: Total charge: 4.000000
+C: adding empty (pol) shell: 3d
+For C, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+C pseudopotential only contains V_ls up to l=1 -- lmxkb reset.
+
+
+===============================================================================
+C Z= 6 Mass= 12.011 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 1 BasisType=nodes Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=0 (2s)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p)
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+
+
+Using PAO.SplitTailNorm
+atom: Called for C (Z = 6)
+NOTE: C pseudopotential has channels up to l= 1
+NOTE: PAOs with higher l will be generated with V_local
+Maximum radius (at nrval) set to 50.00000 8518
+
+read_vps: Pseudopotential generation method:
+read_vps: ONCVPSP-3.Hamann's oncvpsp
+Valence charge in pseudo generation: 4.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+xc_check: WARNING: Pseudopotential generated with GGA PBE functional
+Got Vlocal (oncv-fit) from psml data
+Choosing vlocal chloc cutoff: 4.122282
+qtot up to nchloc: 4.00001153
+atom: Maximum radius for chlocal: 4.12228
+atom: Maximum radius for r*vlocal+2*Zval: 4.12228
+Reading KB projs from C psml data
+Using scalar-relativistic projectors in PSML file
+
+PSML: Kleinman-Bylander projectors:
+ l= 0 rc= 1.219773 Ekb= 12.963096
+ l= 0 rc= 1.219773 Ekb= 0.771007
+ l= 1 rc= 1.278952 Ekb= -8.399923
+ l= 1 rc= 1.278952 Ekb= -1.755033
+
+PSML: Total number of Kleinman-Bylander projectors: 8
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: nodes
+
+NODES: Orbitals with angular momentum L= 0
+
+NODES: Basis orbitals for state 2s
+
+NODES: PAO cut-off radius determinated from an
+NODES: energy shift= 0.010000 Ry
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 4.511437
+ energy = -0.990536
+ kinetic = 0.937580
+ potential(screened) = -1.928116
+ potential(ionic) = -5.484011
+
+ izeta = 2
+ lambda = 1.000000
+ rc = 4.511437
+ energy = 0.891142
+ kinetic = 1.793173
+ potential(screened) = -0.902030
+ potential(ionic) = -3.534576
+
+NODES: Orbitals with angular momentum L= 1
+
+NODES: Basis orbitals for state 2p
+
+NODES: PAO cut-off radius determinated from an
+NODES: energy shift= 0.010000 Ry
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.490449
+ energy = -0.370949
+ kinetic = 2.425333
+ potential(screened) = -2.796282
+ potential(ionic) = -6.202636
+
+ izeta = 2
+ lambda = 1.000000
+ rc = 5.490449
+ energy = 0.680157
+ kinetic = 2.141732
+ potential(screened) = -1.461575
+ potential(ionic) = -3.873772
+*Note: V_local used for l= 2
+
+** Using vlocal for PAOs with L= 2
+
+POLgen: Perturbative polarization orbital with L= 2
+
+POLgen: Polarization orbital for state 2p
+*Note: V_local used for lpol= 2
+
+** Using vlocal for PAOs with L= 2
+Split based on tail norm
+
+ izeta = 1
+ rc = 5.490449
+ energy = 1.123484
+ kinetic = 2.219016
+ potential(screened) = -1.095531
+ potential(ionic) = -3.908003
+atom: Total number of Sankey-type orbitals: 13
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 2s( 2.00)
+ 2p( 2.00)
+ 3d( 0.00)
+Vna: chval, zval: 4.00000 4.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 5.490449
+comcore: Pseudo-core radius Rcore= 1.671741
+
+atom: _________________________________________________________________________
+
+prinput: Basis input
+
+PAO.BasisType nodes
+
+%block ChemicalSpeciesLabel
+ 1 6 C # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+# WARNING: This information might be incomplete!
