Add files using upload-large-folder tool

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) |

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()

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  

1_data_prepare/data/disp-04/reconstruction/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

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

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

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

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

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')

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
+

1_data_prepare/data/disp-04/scf/diamond.save/data-file-schema.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 3:26">This run was terminated on:  13: 3:26   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">4.911073046632878E-03   1.477431103058948E-02  -2.337498069057239E-02</atom>
+        <atom name="C" index="2">1.660210255267277E+00   1.695026534906494E+00   1.690775465753889E+00</atom>
+        <atom name="C" index="3">1.011571324166951E+01   1.011752653515458E+01   1.346845554565937E+01</atom>
+        <atom name="C" index="4">5.059878765204807E+00   5.061028073503264E+00   1.671663983461162E+00</atom>
+        <atom name="C" index="5">3.405584565919347E+00   8.954144478720736E-03   3.347814164236528E+00</atom>
+        <atom name="C" index="6">5.067896871462425E+00   1.666744454683167E+00   5.070363549776356E+00</atom>
+        <atom name="C" index="7">6.762547358525310E+00   3.354817889470818E+00   3.388531707979715E+00</atom>
+        <atom name="C" index="8">8.433616773036098E+00   5.071024492002995E+00   5.091333998884749E+00</atom>
+        <atom name="C" index="9">-4.637163326222896E-03   3.356082988431435E+00   3.353517151086598E+00</atom>
+        <atom name="C" index="10">1.669746688749857E+00   5.054032795277932E+00   5.061936644405667E+00</atom>
+        <atom name="C" index="11">3.375555235923196E+00   6.756284573156954E+00   3.370572237762503E+00</atom>
+        <atom name="C" index="12">5.082957619562130E+00   8.420815054729339E+00   5.106893553714485E+00</atom>
+        <atom name="C" index="13">3.382149936920085E+00   3.354128607368160E+00   6.720416139957437E+00</atom>
+        <atom name="C" index="14">5.064607213677007E+00   5.051266971795568E+00   8.439308997880801E+00</atom>
+        <atom name="C" index="15">6.749595970238639E+00   6.739276808245087E+00   6.724650993141162E+00</atom>
+        <atom name="C" index="16">8.397189880328808E+00   8.417378434347317E+00   8.441999935754271E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>11</n_scf_steps>
+        <scf_error>4.740446355966617E-12</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="4.76636150711855">
+      <atomic_positions>
+        <atom name="C" index="1">4.911073046632878E-03   1.477431103058948E-02  -2.337498069057239E-02</atom>
+        <atom name="C" index="2">1.660210255267277E+00   1.695026534906494E+00   1.690775465753889E+00</atom>
+        <atom name="C" index="3">1.011571324166951E+01   1.011752653515458E+01   1.346845554565937E+01</atom>
+        <atom name="C" index="4">5.059878765204807E+00   5.061028073503264E+00   1.671663983461162E+00</atom>
+        <atom name="C" index="5">3.405584565919347E+00   8.954144478720736E-03   3.347814164236528E+00</atom>
+        <atom name="C" index="6">5.067896871462425E+00   1.666744454683167E+00   5.070363549776356E+00</atom>
+        <atom name="C" index="7">6.762547358525310E+00   3.354817889470818E+00   3.388531707979715E+00</atom>
+        <atom name="C" index="8">8.433616773036098E+00   5.071024492002995E+00   5.091333998884749E+00</atom>
+        <atom name="C" index="9">-4.637163326222896E-03   3.356082988431435E+00   3.353517151086598E+00</atom>
+        <atom name="C" index="10">1.669746688749857E+00   5.054032795277932E+00   5.061936644405667E+00</atom>
+        <atom name="C" index="11">3.375555235923196E+00   6.756284573156954E+00   3.370572237762503E+00</atom>
+        <atom name="C" index="12">5.082957619562130E+00   8.420815054729339E+00   5.106893553714485E+00</atom>
+        <atom name="C" index="13">3.382149936920085E+00   3.354128607368160E+00   6.720416139957437E+00</atom>
+        <atom name="C" index="14">5.064607213677007E+00   5.051266971795568E+00   8.439308997880801E+00</atom>
+        <atom name="C" index="15">6.749595970238639E+00   6.739276808245087E+00   6.724650993141162E+00</atom>
+        <atom name="C" index="16">8.397189880328808E+00   8.417378434347317E+00   8.441999935754271E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.626837941890119E+01</etot>
+      <eband>1.029845694588056E+01</eband>
+      <ehart>7.731822313423297E+00</ehart>
+      <vtxc>-3.815473850832480E+01</vtxc>
+      <etxc>-3.471210286407003E+01</etxc>
+      <ewald>-1.022776514096940E+02</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>32</nbnd>
+      <nelec>6.400000000000000E+01</nelec>
+      <num_of_atomic_wfc>64</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>5.003919783670643E-01</fermi_energy>
+      <highestOccupiedLevel>5.003919783670643E-01</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="7.407407407407407E-002">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
+        <npw>4909</npw>
+        <eigenvalues size="32">
+  -2.989734891316442E-01  -9.156944221809923E-02  -8.726822224908952E-02
+  -8.493005914167240E-02  -8.370414978853416E-02
+  -5.215360302283761E-03  -2.788654542653689E-03  -3.999409132144582E-04
+   3.410362209071256E-03   1.716423155731945E-02
+   1.954964446638757E-02   2.055526887113803E-02   2.226850743612980E-02
+   2.435593742896758E-02   2.472649527065712E-02
+   2.554952190806471E-01   2.577900298593115E-01   2.586049436731575E-01
+   2.591348980470364E-01   2.610992688041385E-01
+   2.620411946590475E-01   3.780433947777367E-01   3.813340676032534E-01
+   3.839869413091520E-01   3.865992161413936E-01
+   3.908819041799148E-01   3.927867227758243E-01   3.941049557097476E-01
+   3.963854442892458E-01   4.824407119375131E-01
+   4.912684015798227E-01   5.003919783670643E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708162679344150E-01  -1.883464023340572E-01  -8.963776801751613E-02
+  -8.729478217860259E-02  -8.537746651063935E-02
+  -5.819586939235015E-02  -5.559164591306665E-02  -5.431675729641770E-02
+   4.538039449193627E-02   4.802660810722988E-02
+   5.014736438925955E-02   1.106237854906437E-01   1.139584455648336E-01
+   1.145482595496722E-01   1.486180480488035E-01
+   2.110668728833790E-01   2.132284336294293E-01   2.143400841380137E-01
+   2.799369484376281E-01   2.819397967371904E-01
+   2.834552677843376E-01   3.080548630110747E-01   3.110246556657008E-01
+   3.135238306807090E-01   3.402911104707345E-01
+   3.424899915887397E-01   3.442878198931058E-01   3.572019421876945E-01
+   4.011209866871362E-01   4.086582578821679E-01
+   4.475564882702739E-01   4.556363091024344E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614877023572918E-01  -1.514418303858089E-01  -1.309276427755259E-01
+  -1.269258445288813E-01  -1.260485643106669E-01
+  -1.228737531143553E-01   3.718351388422374E-02   4.040497538653710E-02
+   4.229945105897024E-02   4.478716654473947E-02
+   9.914691349938015E-02   1.024116278652633E-01   1.042508140032528E-01
+   1.077075309791797E-01   2.006545051580436E-01
+   2.024728166414703E-01   2.050215122059260E-01   2.065947429768783E-01
+   2.266992134125373E-01   2.770854927991707E-01
+   2.810062884465703E-01   2.838069989372657E-01   2.866032662578964E-01
+   2.944900018028842E-01   2.971257468891306E-01
+   3.775197279967150E-01   3.804419789718201E-01   3.821427427509274E-01
+   3.883615350694946E-01   3.942234606578056E-01
+   3.981745520919862E-01   4.117683361929724E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.387778780781446E-17  -2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245869572903635E-01  -1.991738788216607E-01  -1.945674004936225E-01
+  -1.179790472724060E-01  -1.155352806428520E-01
+  -2.701431072180838E-02  -2.322721152090628E-02  -1.840492676338024E-02
+   5.603442447351563E-02   6.146902187615710E-02
+   8.963758960090064E-02   1.463477567388257E-01   1.684186389830448E-01
+   1.705112567761085E-01   2.015183168133459E-01
+   2.075596512977477E-01   2.201977092365062E-01   2.219465503716904E-01
+   2.245064951423916E-01   2.293402270866872E-01
+   2.694835450215106E-01   2.745702693755704E-01   2.837584867713789E-01
+   3.106499918411396E-01   3.159606589367272E-01
+   3.169653995571231E-01   3.203310513502580E-01   3.449871491658331E-01
+   3.511082474278264E-01   3.632798848063198E-01
+   3.706532329022270E-01   4.382488525577890E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01  -1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708358948949211E-01  -1.882555674874593E-01  -8.971813862319607E-02
+  -8.736651309129452E-02  -8.568892679856120E-02
+  -5.821343035634220E-02  -5.601687185616757E-02  -5.433809422855995E-02
+   4.561613744862968E-02   4.845550345093397E-02
+   5.168979573875635E-02   1.115740898656768E-01   1.147805093492084E-01
+   1.161532354015234E-01   1.471955135180925E-01
+   2.092025028933086E-01   2.111466320406460E-01   2.119871101748468E-01
+   2.800200587119145E-01   2.836428078271762E-01
+   2.845416896313190E-01   3.057496174079088E-01   3.090956638159446E-01
+   3.107253001079946E-01   3.412747673273598E-01
+   3.453572471846142E-01   3.463413575408746E-01   3.548947635934215E-01
+   3.995977904620587E-01   4.113480845796618E-01
+   4.472985262308543E-01   4.592308622232661E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01   1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708285420760919E-01  -1.882516090844538E-01  -8.988459894644274E-02
+  -8.805366980910692E-02  -8.597629951158298E-02
+  -5.793018437356964E-02  -5.662674096548026E-02  -5.434455994654373E-02
+   4.791412032701969E-02   4.991966748700159E-02
+   5.227240886983384E-02   1.153304011907117E-01   1.161855844251437E-01
+   1.182605292939678E-01   1.442634864851174E-01
+   2.052408739388549E-01   2.059438044018126E-01   2.077309801279197E-01
+   2.826960089239516E-01   2.856889094738405E-01
+   2.863466348705022E-01   3.016893853709702E-01   3.030924163800689E-01
+   3.068358258537277E-01   3.452395822230114E-01
+   3.482089549940199E-01   3.492125938379520E-01   3.504671195003966E-01
+   4.035380665283822E-01   4.110225305398953E-01
+   4.522648889755512E-01   4.604468026976488E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01  -1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708408298775833E-01  -1.882229201219343E-01  -9.068277742254974E-02
+  -8.707424426311663E-02  -8.563462272424399E-02
+  -5.866031424344458E-02  -5.585923568208723E-02  -5.428928112236009E-02
+   4.626619420084911E-02   4.990697292199647E-02
+   5.214209542444413E-02   1.135519663557555E-01   1.156650134856656E-01
+   1.175057752828874E-01   1.454246950141590E-01
+   2.055429106334015E-01   2.084608111620743E-01   2.102812944701813E-01
+   2.822805370134811E-01   2.835237616371431E-01
+   2.865516275777579E-01   3.008130623542534E-01   3.072375425582266E-01
+   3.090307716538414E-01   3.442414070940452E-01
+   3.462074973854756E-01   3.489776573118576E-01   3.521030447309630E-01
+   4.009206531855168E-01   4.119746097773562E-01
+   4.491923873507504E-01   4.608569822644751E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614759811980332E-01  -1.515089285098696E-01  -1.315582559757757E-01
+  -1.266425285896557E-01  -1.257766822701171E-01
+  -1.227283593352853E-01   3.774194591976156E-02   3.974817869326817E-02
+   4.319239089090146E-02   4.412757871095647E-02
+   9.851460868416173E-02   1.027507010349830E-01   1.041927695739229E-01
+   1.079887170249889E-01   2.006218476760636E-01
+   2.019641529849749E-01   2.053462711827587E-01   2.064849825273642E-01
+   2.266991471957079E-01   2.765146580336641E-01
+   2.812423786728916E-01   2.833023095233518E-01   2.871802966368101E-01
+   2.957732672955397E-01   2.961880374538277E-01
+   3.789814070097136E-01   3.804114989591265E-01   3.831182348520761E-01
+   3.865371477563544E-01   3.945970593141201E-01
+   3.970454839061816E-01   4.122273248992872E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   0.000000000000000E+00   2.357022607910317E-01
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614779447874844E-01  -1.514861092241965E-01  -1.319398756770364E-01
+  -1.261667118666537E-01  -1.248860439340851E-01
+  -1.237055015439799E-01   3.850056653245319E-02   4.009571104611542E-02
+   4.120474992485574E-02   4.464808333954302E-02
+   9.791343918536011E-02   1.028003270373770E-01   1.052820783876233E-01
+   1.075690932094661E-01   2.020862015655090E-01
+   2.031199636504039E-01   2.043632245823884E-01   2.053925085329596E-01
+   2.270031591145842E-01   2.771754924833530E-01
+   2.807029135437599E-01   2.840782099975482E-01   2.871001209119536E-01
+   2.925037404630965E-01   2.987137656439208E-01
+   3.732639956625472E-01   3.797391486456516E-01   3.860246176583012E-01
+   3.884996187467554E-01   3.935209427630615E-01
+   4.009741792498319E-01   4.098154643617254E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245809421061136E-01  -1.992492185410429E-01  -1.944774799743244E-01
+  -1.176065602223794E-01  -1.161990044111641E-01
+  -2.627472449430236E-02  -2.330633121120455E-02  -1.983123972348615E-02
+   5.841038959040937E-02   6.379919229090658E-02
+   8.725243968628649E-02   1.454297385487585E-01   1.722621490177176E-01
+   1.731013060755298E-01   1.994181744643242E-01
+   2.031550309354193E-01   2.208706382149705E-01   2.221584122978919E-01
+   2.228445719772885E-01   2.278748143868370E-01
+   2.710585234019243E-01   2.761832647663141E-01   2.798417684716457E-01
+   3.100237150208635E-01   3.133881530447691E-01
+   3.161739473765037E-01   3.201849654764830E-01   3.474906692897682E-01
+   3.544183012251070E-01   3.620114959778163E-01
+   3.682536517978436E-01   4.438039405300533E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246683989534449E-01  -1.986021777357885E-01  -1.950206484778579E-01
+  -1.177056184020418E-01  -1.160757836709215E-01
+  -2.638811383071816E-02  -2.351517028266326E-02  -1.890218916469204E-02
+   5.618283724759576E-02   6.371807952799108E-02
+   8.831639884976480E-02   1.457052934989105E-01   1.707423957411854E-01
+   1.715653271046771E-01   2.002533473705672E-01
+   2.051758567021555E-01   2.211503438411950E-01   2.225071731844715E-01
+   2.236076465306743E-01   2.279419658575259E-01
+   2.692772366033460E-01   2.763768791679839E-01   2.818393054023060E-01
+   3.092164222962712E-01   3.157442438740001E-01
+   3.167241615411682E-01   3.197537800614552E-01   3.474683333401366E-01
+   3.508266567913636E-01   3.642872634877182E-01
+   3.687667348562274E-01   4.413134607350279E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245142208434969E-01  -1.986069594191225E-01  -1.953182052132207E-01
+  -1.172866732367278E-01  -1.162120224130606E-01
+  -2.689248877917274E-02  -2.189929861876337E-02  -2.027782713202439E-02
+   5.840499693876733E-02   6.134508469540509E-02
+   8.846359048908066E-02   1.458939013559414E-01   1.705496516284906E-01
+   1.715354999509840E-01   2.022053716249679E-01
+   2.037897575982482E-01   2.198530724593627E-01   2.220826478227381E-01
+   2.235493341260777E-01   2.290661828994474E-01
+   2.711045040516827E-01   2.742311307511352E-01   2.817905977620132E-01
+   3.119241316116130E-01   3.142016491457881E-01
+   3.173149586351759E-01   3.192065744909258E-01   3.468063023058893E-01
+   3.530774556544878E-01   3.607512508609671E-01
+   3.704612832188389E-01   4.408054443947538E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245993786670515E-01  -1.988856207040703E-01  -1.948540501410672E-01
+  -1.180075466069315E-01  -1.153561222541384E-01
+  -2.741572400387188E-02  -2.112432344181034E-02  -1.963394624560905E-02
+   5.601078469403453E-02   5.834598445059851E-02
+   9.131369584030286E-02   1.467823767995737E-01   1.657027113059276E-01
+   1.692279500031203E-01   2.059764764145271E-01
+   2.074673500395891E-01   2.215468588372886E-01   2.226225375599798E-01
+   2.249684873044736E-01   2.286786958324898E-01
+   2.699476940685778E-01   2.720081618588505E-01   2.864951471867941E-01
+   3.123259285372142E-01   3.140480435345653E-01
+   3.191096616094439E-01   3.204253266292622E-01   3.425726325190090E-01
+   3.498701783020208E-01   3.664531121986846E-01
+   3.696941417284374E-01   4.346112759084845E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245835269378678E-01  -1.988267897112370E-01  -1.949319595540917E-01
+  -1.181141989659513E-01  -1.157865664769150E-01
+  -2.581169633016805E-02  -2.395073618542756E-02  -2.012299701097406E-02
+   6.111529497625341E-02   6.421604023009203E-02
+   8.567077832143000E-02   1.448199000798203E-01   1.741231233622251E-01
+   1.756824545787989E-01   1.964013873801906E-01
+   2.019619647687512E-01   2.205216467874039E-01   2.216937340491165E-01
+   2.231965532378458E-01   2.265369246720959E-01
+   2.736718357836895E-01   2.759445516561795E-01   2.774929587215925E-01
+   3.059079846546906E-01   3.127865821630164E-01
+   3.161151630156840E-01   3.222760213725909E-01   3.514699500655164E-01
+   3.556562952782613E-01   3.609765962075869E-01
+   3.650731276352612E-01   4.471728887714510E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+  -1.195077616023983E-03  -1.120152555269425E-02   1.365293099268508E-02
+   1.640769006514192E-02  -3.910285223680530E-03  -6.972996913702042E-03
+   4.389819139965794E-04   9.458465314080286E-04   1.468226260999515E-02
+   8.602263382969363E-04  -5.669548449849353E-04   9.771855582045429E-03
+  -1.589798599244351E-02  -3.498726594303071E-03   1.137155999835190E-02
+  -2.142890496953625E-03   1.007685904813489E-02  -1.210666324646086E-02
+  -9.169551590072737E-03   1.164922761684276E-02  -4.343921525758515E-03
+   6.047345001452483E-03  -6.627088479005993E-03  -2.270017274075401E-02
+   1.760800750821700E-03   6.360971563834342E-03   1.472238714725486E-02
+   1.301634086483101E-02  -8.527843337686711E-04  -9.109300945938929E-03
+  -8.664592184562320E-04  -9.025171821404438E-03   4.031003174447428E-03
+  -1.422502160766346E-02   2.445257420629036E-03  -2.691459239973000E-02
+  -9.648975931502516E-03   5.498734308150881E-03   1.276811814658159E-02
+  -4.188029335120318E-03  -3.624919527056116E-03  -1.255657932252438E-02
+  -7.585208435936582E-04  -2.001861932399829E-03   1.851475393451506E-02
+   1.956112769728940E-02   4.332421820297887E-03  -4.810644491007737E-03
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>9.343037000000001E+00</cpu>
+      <wall>1.071559095382690E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.936370000000000E-01</cpu>
+      <wall>4.790380001068115E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.051100000000000E-02</cpu>
+      <wall>1.499605178833008E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.124000000000000E-03</cpu>
+      <wall>1.222848892211914E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>4.003999999999994E-03</cpu>
+      <wall>4.014968872070312E-03</wall>
+    </partial>
+    <partial label="fft" calls="130">
+      <cpu>2.900999999999954E-02</cpu>
+      <wall>4.067468643188477E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="38809">
+      <cpu>2.479757000000116E+00</cpu>
+      <wall>3.105222225189209E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>1.006600000000000E-02</cpu>
+      <wall>1.007914543151855E-02</wall>
+    </partial>
+    <partial label="v_of_rho" calls="12">
+      <cpu>5.436899999999945E-02</cpu>
+      <wall>6.335353851318359E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="13">
+      <cpu>5.427999999999855E-02</cpu>
+      <wall>6.535720825195312E-02</wall>
+    </partial>
+    <partial label="v_h" calls="12">
+      <cpu>3.713000000001188E-03</cpu>
+      <wall>3.726482391357422E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.691980000000000E-01</cpu>
+      <wall>4.472160339355469E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="336">
+      <cpu>1.526830000000068E-01</cpu>
+      <wall>1.675059795379639E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="336">
+      <cpu>1.507179999999977E-01</cpu>
+      <wall>1.656682491302490E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>4.768999999999968E-03</cpu>
+      <wall>5.857944488525391E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>4.711000000000021E-03</cpu>
+      <wall>5.795717239379883E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.485850000000000E-01</cpu>
+      <wall>4.179582595825195E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.485190000000001E-01</cpu>
+      <wall>4.178907871246338E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.483400000000000E-01</cpu>
+      <wall>4.176802635192871E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.870880000000001E-01</cpu>
+      <wall>3.551311492919922E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="707">
+      <cpu>6.019966999999997E+00</cpu>
+      <wall>7.129938364028931E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="707">
+      <cpu>6.016186999999990E+00</cpu>
+      <wall>7.126362323760986E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="707">
+      <cpu>5.979817999999996E+00</cpu>
+      <wall>7.085602521896362E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="707">
+      <cpu>4.482299999999994E+00</cpu>
+      <wall>5.510700702667236E+00</wall>
+    </partial>
+    <partial label="fftw" calls="38668">
+      <cpu>4.755865000000056E+00</cpu>
+      <wall>5.864305973052979E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="707">
+      <cpu>6.754360000000013E-01</cpu>
+      <wall>7.408099174499512E-01</wall>
+    </partial>
+    <partial label="calbec" calls="763">
+      <cpu>7.352500000000024E-01</cpu>
+      <wall>8.021829128265381E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="707">
+      <cpu>8.139250000000029E-01</cpu>
+      <wall>8.262929916381836E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.128300000000001E-02</cpu>
+      <wall>3.166604042053223E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.917100000000005E-02</cpu>
+      <wall>2.006602287292480E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="693">
+      <cpu>6.621110000000154E-01</cpu>
+      <wall>6.681895256042480E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.051100000000010E-02</cpu>
+      <wall>1.055049896240234E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>8.806214000000001E+00</cpu>
+      <wall>1.008183002471924E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="11">
+      <cpu>7.982582000000002E+00</cpu>
+      <wall>9.067229270935059E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="154">
+      <cpu>7.635001000000002E+00</cpu>
+      <wall>8.710962295532227E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="154">
+      <cpu>1.226069999999986E-01</cpu>
+      <wall>1.250836849212646E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="539">
+      <cpu>1.503020000000248E-01</cpu>
+      <wall>1.570842266082764E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="539">
+      <cpu>1.783200000000562E-02</cpu>
+      <wall>1.880931854248047E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="539">
+      <cpu>4.563100000000038E-01</cpu>
+      <wall>4.692323207855225E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="679">
+      <cpu>6.473160000000213E-01</cpu>
+      <wall>6.516563892364502E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="416">
+      <cpu>3.394299999999966E-01</cpu>
+      <wall>3.422012329101562E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="11">
+      <cpu>7.572349999999997E-01</cpu>
+      <wall>9.249200820922852E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="11">
+      <cpu>6.600000000034356E-05</cpu>
+      <wall>6.461143493652344E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="11">
+      <cpu>7.522380000000002E-01</cpu>
+      <wall>9.185533523559570E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="154">
+      <cpu>1.057000000000308E-02</cpu>
+      <wall>1.256561279296875E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="154">
+      <cpu>6.318299999999866E-02</cpu>
+      <wall>7.030010223388672E-02</wall>
+    </partial>
+    <partial label="ffts" calls="11">
+      <cpu>2.027000000000001E-03</cpu>
+      <wall>2.744436264038086E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="11">
+      <cpu>1.825000000000188E-03</cpu>
+      <wall>2.386808395385742E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="11">
+      <cpu>1.265399999999772E-02</cpu>
+      <wall>1.481151580810547E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.181750000000008E-01</cpu>
+      <wall>1.231861114501953E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.181669999999997E-01</cpu>
+      <wall>1.231789588928223E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.044909999999994E-01</cpu>
+      <wall>1.065011024475098E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>8.390000000009223E-04</cpu>
+      <wall>1.744031906127930E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>7.538999999999518E-03</cpu>
+      <wall>9.637117385864258E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.175000000000040E-03</cpu>
+      <wall>4.174947738647461E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 3:26"></closed>
+</qes:espresso>