+C 2 # Species label, number of l-shells
+ n=2 0 2 # n, l, Nzeta
+ 4.511 4.511
+ 1.000 1.000
+ n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
+ 5.490 5.490
+ 1.000 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+Dumping basis to NetCDF file C.ion.nc
+coor: Atomic-coordinates input format = Fractional
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+siesta: 1.68516 1.68516 1.68516 1 2
+
+siesta: System type = bulk
+
+initatomlists: Number of atoms, orbitals, and projectors: 2 26 16
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Spin configuration = none
+redata: Number of spin components = 1
+redata: Time-Reversal Symmetry = T
+redata: Spin spiral = F
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken charges (when) = none
+redata: Write Mulliken Pop. = NO
+redata: Write Hirshfeld charges (when) = none
+redata: Write Voronoi charges (when) = none
+redata: Write spin charge (when) = none
+redata: Matel table size (NRTAB) = 1024
+redata: Mesh Cutoff = 320.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 300
+redata: SCF convergence failure will abort job
+redata: SCF mix quantity = Hamiltonian
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Mix DM in first SCF step = T
+redata: Write Pulay info on disk = F
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: Require Harris convergence for SCF = F
+redata: Harris energy tolerance for SCF = 0.000100 eV
+redata: Require DM convergence for SCF = T
+redata: DM tolerance for SCF = 0.000001
+redata: Require EDM convergence for SCF = F
+redata: EDM tolerance for SCF = 0.001000 eV
+redata: Require H convergence for SCF = F
+redata: Hamiltonian tolerance for SCF = 0.001000 eV
+redata: Require (free) Energy convergence for SCF = F
+redata: (free) Energy tolerance for SCF = 0.000100 eV
+redata: Using DFT-D3 dispersion = F
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = F
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Electronic Temperature = 0.0000 K
+redata: Fix the spin of the system = F
+redata: Max. number of TDED Iter = 1
+redata: Number of TDED substeps = 3
+redata: Dynamics option = Single-point calculation
+mix.SCF: Pulay mixing = Pulay
+mix.SCF: Variant = stable
+mix.SCF: History steps = 2
+mix.SCF: Linear mixing weight = 0.250000
+mix.SCF: Mixing weight = 0.250000
+mix.SCF: SVD condition = 0.1000E-07
+redata: Save all siesta data in one NC = F
+redata: ***********************************************************************
+
+%block SCF.Mixers
+ Pulay
+%endblock SCF.Mixers
+
+%block SCF.Mixer.Pulay
+ # Mixing method
+ method pulay
+ variant stable
+
+ # Mixing options
+ weight 0.2500
+ weight.linear 0.2500
+ history 2
+%endblock SCF.Mixer.Pulay
+
+DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
+Size of DM history Fstack: 1
+Total number of electrons: 8.000000
+Total ionic charge: 8.000000
+k-point displ. along 1 input, could be: 0.00 0.50
+k-point displ. along 2 input, could be: 0.00 0.50
+k-point displ. along 3 input, could be: 0.00 0.50
+ Kpoints in: 48 . Kpoints trimmed: 44
+
+siesta: k-grid: Number of k-points = 44
+siesta: k-points from Monkhorst-Pack grid
+siesta: k-cutoff (effective) = 5.044 Ang
+siesta: k-point supercell and displacements
+siesta: k-grid: 4 0 0 0.000
+siesta: k-grid: 0 4 0 0.000
+siesta: k-grid: 0 0 4 0.000
+
+diag: Algorithm = D&C
+diag: Used triangular part = Lower
+diag: Absolute tolerance = 0.100E-15
+diag: Orthogonalization factor = 0.100E-05
+diag: Memory factor = 1.0000
+
+superc: Internal auxiliary supercell: 5 x 5 x 5 = 125
+superc: Number of atoms, orbitals, and projectors: 250 3250 2000
+
+
+ts: **************************************************************
+ts: Save H and S matrices = F
+ts: Save TSHS files in MD/FC simulation = F
+ts: Save DM and EDM matrices = F
+ts: Only save the overlap matrix S = F
+ts: **************************************************************
+
+************************ Begin: TS CHECKS AND WARNINGS ************************
+************************ End: TS CHECKS AND WARNINGS **************************
+
+
+ ====================================
+ Single-point calculation
+ ====================================
+
+superc: Internal auxiliary supercell: 5 x 5 x 5 = 125
+superc: Number of atoms, orbitals, and projectors: 250 3250 2000
+
+outcell: Unit cell vectors (Ang):
+ 0.000000 1.783500 1.783500
+ 1.783500 0.000000 1.783500
+ 1.783500 1.783500 0.000000
+
+outcell: Cell vector modules (Ang) : 2.522250 2.522250 2.522250
+outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
+outcell: Cell volume (Ang**3) : 11.3462
+
+
+refcount: 1>
+new_DM -- step: 1
+Initializing Density Matrix...