1_data_prepare/data/disp-04/scf/diamond.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 3:26">This run was terminated on:  13: 3:26   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">4.911073046632878E-03   1.477431103058948E-02  -2.337498069057239E-02</atom>
+        <atom name="C" index="2">1.660210255267277E+00   1.695026534906494E+00   1.690775465753889E+00</atom>
+        <atom name="C" index="3">1.011571324166951E+01   1.011752653515458E+01   1.346845554565937E+01</atom>
+        <atom name="C" index="4">5.059878765204807E+00   5.061028073503264E+00   1.671663983461162E+00</atom>
+        <atom name="C" index="5">3.405584565919347E+00   8.954144478720736E-03   3.347814164236528E+00</atom>
+        <atom name="C" index="6">5.067896871462425E+00   1.666744454683167E+00   5.070363549776356E+00</atom>
+        <atom name="C" index="7">6.762547358525310E+00   3.354817889470818E+00   3.388531707979715E+00</atom>
+        <atom name="C" index="8">8.433616773036098E+00   5.071024492002995E+00   5.091333998884749E+00</atom>
+        <atom name="C" index="9">-4.637163326222896E-03   3.356082988431435E+00   3.353517151086598E+00</atom>
+        <atom name="C" index="10">1.669746688749857E+00   5.054032795277932E+00   5.061936644405667E+00</atom>
+        <atom name="C" index="11">3.375555235923196E+00   6.756284573156954E+00   3.370572237762503E+00</atom>
+        <atom name="C" index="12">5.082957619562130E+00   8.420815054729339E+00   5.106893553714485E+00</atom>
+        <atom name="C" index="13">3.382149936920085E+00   3.354128607368160E+00   6.720416139957437E+00</atom>
+        <atom name="C" index="14">5.064607213677007E+00   5.051266971795568E+00   8.439308997880801E+00</atom>
+        <atom name="C" index="15">6.749595970238639E+00   6.739276808245087E+00   6.724650993141162E+00</atom>
+        <atom name="C" index="16">8.397189880328808E+00   8.417378434347317E+00   8.441999935754271E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>11</n_scf_steps>
+        <scf_error>4.740446355966617E-12</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="4.76636150711855">
+      <atomic_positions>
+        <atom name="C" index="1">4.911073046632878E-03   1.477431103058948E-02  -2.337498069057239E-02</atom>
+        <atom name="C" index="2">1.660210255267277E+00   1.695026534906494E+00   1.690775465753889E+00</atom>
+        <atom name="C" index="3">1.011571324166951E+01   1.011752653515458E+01   1.346845554565937E+01</atom>
+        <atom name="C" index="4">5.059878765204807E+00   5.061028073503264E+00   1.671663983461162E+00</atom>
+        <atom name="C" index="5">3.405584565919347E+00   8.954144478720736E-03   3.347814164236528E+00</atom>
+        <atom name="C" index="6">5.067896871462425E+00   1.666744454683167E+00   5.070363549776356E+00</atom>
+        <atom name="C" index="7">6.762547358525310E+00   3.354817889470818E+00   3.388531707979715E+00</atom>
+        <atom name="C" index="8">8.433616773036098E+00   5.071024492002995E+00   5.091333998884749E+00</atom>
+        <atom name="C" index="9">-4.637163326222896E-03   3.356082988431435E+00   3.353517151086598E+00</atom>
+        <atom name="C" index="10">1.669746688749857E+00   5.054032795277932E+00   5.061936644405667E+00</atom>
+        <atom name="C" index="11">3.375555235923196E+00   6.756284573156954E+00   3.370572237762503E+00</atom>
+        <atom name="C" index="12">5.082957619562130E+00   8.420815054729339E+00   5.106893553714485E+00</atom>
+        <atom name="C" index="13">3.382149936920085E+00   3.354128607368160E+00   6.720416139957437E+00</atom>
+        <atom name="C" index="14">5.064607213677007E+00   5.051266971795568E+00   8.439308997880801E+00</atom>
+        <atom name="C" index="15">6.749595970238639E+00   6.739276808245087E+00   6.724650993141162E+00</atom>
+        <atom name="C" index="16">8.397189880328808E+00   8.417378434347317E+00   8.441999935754271E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.626837941890119E+01</etot>
+      <eband>1.029845694588056E+01</eband>
+      <ehart>7.731822313423297E+00</ehart>
+      <vtxc>-3.815473850832480E+01</vtxc>
+      <etxc>-3.471210286407003E+01</etxc>
+      <ewald>-1.022776514096940E+02</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>32</nbnd>
+      <nelec>6.400000000000000E+01</nelec>
+      <num_of_atomic_wfc>64</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>5.003919783670643E-01</fermi_energy>
+      <highestOccupiedLevel>5.003919783670643E-01</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="7.407407407407407E-002">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
+        <npw>4909</npw>
+        <eigenvalues size="32">
+  -2.989734891316442E-01  -9.156944221809923E-02  -8.726822224908952E-02
+  -8.493005914167240E-02  -8.370414978853416E-02
+  -5.215360302283761E-03  -2.788654542653689E-03  -3.999409132144582E-04
+   3.410362209071256E-03   1.716423155731945E-02
+   1.954964446638757E-02   2.055526887113803E-02   2.226850743612980E-02
+   2.435593742896758E-02   2.472649527065712E-02
+   2.554952190806471E-01   2.577900298593115E-01   2.586049436731575E-01
+   2.591348980470364E-01   2.610992688041385E-01
+   2.620411946590475E-01   3.780433947777367E-01   3.813340676032534E-01
+   3.839869413091520E-01   3.865992161413936E-01
+   3.908819041799148E-01   3.927867227758243E-01   3.941049557097476E-01
+   3.963854442892458E-01   4.824407119375131E-01
+   4.912684015798227E-01   5.003919783670643E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708162679344150E-01  -1.883464023340572E-01  -8.963776801751613E-02
+  -8.729478217860259E-02  -8.537746651063935E-02
+  -5.819586939235015E-02  -5.559164591306665E-02  -5.431675729641770E-02
+   4.538039449193627E-02   4.802660810722988E-02
+   5.014736438925955E-02   1.106237854906437E-01   1.139584455648336E-01
+   1.145482595496722E-01   1.486180480488035E-01
+   2.110668728833790E-01   2.132284336294293E-01   2.143400841380137E-01
+   2.799369484376281E-01   2.819397967371904E-01
+   2.834552677843376E-01   3.080548630110747E-01   3.110246556657008E-01
+   3.135238306807090E-01   3.402911104707345E-01
+   3.424899915887397E-01   3.442878198931058E-01   3.572019421876945E-01
+   4.011209866871362E-01   4.086582578821679E-01
+   4.475564882702739E-01   4.556363091024344E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614877023572918E-01  -1.514418303858089E-01  -1.309276427755259E-01
+  -1.269258445288813E-01  -1.260485643106669E-01
+  -1.228737531143553E-01   3.718351388422374E-02   4.040497538653710E-02
+   4.229945105897024E-02   4.478716654473947E-02
+   9.914691349938015E-02   1.024116278652633E-01   1.042508140032528E-01
+   1.077075309791797E-01   2.006545051580436E-01
+   2.024728166414703E-01   2.050215122059260E-01   2.065947429768783E-01
+   2.266992134125373E-01   2.770854927991707E-01
+   2.810062884465703E-01   2.838069989372657E-01   2.866032662578964E-01
+   2.944900018028842E-01   2.971257468891306E-01
+   3.775197279967150E-01   3.804419789718201E-01   3.821427427509274E-01
+   3.883615350694946E-01   3.942234606578056E-01
+   3.981745520919862E-01   4.117683361929724E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.387778780781446E-17  -2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245869572903635E-01  -1.991738788216607E-01  -1.945674004936225E-01
+  -1.179790472724060E-01  -1.155352806428520E-01
+  -2.701431072180838E-02  -2.322721152090628E-02  -1.840492676338024E-02
+   5.603442447351563E-02   6.146902187615710E-02
+   8.963758960090064E-02   1.463477567388257E-01   1.684186389830448E-01
+   1.705112567761085E-01   2.015183168133459E-01
+   2.075596512977477E-01   2.201977092365062E-01   2.219465503716904E-01
+   2.245064951423916E-01   2.293402270866872E-01
+   2.694835450215106E-01   2.745702693755704E-01   2.837584867713789E-01
+   3.106499918411396E-01   3.159606589367272E-01
+   3.169653995571231E-01   3.203310513502580E-01   3.449871491658331E-01
+   3.511082474278264E-01   3.632798848063198E-01
+   3.706532329022270E-01   4.382488525577890E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01  -1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708358948949211E-01  -1.882555674874593E-01  -8.971813862319607E-02
+  -8.736651309129452E-02  -8.568892679856120E-02
+  -5.821343035634220E-02  -5.601687185616757E-02  -5.433809422855995E-02
+   4.561613744862968E-02   4.845550345093397E-02
+   5.168979573875635E-02   1.115740898656768E-01   1.147805093492084E-01
+   1.161532354015234E-01   1.471955135180925E-01
+   2.092025028933086E-01   2.111466320406460E-01   2.119871101748468E-01
+   2.800200587119145E-01   2.836428078271762E-01
+   2.845416896313190E-01   3.057496174079088E-01   3.090956638159446E-01
+   3.107253001079946E-01   3.412747673273598E-01
+   3.453572471846142E-01   3.463413575408746E-01   3.548947635934215E-01
+   3.995977904620587E-01   4.113480845796618E-01
+   4.472985262308543E-01   4.592308622232661E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01   1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708285420760919E-01  -1.882516090844538E-01  -8.988459894644274E-02
+  -8.805366980910692E-02  -8.597629951158298E-02
+  -5.793018437356964E-02  -5.662674096548026E-02  -5.434455994654373E-02
+   4.791412032701969E-02   4.991966748700159E-02
+   5.227240886983384E-02   1.153304011907117E-01   1.161855844251437E-01
+   1.182605292939678E-01   1.442634864851174E-01
+   2.052408739388549E-01   2.059438044018126E-01   2.077309801279197E-01
+   2.826960089239516E-01   2.856889094738405E-01
+   2.863466348705022E-01   3.016893853709702E-01   3.030924163800689E-01
+   3.068358258537277E-01   3.452395822230114E-01
+   3.482089549940199E-01   3.492125938379520E-01   3.504671195003966E-01
+   4.035380665283822E-01   4.110225305398953E-01
+   4.522648889755512E-01   4.604468026976488E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01  -1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708408298775833E-01  -1.882229201219343E-01  -9.068277742254974E-02
+  -8.707424426311663E-02  -8.563462272424399E-02
+  -5.866031424344458E-02  -5.585923568208723E-02  -5.428928112236009E-02
+   4.626619420084911E-02   4.990697292199647E-02
+   5.214209542444413E-02   1.135519663557555E-01   1.156650134856656E-01
+   1.175057752828874E-01   1.454246950141590E-01
+   2.055429106334015E-01   2.084608111620743E-01   2.102812944701813E-01
+   2.822805370134811E-01   2.835237616371431E-01
+   2.865516275777579E-01   3.008130623542534E-01   3.072375425582266E-01
+   3.090307716538414E-01   3.442414070940452E-01
+   3.462074973854756E-01   3.489776573118576E-01   3.521030447309630E-01
+   4.009206531855168E-01   4.119746097773562E-01
+   4.491923873507504E-01   4.608569822644751E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614759811980332E-01  -1.515089285098696E-01  -1.315582559757757E-01
+  -1.266425285896557E-01  -1.257766822701171E-01
+  -1.227283593352853E-01   3.774194591976156E-02   3.974817869326817E-02
+   4.319239089090146E-02   4.412757871095647E-02
+   9.851460868416173E-02   1.027507010349830E-01   1.041927695739229E-01
+   1.079887170249889E-01   2.006218476760636E-01
+   2.019641529849749E-01   2.053462711827587E-01   2.064849825273642E-01
+   2.266991471957079E-01   2.765146580336641E-01
+   2.812423786728916E-01   2.833023095233518E-01   2.871802966368101E-01
+   2.957732672955397E-01   2.961880374538277E-01
+   3.789814070097136E-01   3.804114989591265E-01   3.831182348520761E-01
+   3.865371477563544E-01   3.945970593141201E-01
+   3.970454839061816E-01   4.122273248992872E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   0.000000000000000E+00   2.357022607910317E-01
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614779447874844E-01  -1.514861092241965E-01  -1.319398756770364E-01
+  -1.261667118666537E-01  -1.248860439340851E-01
+  -1.237055015439799E-01   3.850056653245319E-02   4.009571104611542E-02
+   4.120474992485574E-02   4.464808333954302E-02
+   9.791343918536011E-02   1.028003270373770E-01   1.052820783876233E-01
+   1.075690932094661E-01   2.020862015655090E-01
+   2.031199636504039E-01   2.043632245823884E-01   2.053925085329596E-01
+   2.270031591145842E-01   2.771754924833530E-01
+   2.807029135437599E-01   2.840782099975482E-01   2.871001209119536E-01
+   2.925037404630965E-01   2.987137656439208E-01
+   3.732639956625472E-01   3.797391486456516E-01   3.860246176583012E-01