+DM filled with atomic data:
+
+
+refcount: 1>
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 44 443
+
+InitMesh: MESH = 24 x 24 x 24 = 13824
+InitMesh: Mesh cutoff (required, used) = 320.000 375.353 Ry
+New grid distribution [1]: sub = 2
+
+stepf: Methfessel-Paxton step function
+ Using Hermite-Gauss polynomials of order 1
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -118.490002
+siesta: Eions = 564.323437
+siesta: Ena = 150.085033
+siesta: Ekin = 228.339916
+siesta: Enl = -12.247917
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -11.496284
+siesta: DUscf = 0.915093
+siesta: DUext = 0.000000
+siesta: Ex = -103.415496
+siesta: Ec = -14.014502
+siesta: Exc = -117.429998
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -318.683167
+siesta: Etot = -326.157594
+siesta: FreeEng = -326.157594
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -318.683167 -326.157594 -326.157594 1.067224 -5.701236 0.917221
+timer: Routine,Calls,Time,% = IterSCF 1 0.826 26.90
+ scf: 2 -326.241349 -326.200147 -326.200147 0.007243 -5.504752 0.639878
+ scf: 3 -326.274979 -326.241237 -326.241237 0.015976 -5.059574 0.007629
+ scf: 4 -326.241244 -326.241241 -326.241241 0.000249 -5.061884 0.004773
+ scf: 5 -326.241245 -326.241243 -326.241243 0.000331 -5.063406 0.002070
+ scf: 6 -326.241245 -326.241244 -326.241244 0.000258 -5.063941 0.001454
+ scf: 7 -326.241245 -326.241244 -326.241244 0.000176 -5.063965 0.001111
+ scf: 8 -326.241244 -326.241244 -326.241244 0.000065 -5.063756 0.000786
+ scf: 9 -326.241244 -326.241244 -326.241244 0.000015 -5.063525 0.000502
+ scf: 10 -326.241244 -326.241244 -326.241244 0.000013 -5.063369 0.000341
+ scf: 11 -326.241244 -326.241244 -326.241244 0.000018 -5.063259 0.000175
+ scf: 12 -326.241244 -326.241244 -326.241244 0.000016 -5.063210 0.000077
+ scf: 13 -326.241244 -326.241244 -326.241244 0.000013 -5.063195 0.000071
+ scf: 14 -326.241244 -326.241244 -326.241244 0.000006 -5.063202 0.000051
+ scf: 15 -326.241244 -326.241244 -326.241244 0.000002 -5.063215 0.000034
+ scf: 16 -326.241244 -326.241244 -326.241244 0.000001 -5.063225 0.000023
+
+SCF Convergence by DM criterion
+max |DM_out - DM_in| : 0.0000006460
+max |H_out - H_in| (eV) : 0.0000233713
+SCF cycle converged after 16 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 44 443
+
+siesta: E_KS(eV) = -326.2412
+
+siesta: E_KS - E_eggbox = -326.2412
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.000000 -0.000000 0.000000
+----------------------------------------
+ Max 0.000000
+ Res 0.000000 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.000000 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -22.29 -22.29 -22.29 0.00 0.00 0.00
+(Free)E + p*V (eV/cell) -326.0834
+Target enthalpy (eV/cell) -326.2412
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -119.981824
+siesta: Eions = 564.323437
+siesta: Ena = 150.085033
+siesta: Ekin = 224.616581
+siesta: Enl = -11.704458
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -8.761412
+siesta: DUscf = 0.666251
+siesta: DUext = 0.000000
+siesta: Ex = -102.832390
+siesta: Ec = -13.987413
+siesta: Exc = -116.819803
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -326.241244
+siesta: Etot = -326.241244
+siesta: FreeEng = -326.241244
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -119.981824
+siesta: Kinetic = 224.616581
+siesta: Hartree = 24.953322
+siesta: Edftu = 0.000000
+siesta: Eso = 0.000000
+siesta: Ext. field = 0.000000
+siesta: Exch. = -102.832390
+siesta: Corr. = -13.987413
+siesta: Bulk bias = 0.000000
+siesta: Exch.-corr. = -116.819803
+siesta: Ion-electron = -265.230318
+siesta: Ion-ion = -193.761027
+siesta: Ekinion = 0.000000
+siesta: D3 dispersion = 0.000000
+siesta: Total = -326.241244
+siesta: Fermi = -5.063225
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: -0.013911 0.000000 0.000000
+siesta: 0.000000 -0.013911 0.000000
+siesta: 0.000000 0.000000 -0.013911
+
+siesta: Cell volume = 11.346171 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: 0.00015151 0.00015151 Ry/Bohr**3
+siesta: 0.01391066 0.01391066 eV/Ang**3
+siesta: 22.28733056 22.28733063 kBar
+
+Basis Enthalpy Calculation:
+ Basis Pressure for species 1(C) : 0.2000000 GPa
+
+ Orbital volume contribution = 1.054049 eV
+ (Free)E + p_basis*V_orbitals = -325.187196 eV
+ (Free)Eharris+ p_basis*V_orbitals = -325.187196 eV
+WARNING: BASIS_ENTHALPY and BASIS_HARRIS_ENTHALPY files are deprecated. They will be removed in future releases.
+Please use system_label.BASIS_ENTHALPY in your scripts instead.
+
+cite: Please indicate the Siesta version in published work: 5.4.2
+cite: This calculation has made use of features in the following articles
+cite: which we encourage you to cite in published work.
+cite: (Please see "siesta.bib" for a BibTeX file.)
+ Primary SIESTA paper
+ DOI: www.doi.org/10.1088/0953-8984/14/11/302
+ PSML pseudopotential format
+ DOI: www.doi.org/10.1016/j.cpc.2018.02.011
+
+
+timer: Elapsed wall time (sec) = 12.367
+timer: CPU execution times (sec):
+
+Routine Calls Time/call Tot.time %
+siesta 1 16.561 16.561 100.00
+Setup 1 1.150 1.150 6.94
+bands 1 0.000 0.000 0.00
+KSV_init 1 0.000 0.000 0.00
+IterGeom 1 15.399 15.399 92.98
+geom_init 1 1.096 1.096 6.62
+state_init 1 0.209 0.209 1.26
+hsparse 1 0.010 0.010 0.06
+overlap 1 0.011 0.011 0.07
+Setup_H0 1 0.412 0.412 2.49
+naefs 2 0.000 0.000 0.00
+dnaefs 1 0.000 0.000 0.00
+two-body 1 0.000 0.000 0.00
+MolMec 2 0.000 0.000 0.00
+kinefsm 2 0.011 0.023 0.14
+nlefsm 2 0.063 0.127 0.76
+DHSCF_Init 1 0.356 0.356 2.15
+DHSCF1 1 0.015 0.015 0.09
+InitMesh 1 0.015 0.015 0.09
+INITMESH 1 0.000 0.000 0.00
+DHSCF2 1 0.341 0.341 2.06
+REMESH 1 0.048 0.048 0.29
+REORD 51 0.000 0.001 0.01
+PHION 1 0.265 0.265 1.60
+COMM_BSC 75 0.000 0.001 0.01
+POISON 19 0.000 0.006 0.04
+fft 38 0.000 0.004 0.02
+setup_H 17 0.512 8.699 52.52
+DHSCF 18 0.568 10.232 61.78
+DHSCF3 18 0.508 9.150 55.25
+rhoofd 18 0.321 5.770 34.84
+XC 18 0.002 0.033 0.20
+GXC-CellXC 18 0.002 0.032 0.20
+gridxc@cellXC 18 0.002 0.032 0.19
+vmat 18 0.185 3.337 20.15
+IterSCF 16 0.791 12.655 76.42
+compute_dm 16 0.276 4.410 26.63
+diagon 16 0.276 4.408 26.62
+c-eigval 704 0.002 1.508 9.10
+c-buildHS 704 0.002 1.414 8.54
+cdiag 1408 0.000 0.241 1.45
+cdiag1 1408 0.000 0.011 0.07
+cdiag2 1408 0.000 0.048 0.29
+cdiag3 1408 0.000 0.155 0.94
+c-eigvec 704 0.002 1.581 9.55
+cdiag4 704 0.000 0.004 0.02
+c-buildD 704 0.002 1.305 7.88
+MIXER 15 0.000 0.004 0.03
+PostSCF 1 1.648 1.648 9.95
+FINAL_HF 1 1.648 1.648 9.95
+DHSCF4 1 1.082 1.082 6.53
+dfscf 1 1.053 1.053 6.36
+overfsm 1 0.012 0.012 0.07
+writeHSX 1 0.001 0.001 0.01
+state_analysis 1 0.000 0.000 0.00
+siesta_move 1 0.000 0.000 0.00
+Analysis 1 0.001 0.001 0.01
+optical 1 0.000 0.000 0.00
+
+
+>> End of run: 31-JAN-2026 22:37:53
+Job completed
+Job completed