+   3.884996187467554E-01   3.935209427630615E-01
+   4.009741792498319E-01   4.098154643617254E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245809421061136E-01  -1.992492185410429E-01  -1.944774799743244E-01
+  -1.176065602223794E-01  -1.161990044111641E-01
+  -2.627472449430236E-02  -2.330633121120455E-02  -1.983123972348615E-02
+   5.841038959040937E-02   6.379919229090658E-02
+   8.725243968628649E-02   1.454297385487585E-01   1.722621490177176E-01
+   1.731013060755298E-01   1.994181744643242E-01
+   2.031550309354193E-01   2.208706382149705E-01   2.221584122978919E-01
+   2.228445719772885E-01   2.278748143868370E-01
+   2.710585234019243E-01   2.761832647663141E-01   2.798417684716457E-01
+   3.100237150208635E-01   3.133881530447691E-01
+   3.161739473765037E-01   3.201849654764830E-01   3.474906692897682E-01
+   3.544183012251070E-01   3.620114959778163E-01
+   3.682536517978436E-01   4.438039405300533E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246683989534449E-01  -1.986021777357885E-01  -1.950206484778579E-01
+  -1.177056184020418E-01  -1.160757836709215E-01
+  -2.638811383071816E-02  -2.351517028266326E-02  -1.890218916469204E-02
+   5.618283724759576E-02   6.371807952799108E-02
+   8.831639884976480E-02   1.457052934989105E-01   1.707423957411854E-01
+   1.715653271046771E-01   2.002533473705672E-01
+   2.051758567021555E-01   2.211503438411950E-01   2.225071731844715E-01
+   2.236076465306743E-01   2.279419658575259E-01
+   2.692772366033460E-01   2.763768791679839E-01   2.818393054023060E-01
+   3.092164222962712E-01   3.157442438740001E-01
+   3.167241615411682E-01   3.197537800614552E-01   3.474683333401366E-01
+   3.508266567913636E-01   3.642872634877182E-01
+   3.687667348562274E-01   4.413134607350279E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245142208434969E-01  -1.986069594191225E-01  -1.953182052132207E-01
+  -1.172866732367278E-01  -1.162120224130606E-01
+  -2.689248877917274E-02  -2.189929861876337E-02  -2.027782713202439E-02
+   5.840499693876733E-02   6.134508469540509E-02
+   8.846359048908066E-02   1.458939013559414E-01   1.705496516284906E-01
+   1.715354999509840E-01   2.022053716249679E-01
+   2.037897575982482E-01   2.198530724593627E-01   2.220826478227381E-01
+   2.235493341260777E-01   2.290661828994474E-01
+   2.711045040516827E-01   2.742311307511352E-01   2.817905977620132E-01
+   3.119241316116130E-01   3.142016491457881E-01
+   3.173149586351759E-01   3.192065744909258E-01   3.468063023058893E-01
+   3.530774556544878E-01   3.607512508609671E-01
+   3.704612832188389E-01   4.408054443947538E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245993786670515E-01  -1.988856207040703E-01  -1.948540501410672E-01
+  -1.180075466069315E-01  -1.153561222541384E-01
+  -2.741572400387188E-02  -2.112432344181034E-02  -1.963394624560905E-02
+   5.601078469403453E-02   5.834598445059851E-02
+   9.131369584030286E-02   1.467823767995737E-01   1.657027113059276E-01
+   1.692279500031203E-01   2.059764764145271E-01
+   2.074673500395891E-01   2.215468588372886E-01   2.226225375599798E-01
+   2.249684873044736E-01   2.286786958324898E-01
+   2.699476940685778E-01   2.720081618588505E-01   2.864951471867941E-01
+   3.123259285372142E-01   3.140480435345653E-01
+   3.191096616094439E-01   3.204253266292622E-01   3.425726325190090E-01
+   3.498701783020208E-01   3.664531121986846E-01
+   3.696941417284374E-01   4.346112759084845E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245835269378678E-01  -1.988267897112370E-01  -1.949319595540917E-01
+  -1.181141989659513E-01  -1.157865664769150E-01
+  -2.581169633016805E-02  -2.395073618542756E-02  -2.012299701097406E-02
+   6.111529497625341E-02   6.421604023009203E-02
+   8.567077832143000E-02   1.448199000798203E-01   1.741231233622251E-01
+   1.756824545787989E-01   1.964013873801906E-01
+   2.019619647687512E-01   2.205216467874039E-01   2.216937340491165E-01
+   2.231965532378458E-01   2.265369246720959E-01
+   2.736718357836895E-01   2.759445516561795E-01   2.774929587215925E-01
+   3.059079846546906E-01   3.127865821630164E-01
+   3.161151630156840E-01   3.222760213725909E-01   3.514699500655164E-01
+   3.556562952782613E-01   3.609765962075869E-01
+   3.650731276352612E-01   4.471728887714510E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+  -1.195077616023983E-03  -1.120152555269425E-02   1.365293099268508E-02
+   1.640769006514192E-02  -3.910285223680530E-03  -6.972996913702042E-03
+   4.389819139965794E-04   9.458465314080286E-04   1.468226260999515E-02
+   8.602263382969363E-04  -5.669548449849353E-04   9.771855582045429E-03
+  -1.589798599244351E-02  -3.498726594303071E-03   1.137155999835190E-02
+  -2.142890496953625E-03   1.007685904813489E-02  -1.210666324646086E-02
+  -9.169551590072737E-03   1.164922761684276E-02  -4.343921525758515E-03
+   6.047345001452483E-03  -6.627088479005993E-03  -2.270017274075401E-02
+   1.760800750821700E-03   6.360971563834342E-03   1.472238714725486E-02
+   1.301634086483101E-02  -8.527843337686711E-04  -9.109300945938929E-03
+  -8.664592184562320E-04  -9.025171821404438E-03   4.031003174447428E-03
+  -1.422502160766346E-02   2.445257420629036E-03  -2.691459239973000E-02
+  -9.648975931502516E-03   5.498734308150881E-03   1.276811814658159E-02
+  -4.188029335120318E-03  -3.624919527056116E-03  -1.255657932252438E-02
+  -7.585208435936582E-04  -2.001861932399829E-03   1.851475393451506E-02
+   1.956112769728940E-02   4.332421820297887E-03  -4.810644491007737E-03
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>9.343037000000001E+00</cpu>
+      <wall>1.071559095382690E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.936370000000000E-01</cpu>
+      <wall>4.790380001068115E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.051100000000000E-02</cpu>
+      <wall>1.499605178833008E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.124000000000000E-03</cpu>
+      <wall>1.222848892211914E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>4.003999999999994E-03</cpu>
+      <wall>4.014968872070312E-03</wall>
+    </partial>
+    <partial label="fft" calls="130">
+      <cpu>2.900999999999954E-02</cpu>
+      <wall>4.067468643188477E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="38809">
+      <cpu>2.479757000000116E+00</cpu>
+      <wall>3.105222225189209E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>1.006600000000000E-02</cpu>
+      <wall>1.007914543151855E-02</wall>
+    </partial>
+    <partial label="v_of_rho" calls="12">
+      <cpu>5.436899999999945E-02</cpu>
+      <wall>6.335353851318359E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="13">
+      <cpu>5.427999999999855E-02</cpu>
+      <wall>6.535720825195312E-02</wall>
+    </partial>
+    <partial label="v_h" calls="12">
+      <cpu>3.713000000001188E-03</cpu>
+      <wall>3.726482391357422E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.691980000000000E-01</cpu>
+      <wall>4.472160339355469E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="336">
+      <cpu>1.526830000000068E-01</cpu>
+      <wall>1.675059795379639E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="336">
+      <cpu>1.507179999999977E-01</cpu>
+      <wall>1.656682491302490E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>4.768999999999968E-03</cpu>
+      <wall>5.857944488525391E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>4.711000000000021E-03</cpu>
+      <wall>5.795717239379883E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.485850000000000E-01</cpu>
+      <wall>4.179582595825195E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.485190000000001E-01</cpu>
+      <wall>4.178907871246338E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.483400000000000E-01</cpu>
+      <wall>4.176802635192871E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.870880000000001E-01</cpu>
+      <wall>3.551311492919922E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="707">
+      <cpu>6.019966999999997E+00</cpu>
+      <wall>7.129938364028931E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="707">
+      <cpu>6.016186999999990E+00</cpu>
+      <wall>7.126362323760986E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="707">
+      <cpu>5.979817999999996E+00</cpu>
+      <wall>7.085602521896362E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="707">
+      <cpu>4.482299999999994E+00</cpu>
+      <wall>5.510700702667236E+00</wall>
+    </partial>
+    <partial label="fftw" calls="38668">
+      <cpu>4.755865000000056E+00</cpu>
+      <wall>5.864305973052979E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="707">
+      <cpu>6.754360000000013E-01</cpu>
+      <wall>7.408099174499512E-01</wall>
+    </partial>
+    <partial label="calbec" calls="763">
+      <cpu>7.352500000000024E-01</cpu>
+      <wall>8.021829128265381E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="707">
+      <cpu>8.139250000000029E-01</cpu>
+      <wall>8.262929916381836E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.128300000000001E-02</cpu>
+      <wall>3.166604042053223E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.917100000000005E-02</cpu>
+      <wall>2.006602287292480E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="693">
+      <cpu>6.621110000000154E-01</cpu>
+      <wall>6.681895256042480E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.051100000000010E-02</cpu>
+      <wall>1.055049896240234E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>8.806214000000001E+00</cpu>
+      <wall>1.008183002471924E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="11">
+      <cpu>7.982582000000002E+00</cpu>
+      <wall>9.067229270935059E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="154">
+      <cpu>7.635001000000002E+00</cpu>
+      <wall>8.710962295532227E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="154">
+      <cpu>1.226069999999986E-01</cpu>
+      <wall>1.250836849212646E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="539">
+      <cpu>1.503020000000248E-01</cpu>
+      <wall>1.570842266082764E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="539">
+      <cpu>1.783200000000562E-02</cpu>
+      <wall>1.880931854248047E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="539">
+      <cpu>4.563100000000038E-01</cpu>
+      <wall>4.692323207855225E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="679">
+      <cpu>6.473160000000213E-01</cpu>
+      <wall>6.516563892364502E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="416">
+      <cpu>3.394299999999966E-01</cpu>
+      <wall>3.422012329101562E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="11">
+      <cpu>7.572349999999997E-01</cpu>
+      <wall>9.249200820922852E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="11">
+      <cpu>6.600000000034356E-05</cpu>
+      <wall>6.461143493652344E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="11">
+      <cpu>7.522380000000002E-01</cpu>
+      <wall>9.185533523559570E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="154">
+      <cpu>1.057000000000308E-02</cpu>
+      <wall>1.256561279296875E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="154">
+      <cpu>6.318299999999866E-02</cpu>
+      <wall>7.030010223388672E-02</wall>
+    </partial>
+    <partial label="ffts" calls="11">
+      <cpu>2.027000000000001E-03</cpu>
+      <wall>2.744436264038086E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="11">
+      <cpu>1.825000000000188E-03</cpu>
+      <wall>2.386808395385742E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="11">
+      <cpu>1.265399999999772E-02</cpu>
+      <wall>1.481151580810547E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.181750000000008E-01</cpu>
+      <wall>1.231861114501953E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.181669999999997E-01</cpu>
+      <wall>1.231789588928223E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.044909999999994E-01</cpu>
+      <wall>1.065011024475098E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>8.390000000009223E-04</cpu>
+      <wall>1.744031906127930E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>7.538999999999518E-03</cpu>
+      <wall>9.637117385864258E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.175000000000040E-03</cpu>
+      <wall>4.174947738647461E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 3:26"></closed>
+</qes:espresso>

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

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.
+=------------------------------------------------------------------------------=

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'
+/

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.
+=------------------------------------------------------------------------------=

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')

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
+

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  

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

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

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')

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
+

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  

1_data_prepare/data/disp-28/reconstruction/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

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

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

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

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

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')

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
+

1_data_prepare/data/disp-28/scf/diamond.save/data-file-schema.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 8:24">This run was terminated on:  13: 8:24   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">5.210408512464821E-02  -1.645618165888583E-02   1.515894721442878E-02</atom>
+        <atom name="C" index="2">1.703400891237794E+00   1.647288029357853E+00   1.741403919058004E+00</atom>
+        <atom name="C" index="3">1.010106083217493E+01   1.006813507177547E+01   1.351172185043526E+01</atom>
+        <atom name="C" index="4">5.004554053990209E+00   5.057087446496392E+00   1.684646296623863E+00</atom>
+        <atom name="C" index="5">3.431887894093170E+00   2.691148951631188E-02   3.368907714683483E+00</atom>
+        <atom name="C" index="6">5.101850436525077E+00   1.763976614392100E+00   5.087113067623445E+00</atom>
+        <atom name="C" index="7">6.741239983710358E+00   3.295956201750489E+00   3.309943344269333E+00</atom>
+        <atom name="C" index="8">8.408512611135933E+00   5.020935472524612E+00   5.044890069765800E+00</atom>
+        <atom name="C" index="9">3.211585283381965E-03   3.400355764640482E+00   3.366329836139322E+00</atom>
+        <atom name="C" index="10">1.712743914743766E+00   5.059144975998912E+00   4.943497083250985E+00</atom>
+        <atom name="C" index="11">3.317073938698738E+00   6.732484494696840E+00   3.301746784978066E+00</atom>
+        <atom name="C" index="12">5.089500836185561E+00   8.512597339037029E+00   5.124583589627452E+00</atom>
+        <atom name="C" index="13">3.358226080555319E+00   3.454838461237672E+00   6.749081298552493E+00</atom>
+        <atom name="C" index="14">5.036379801478028E+00   5.020714915336177E+00   8.408668798012942E+00</atom>
+        <atom name="C" index="15">6.718646639019187E+00   6.750314274836512E+00   6.749756300622056E+00</atom>
+        <atom name="C" index="16">8.425989028351710E+00   8.450587148226161E+00   8.493316205042039E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>13</n_scf_steps>
+        <scf_error>1.687345562049058E-12</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="4.76636150711855">
+      <atomic_positions>
+        <atom name="C" index="1">5.210408512464821E-02  -1.645618165888583E-02   1.515894721442878E-02</atom>
+        <atom name="C" index="2">1.703400891237794E+00   1.647288029357853E+00   1.741403919058004E+00</atom>
+        <atom name="C" index="3">1.010106083217493E+01   1.006813507177547E+01   1.351172185043526E+01</atom>
+        <atom name="C" index="4">5.004554053990209E+00   5.057087446496392E+00   1.684646296623863E+00</atom>
+        <atom name="C" index="5">3.431887894093170E+00   2.691148951631188E-02   3.368907714683483E+00</atom>
+        <atom name="C" index="6">5.101850436525077E+00   1.763976614392100E+00   5.087113067623445E+00</atom>
+        <atom name="C" index="7">6.741239983710358E+00   3.295956201750489E+00   3.309943344269333E+00</atom>
+        <atom name="C" index="8">8.408512611135933E+00   5.020935472524612E+00   5.044890069765800E+00</atom>
+        <atom name="C" index="9">3.211585283381965E-03   3.400355764640482E+00   3.366329836139322E+00</atom>
+        <atom name="C" index="10">1.712743914743766E+00   5.059144975998912E+00   4.943497083250985E+00</atom>
+        <atom name="C" index="11">3.317073938698738E+00   6.732484494696840E+00   3.301746784978066E+00</atom>
+        <atom name="C" index="12">5.089500836185561E+00   8.512597339037029E+00   5.124583589627452E+00</atom>
+        <atom name="C" index="13">3.358226080555319E+00   3.454838461237672E+00   6.749081298552493E+00</atom>
+        <atom name="C" index="14">5.036379801478028E+00   5.020714915336177E+00   8.408668798012942E+00</atom>
+        <atom name="C" index="15">6.718646639019187E+00   6.750314274836512E+00   6.749756300622056E+00</atom>
+        <atom name="C" index="16">8.425989028351710E+00   8.450587148226161E+00   8.493316205042039E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.625208632580410E+01</etot>
+      <eband>1.028827974861557E+01</eband>
+      <ehart>7.768053859067948E+00</ehart>
+      <vtxc>-3.815885129020199E+01</vtxc>
+      <etxc>-3.471556346504241E+01</etxc>
+      <ewald>-1.022155999559864E+02</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>32</nbnd>
+      <nelec>6.400000000000000E+01</nelec>
+      <num_of_atomic_wfc>64</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>4.996452990780148E-01</fermi_energy>
+      <highestOccupiedLevel>4.996452990780148E-01</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="7.407407407407407E-002">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
+        <npw>4909</npw>
+        <eigenvalues size="32">
+  -2.996423187334334E-01  -9.480132044301641E-02  -8.987610381746898E-02
+  -8.666340245234110E-02  -8.123712823871092E-02
+  -7.217755348971561E-03  -4.422619613479402E-03  -3.547468446050223E-03
+   2.871158485711745E-03   1.367955823131482E-02
+   1.562565901383576E-02   2.402838639795617E-02   2.457566281695937E-02
+   2.644624518380990E-02   3.217744300524741E-02
+   2.536852924377808E-01   2.554446609533020E-01   2.564463188983591E-01
+   2.593013865507395E-01   2.609452097006232E-01
+   2.653050566322047E-01   3.718760612835707E-01   3.781225806374612E-01
+   3.835697915568720E-01   3.871312062233465E-01
+   3.908973898004998E-01   3.920912921936824E-01   3.964064279047106E-01
+   4.026514794907072E-01   4.867893026609798E-01
+   4.917764801056308E-01   4.996452990780148E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.716651717241237E-01  -1.889421552718073E-01  -9.468873191821123E-02
+  -8.891366157053318E-02  -8.373381121170714E-02
+  -6.110575311653062E-02  -5.607073728262686E-02  -5.023033325260159E-02
+   4.306890198337378E-02   4.701892454658799E-02
+   5.421053061931144E-02   1.090821072070029E-01   1.132836931167298E-01
+   1.213760618644651E-01   1.469112195988492E-01
+   2.048954239827127E-01   2.100495850387970E-01   2.139303993129865E-01
+   2.786844378488067E-01   2.809925877667108E-01
+   2.858579023852412E-01   3.036599432479915E-01   3.083293071874155E-01
+   3.131718179485461E-01   3.410257052386630E-01
+   3.426149419183635E-01   3.500761893969339E-01   3.559598751767783E-01
+   4.017358520912625E-01   4.082603514004625E-01
+   4.517091704743724E-01   4.617383190517532E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.622523211743802E-01  -1.535909410475476E-01  -1.348031440983143E-01
+  -1.287188706548319E-01  -1.279273525156270E-01
+  -1.160919879773881E-01   3.665387424825738E-02   3.978274976538627E-02
+   4.091979206843775E-02   4.455489613075252E-02
+   9.574674426671304E-02   1.014462717778162E-01   1.029991844970681E-01
+   1.135743978076318E-01   1.992520997128800E-01
+   2.011155259105873E-01   2.037778044623940E-01   2.058992277947577E-01
+   2.278200429324267E-01   2.718100500297361E-01
+   2.790004504263854E-01   2.833591290138237E-01   2.899587777235246E-01
+   2.953634064322452E-01   3.002788331594020E-01
+   3.742089206222650E-01   3.805599421358265E-01   3.823967824022018E-01
+   3.879603775510971E-01   3.974431847679731E-01
+   4.003998276135707E-01   4.151029687953089E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.387778780781446E-17  -2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.259627437989101E-01  -1.987605116146435E-01  -1.963016879449187E-01
+  -1.187903522733048E-01  -1.158446576394363E-01
+  -2.801527372351375E-02  -2.211163022212426E-02  -1.957588083934150E-02
+   5.684838298360798E-02   6.155668902331805E-02
+   8.821041980632136E-02   1.435314118957949E-01   1.684245987206960E-01
+   1.739194644279443E-01   1.993493327460307E-01
+   2.035807103114710E-01   2.205353855849916E-01   2.223476604816032E-01
+   2.240861796277386E-01   2.278388365232949E-01
+   2.689322897055199E-01   2.737705547534548E-01   2.831009691163963E-01
+   3.080671130884343E-01   3.133219425570067E-01
+   3.196603513648620E-01   3.204106155024358E-01   3.499496821258550E-01
+   3.536811242847501E-01   3.651591793343351E-01
+   3.686972449309195E-01   4.435660294524557E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01  -1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.715894369768775E-01  -1.892678326095915E-01  -9.211792304694313E-02
+  -8.920049580350034E-02  -8.539801761900916E-02
+  -5.937149376072234E-02  -5.524065173049917E-02  -5.313598329270265E-02
+   4.572702386406453E-02   4.699184510866104E-02
+   5.064364585545304E-02   1.106461742419778E-01   1.131987348429664E-01
+   1.166158393029903E-01   1.482851971927988E-01
+   2.069511719247406E-01   2.108191404435343E-01   2.168790453616184E-01
+   2.783051946044319E-01   2.805576223606873E-01
+   2.844328581593583E-01   3.022184647721730E-01   3.099718806807906E-01
+   3.182059477193976E-01   3.387048735736585E-01
+   3.417915392277555E-01   3.467328760444037E-01   3.591658276396719E-01
+   4.042535030668107E-01   4.075823072310075E-01
+   4.508155414388634E-01   4.555128362051104E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01   1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.716400052893381E-01  -1.889316705185088E-01  -9.679655398274083E-02
+  -8.743625812209201E-02  -8.280519217125301E-02
+  -6.481235513007348E-02  -5.431911108979763E-02  -4.955967931111446E-02
+   4.386664147471014E-02   4.782442382008341E-02
+   5.628589574257793E-02   1.072877295433771E-01   1.167157486812449E-01
+   1.237992074342692E-01   1.449807156405419E-01
+   2.005663416773826E-01   2.074990832445301E-01   2.124323989740038E-01
+   2.805522777993773E-01   2.841627758276648E-01
+   2.852606037662787E-01   2.950526220614254E-01   3.059731470188245E-01
+   3.133060843219467E-01   3.442567193359731E-01
+   3.461041549299861E-01   3.481247630856299E-01   3.555425628352333E-01
+   4.033990927334165E-01   4.116296193912891E-01
+   4.541205182032469E-01   4.598757521894997E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01  -1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.715602995139327E-01  -1.893210601164871E-01  -9.483200019950834E-02
+  -8.991692845223274E-02  -8.239301517392938E-02
+  -6.084308307401692E-02  -5.655896024030860E-02  -5.017831226556661E-02
+   4.368497913856885E-02   4.836853656766288E-02
+   5.402464529227584E-02   1.102448254899310E-01   1.138224724011054E-01
+   1.209179129778715E-01   1.461538009356114E-01
+   2.033922756653893E-01   2.089885041679781E-01   2.121469757780300E-01
+   2.792469239250628E-01   2.820365689377944E-01
+   2.884829591456550E-01   2.989236770430530E-01   3.055690996734683E-01
+   3.127804454063114E-01   3.402687181785493E-01
+   3.438634046359964E-01   3.489821352450175E-01   3.593984138869311E-01
+   4.037561140477109E-01   4.111496253976609E-01
+   4.518050102792457E-01   4.599701063974714E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.623028764637252E-01  -1.537685415605823E-01  -1.356122785613643E-01
+  -1.290290242885286E-01  -1.224882357872107E-01
+  -1.199597160553204E-01   3.189951999556183E-02   3.762539369175802E-02
+   4.327725482085938E-02   4.823588910241404E-02
+   9.464212801716505E-02   1.009344352562866E-01   1.067617962085965E-01
+   1.116793477703057E-01   1.984525487279522E-01
+   2.003434107061667E-01   2.058640694265164E-01   2.081765758350209E-01
+   2.272011033265381E-01   2.718819431723181E-01
+   2.802532180816988E-01   2.841665494951463E-01   2.890435216007817E-01
+   2.953103974574929E-01   2.977915325471786E-01
+   3.712995097819103E-01   3.767376897815424E-01   3.856165025694073E-01
+   3.892529843530538E-01   3.979284921071942E-01
+   4.020928184907931E-01   4.142331063741126E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   0.000000000000000E+00   2.357022607910317E-01
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.623384481916093E-01  -1.532129447358441E-01  -1.332936810714154E-01
+  -1.310477739303115E-01  -1.247861186558024E-01
+  -1.187846493608202E-01   3.418837637280678E-02   3.605164401570674E-02
+   4.490166177879083E-02   4.674625887586616E-02
+   9.743614195981964E-02   9.959963952109696E-02   1.046790386152985E-01
+   1.112624661133838E-01   2.000849599956356E-01
+   2.006537312956176E-01   2.054771962899115E-01   2.062589782170884E-01
+   2.275752441927351E-01   2.759269943139500E-01
+   2.777048188689080E-01   2.842355291500779E-01   2.882169990825505E-01
+   2.933912231897317E-01   2.993128944233920E-01
+   3.682281147604998E-01   3.824873050198023E-01   3.866109557300660E-01
+   3.890832419140577E-01   3.973692660292523E-01
+   4.017829201510766E-01   4.114384081959492E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.260232414811646E-01  -1.985782575021202E-01  -1.963323635631463E-01
+  -1.195038436713944E-01  -1.151734470599550E-01
+  -3.007745626299417E-02  -2.204641936950461E-02  -1.755710133902247E-02
+   5.833366457898177E-02   6.028905451729903E-02
+   8.724572028238897E-02   1.450385367293231E-01   1.678792590608059E-01
+   1.738897216882279E-01   2.005101977797899E-01
+   2.026804317030045E-01   2.168776399741866E-01   2.191861132994144E-01
+   2.274758409802916E-01   2.314881628056941E-01
+   2.688071114691277E-01   2.724485380694063E-01   2.857408952584477E-01
+   3.048534622763320E-01   3.130170803263302E-01
+   3.189544081098270E-01   3.247082679022928E-01   3.488540806282674E-01
+   3.527318759421737E-01   3.636017639528601E-01
+   3.712448208690748E-01   4.414348729963693E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.255804069371549E-01  -2.013836539231783E-01  -1.942144017312477E-01
+  -1.183942085129131E-01  -1.153522872478480E-01
+  -3.066975977276742E-02  -2.289869444158530E-02  -1.708586485068406E-02
+   5.629099646535064E-02   6.078100565177101E-02
+   8.910441642603620E-02   1.450217728954585E-01   1.669513807618077E-01
+   1.721704054574300E-01   1.996653420482039E-01
+   2.065062325720745E-01   2.160298844594372E-01   2.222281321653495E-01
+   2.251404825073628E-01   2.317629649025394E-01
+   2.684499269321159E-01   2.731996306804726E-01   2.858805944189187E-01
+   3.090169238031013E-01   3.129822506075758E-01
+   3.182245755051256E-01   3.235242688421568E-01   3.422645682961792E-01
+   3.560508010302076E-01   3.649222529675106E-01
+   3.713330064797552E-01   4.397962437434816E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.262390015910687E-01  -2.015553190506082E-01  -1.924796974922004E-01
+  -1.231656445550054E-01  -1.120984857259780E-01
+  -2.722525096597321E-02  -2.517394431317268E-02  -1.841804026366659E-02
+   5.788532309966118E-02   6.308611431627553E-02
+   8.710396700600798E-02   1.442408158051816E-01   1.647465309829977E-01
+   1.793159700831356E-01   1.960247371707436E-01
+   2.033694043271291E-01   2.190931722047312E-01   2.221547564154987E-01
+   2.255671662535985E-01   2.294595523411897E-01
+   2.701276886728899E-01   2.762080289135106E-01   2.811538158809329E-01
+   3.048974750756887E-01   3.100562892483465E-01
+   3.196851613982687E-01   3.233002643917130E-01   3.458499118492674E-01
+   3.548878250106409E-01   3.642302710396479E-01
+   3.719342921329896E-01   4.449992458270898E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.261082911392000E-01  -2.016193616100116E-01  -1.928273124698347E-01
+  -1.179610855330420E-01  -1.169041600073576E-01
+  -2.830162007137314E-02  -2.195421697674601E-02  -1.967196805868844E-02
+   5.676882823355783E-02   5.887288506164917E-02
+   8.949823530147916E-02   1.457045308741111E-01   1.681271137806266E-01
+   1.683237180349044E-01   2.021024046308847E-01
+   2.028492207476169E-01   2.195024624365104E-01   2.237726199611834E-01
+   2.274574849964454E-01   2.310028137774064E-01
+   2.697734169232521E-01   2.713608466456432E-01   2.846766550174967E-01
+   3.103131518679263E-01   3.134155426248367E-01
+   3.177720428968595E-01   3.235859155787361E-01   3.402556406709749E-01
+   3.564867085857210E-01   3.667900656124733E-01
+   3.702953802083303E-01   4.380294496260057E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.257381584743978E-01  -2.022702751230018E-01  -1.926870991364639E-01
+  -1.220518547212659E-01  -1.125381476646784E-01
+  -3.048939542568742E-02  -2.468520701006054E-02  -1.610692891626712E-02
+   5.881126239472561E-02   6.374799237973025E-02
+   8.664896442575180E-02   1.443121237639817E-01   1.668508529137092E-01
+   1.791040978884775E-01   1.928810104991688E-01
+   2.043097684939041E-01   2.167609911449698E-01   2.203904795142744E-01
+   2.265131917085149E-01   2.314373048885159E-01
+   2.701068986658284E-01   2.732621634606960E-01   2.807166549388148E-01
+   3.035287283488345E-01   3.117196989390967E-01
+   3.215255706157358E-01   3.240653477048188E-01   3.477992409051638E-01
+   3.553153963186625E-01   3.644167867341330E-01
+   3.693910114357473E-01   4.460313208415982E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+  -1.988461333403485E-02   8.476186251425993E-03  -7.988376647938715E-03
+  -7.759264907679160E-04   4.601587590095730E-03  -1.590147478788757E-02
+  -6.768550355722010E-03   2.252238515782279E-02  -7.134827645400436E-03
+   2.306774092331352E-02  -5.175494434428403E-03  -1.340598429827720E-02
+  -1.937154118006826E-02  -1.558070833216843E-02   2.227624829068882E-02
+  -1.070695867157343E-02  -3.533605144951602E-02  -2.618240532214352E-03
+  -8.074560219876840E-03   4.931852191757943E-02   3.831294765136128E-02
+   9.383064943671769E-03   1.397517615667852E-02   2.050850130970445E-03
+  -2.187420474606581E-03  -1.893517120663114E-02  -3.118957448950752E-04
+  -1.361623691293888E-02   1.146085316699596E-02   4.468654752324359E-02
+   3.595493207008315E-02   1.701144653935519E-02   2.928242454714456E-02
+  -1.388054389580616E-02  -3.683911278330939E-02  -2.575956614901754E-02
+   4.671970676911112E-03  -3.163332852919233E-02  -1.352043147097839E-02
+   1.123485434651636E-02   3.447265558376168E-02   8.501099677422904E-03
+   1.322686291459850E-02  -4.714683540992105E-03  -6.877822129198250E-03
+  -2.273074339699476E-03  -1.362426208747745E-02  -5.159149841502408E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.096549500000000E+01</cpu>
+      <wall>1.250110292434692E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>4.116010000000000E-01</cpu>
+      <wall>4.880430698394775E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>8.150999999999999E-03</cpu>
+      <wall>1.238393783569336E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.224000000000003E-03</cpu>
+      <wall>1.336097717285156E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>2.847000000000002E-03</cpu>
+      <wall>3.727912902832031E-03</wall>
+    </partial>
+    <partial label="fft" calls="150">
+      <cpu>3.370999999999214E-02</cpu>
+      <wall>4.281926155090332E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="44697">
+      <cpu>2.835839999999987E+00</cpu>
+      <wall>3.539522409439087E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>7.275999999999998E-03</cpu>
+      <wall>1.033377647399902E-02</wall>
+    </partial>
+    <partial label="v_of_rho" calls="14">
+      <cpu>6.819099999999878E-02</cpu>
+      <wall>7.550764083862305E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="15">
+      <cpu>6.884600000000241E-02</cpu>
+      <wall>7.682490348815918E-02</wall>
+    </partial>
+    <partial label="v_h" calls="14">
+      <cpu>4.100999999998578E-03</cpu>
+      <wall>4.448652267456055E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.893000000000000E-01</cpu>
+      <wall>4.584360122680664E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="392">
+      <cpu>1.826679999999996E-01</cpu>
+      <wall>1.979548931121826E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="392">
+      <cpu>1.803150000000109E-01</cpu>
+      <wall>1.958143711090088E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>4.039999999999877E-03</cpu>
+      <wall>6.709575653076172E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>3.980000000000039E-03</cpu>
+      <wall>6.624460220336914E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.675299999999999E-01</cpu>
+      <wall>4.279050827026367E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.674590000000001E-01</cpu>
+      <wall>4.278292655944824E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.672590000000000E-01</cpu>
+      <wall>4.275975227355957E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>3.064660000000000E-01</cpu>
+      <wall>3.664026260375977E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="789">
+      <cpu>7.104419999999995E+00</cpu>
+      <wall>8.356530189514160E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="789">
+      <cpu>7.100039999999988E+00</cpu>
+      <wall>8.352256059646606E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="789">
+      <cpu>7.056256999999973E+00</cpu>
+      <wall>8.303717613220215E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="789">
+      <cpu>5.371478000000010E+00</cpu>
+      <wall>6.544335126876831E+00</wall>
+    </partial>
+    <partial label="fftw" calls="44534">
+      <cpu>5.738245000000116E+00</cpu>
+      <wall>7.003467559814453E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="789">
+      <cpu>7.451129999999786E-01</cpu>
+      <wall>8.104743957519531E-01</wall>
+    </partial>
+    <partial label="calbec" calls="845">
+      <cpu>8.017849999999829E-01</cpu>
+      <wall>8.699791431427002E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="789">
+      <cpu>9.298279999999757E-01</cpu>
+      <wall>9.397287368774414E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.797799999999995E-02</cpu>
+      <wall>2.816009521484375E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>2.201500000000001E-02</cpu>
+      <wall>2.209496498107910E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="775">
+      <cpu>7.829430000000048E-01</cpu>
+      <wall>7.910554409027100E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.045800000000008E-02</cpu>
+      <wall>1.058149337768555E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>1.040951300000000E+01</cpu>
+      <wall>1.185483312606812E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="13">
+      <cpu>9.372689000000003E+00</cpu>
+      <wall>1.060578083992004E+01</wall>
+    </partial>
+    <partial label="cegterg" calls="182">
+      <cpu>8.950844999999999E+00</cpu>
+      <wall>1.017674660682678E+01</wall>
+    </partial>
+    <partial label="cegterg:init" calls="182">
+      <cpu>1.247190000000060E-01</cpu>
+      <wall>1.306755542755127E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="593">
+      <cpu>1.687910000000219E-01</cpu>
+      <wall>1.758854389190674E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="593">
+      <cpu>2.190200000000075E-02</cpu>
+      <wall>2.282619476318359E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="593">
+      <cpu>4.960330000000006E-01</cpu>
+      <wall>5.047147274017334E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="761">
+      <cpu>7.660829999999859E-01</cpu>
+      <wall>7.730901241302490E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="483">
+      <cpu>4.024809999999963E-01</cpu>
+      <wall>4.048314094543457E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="13">
+      <cpu>9.477789999999988E-01</cpu>
+      <wall>1.141826152801514E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="13">
+      <cpu>7.399999999968543E-05</cpu>
+      <wall>7.009506225585938E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="13">
+      <cpu>9.407489999999967E-01</cpu>
+      <wall>1.134332656860352E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="182">
+      <cpu>1.217300000000421E-02</cpu>
+      <wall>1.474142074584961E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="182">
+      <cpu>7.611099999999738E-02</cpu>
+      <wall>8.469986915588379E-02</wall>
+    </partial>
+    <partial label="ffts" calls="13">
+      <cpu>3.111000000000530E-03</cpu>
+      <wall>3.360033035278320E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="13">
+      <cpu>2.502999999999034E-03</cpu>
+      <wall>2.682209014892578E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="13">
+      <cpu>1.880399999999938E-02</cpu>
+      <wall>1.881289482116699E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.171290000000003E-01</cpu>
+      <wall>1.241760253906250E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.171220000000002E-01</cpu>
+      <wall>1.241691112518311E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.009630000000001E-01</cpu>
+      <wall>1.069958209991455E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.853999999999800E-03</cpu>
+      <wall>1.856088638305664E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.827999999999392E-03</cpu>
+      <wall>9.833097457885742E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.322999999999411E-03</cpu>
+      <wall>4.332065582275391E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 8:24"></closed>
+</qes:espresso>

1_data_prepare/data/disp-28/scf/diamond.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 8:24">This run was terminated on:  13: 8:24   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">5.210408512464821E-02  -1.645618165888583E-02   1.515894721442878E-02</atom>
+        <atom name="C" index="2">1.703400891237794E+00   1.647288029357853E+00   1.741403919058004E+00</atom>
+        <atom name="C" index="3">1.010106083217493E+01   1.006813507177547E+01   1.351172185043526E+01</atom>
+        <atom name="C" index="4">5.004554053990209E+00   5.057087446496392E+00   1.684646296623863E+00</atom>
+        <atom name="C" index="5">3.431887894093170E+00   2.691148951631188E-02   3.368907714683483E+00</atom>
+        <atom name="C" index="6">5.101850436525077E+00   1.763976614392100E+00   5.087113067623445E+00</atom>
+        <atom name="C" index="7">6.741239983710358E+00   3.295956201750489E+00   3.309943344269333E+00</atom>
+        <atom name="C" index="8">8.408512611135933E+00   5.020935472524612E+00   5.044890069765800E+00</atom>
+        <atom name="C" index="9">3.211585283381965E-03   3.400355764640482E+00   3.366329836139322E+00</atom>
+        <atom name="C" index="10">1.712743914743766E+00   5.059144975998912E+00   4.943497083250985E+00</atom>
+        <atom name="C" index="11">3.317073938698738E+00   6.732484494696840E+00   3.301746784978066E+00</atom>
+        <atom name="C" index="12">5.089500836185561E+00   8.512597339037029E+00   5.124583589627452E+00</atom>
+        <atom name="C" index="13">3.358226080555319E+00   3.454838461237672E+00   6.749081298552493E+00</atom>
+        <atom name="C" index="14">5.036379801478028E+00   5.020714915336177E+00   8.408668798012942E+00</atom>
+        <atom name="C" index="15">6.718646639019187E+00   6.750314274836512E+00   6.749756300622056E+00</atom>
+        <atom name="C" index="16">8.425989028351710E+00   8.450587148226161E+00   8.493316205042039E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>13</n_scf_steps>
+        <scf_error>1.687345562049058E-12</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="4.76636150711855">
+      <atomic_positions>
+        <atom name="C" index="1">5.210408512464821E-02  -1.645618165888583E-02   1.515894721442878E-02</atom>
+        <atom name="C" index="2">1.703400891237794E+00   1.647288029357853E+00   1.741403919058004E+00</atom>
+        <atom name="C" index="3">1.010106083217493E+01   1.006813507177547E+01   1.351172185043526E+01</atom>
+        <atom name="C" index="4">5.004554053990209E+00   5.057087446496392E+00   1.684646296623863E+00</atom>
+        <atom name="C" index="5">3.431887894093170E+00   2.691148951631188E-02   3.368907714683483E+00</atom>
+        <atom name="C" index="6">5.101850436525077E+00   1.763976614392100E+00   5.087113067623445E+00</atom>
+        <atom name="C" index="7">6.741239983710358E+00   3.295956201750489E+00   3.309943344269333E+00</atom>
+        <atom name="C" index="8">8.408512611135933E+00   5.020935472524612E+00   5.044890069765800E+00</atom>
+        <atom name="C" index="9">3.211585283381965E-03   3.400355764640482E+00   3.366329836139322E+00</atom>
+        <atom name="C" index="10">1.712743914743766E+00   5.059144975998912E+00   4.943497083250985E+00</atom>
+        <atom name="C" index="11">3.317073938698738E+00   6.732484494696840E+00   3.301746784978066E+00</atom>
+        <atom name="C" index="12">5.089500836185561E+00   8.512597339037029E+00   5.124583589627452E+00</atom>
+        <atom name="C" index="13">3.358226080555319E+00   3.454838461237672E+00   6.749081298552493E+00</atom>
+        <atom name="C" index="14">5.036379801478028E+00   5.020714915336177E+00   8.408668798012942E+00</atom>
+        <atom name="C" index="15">6.718646639019187E+00   6.750314274836512E+00   6.749756300622056E+00</atom>
+        <atom name="C" index="16">8.425989028351710E+00   8.450587148226161E+00   8.493316205042039E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.625208632580410E+01</etot>
+      <eband>1.028827974861557E+01</eband>
+      <ehart>7.768053859067948E+00</ehart>
+      <vtxc>-3.815885129020199E+01</vtxc>
+      <etxc>-3.471556346504241E+01</etxc>
+      <ewald>-1.022155999559864E+02</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>32</nbnd>
+      <nelec>6.400000000000000E+01</nelec>
+      <num_of_atomic_wfc>64</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>4.996452990780148E-01</fermi_energy>
+      <highestOccupiedLevel>4.996452990780148E-01</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="7.407407407407407E-002">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
+        <npw>4909</npw>
+        <eigenvalues size="32">
+  -2.996423187334334E-01  -9.480132044301641E-02  -8.987610381746898E-02
+  -8.666340245234110E-02  -8.123712823871092E-02
+  -7.217755348971561E-03  -4.422619613479402E-03  -3.547468446050223E-03
+   2.871158485711745E-03   1.367955823131482E-02
+   1.562565901383576E-02   2.402838639795617E-02   2.457566281695937E-02
+   2.644624518380990E-02   3.217744300524741E-02
+   2.536852924377808E-01   2.554446609533020E-01   2.564463188983591E-01
+   2.593013865507395E-01   2.609452097006232E-01
+   2.653050566322047E-01   3.718760612835707E-01   3.781225806374612E-01
+   3.835697915568720E-01   3.871312062233465E-01
+   3.908973898004998E-01   3.920912921936824E-01   3.964064279047106E-01
+   4.026514794907072E-01   4.867893026609798E-01
+   4.917764801056308E-01   4.996452990780148E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.716651717241237E-01  -1.889421552718073E-01  -9.468873191821123E-02
+  -8.891366157053318E-02  -8.373381121170714E-02
+  -6.110575311653062E-02  -5.607073728262686E-02  -5.023033325260159E-02
+   4.306890198337378E-02   4.701892454658799E-02
+   5.421053061931144E-02   1.090821072070029E-01   1.132836931167298E-01
+   1.213760618644651E-01   1.469112195988492E-01
+   2.048954239827127E-01   2.100495850387970E-01   2.139303993129865E-01
+   2.786844378488067E-01   2.809925877667108E-01
+   2.858579023852412E-01   3.036599432479915E-01   3.083293071874155E-01
+   3.131718179485461E-01   3.410257052386630E-01
+   3.426149419183635E-01   3.500761893969339E-01   3.559598751767783E-01
+   4.017358520912625E-01   4.082603514004625E-01
+   4.517091704743724E-01   4.617383190517532E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.622523211743802E-01  -1.535909410475476E-01  -1.348031440983143E-01
+  -1.287188706548319E-01  -1.279273525156270E-01
+  -1.160919879773881E-01   3.665387424825738E-02   3.978274976538627E-02
+   4.091979206843775E-02   4.455489613075252E-02
+   9.574674426671304E-02   1.014462717778162E-01   1.029991844970681E-01
+   1.135743978076318E-01   1.992520997128800E-01
+   2.011155259105873E-01   2.037778044623940E-01   2.058992277947577E-01
+   2.278200429324267E-01   2.718100500297361E-01
+   2.790004504263854E-01   2.833591290138237E-01   2.899587777235246E-01
+   2.953634064322452E-01   3.002788331594020E-01
+   3.742089206222650E-01   3.805599421358265E-01   3.823967824022018E-01
+   3.879603775510971E-01   3.974431847679731E-01
+   4.003998276135707E-01   4.151029687953089E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.387778780781446E-17  -2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.259627437989101E-01  -1.987605116146435E-01  -1.963016879449187E-01
+  -1.187903522733048E-01  -1.158446576394363E-01
+  -2.801527372351375E-02  -2.211163022212426E-02  -1.957588083934150E-02
+   5.684838298360798E-02   6.155668902331805E-02
+   8.821041980632136E-02   1.435314118957949E-01   1.684245987206960E-01
+   1.739194644279443E-01   1.993493327460307E-01
+   2.035807103114710E-01   2.205353855849916E-01   2.223476604816032E-01
+   2.240861796277386E-01   2.278388365232949E-01
+   2.689322897055199E-01   2.737705547534548E-01   2.831009691163963E-01
+   3.080671130884343E-01   3.133219425570067E-01
+   3.196603513648620E-01   3.204106155024358E-01   3.499496821258550E-01
+   3.536811242847501E-01   3.651591793343351E-01
+   3.686972449309195E-01   4.435660294524557E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01  -1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.715894369768775E-01  -1.892678326095915E-01  -9.211792304694313E-02
+  -8.920049580350034E-02  -8.539801761900916E-02
+  -5.937149376072234E-02  -5.524065173049917E-02  -5.313598329270265E-02
+   4.572702386406453E-02   4.699184510866104E-02
+   5.064364585545304E-02   1.106461742419778E-01   1.131987348429664E-01
+   1.166158393029903E-01   1.482851971927988E-01
+   2.069511719247406E-01   2.108191404435343E-01   2.168790453616184E-01
+   2.783051946044319E-01   2.805576223606873E-01
+   2.844328581593583E-01   3.022184647721730E-01   3.099718806807906E-01
+   3.182059477193976E-01   3.387048735736585E-01
+   3.417915392277555E-01   3.467328760444037E-01   3.591658276396719E-01
+   4.042535030668107E-01   4.075823072310075E-01
+   4.508155414388634E-01   4.555128362051104E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01   1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.716400052893381E-01  -1.889316705185088E-01  -9.679655398274083E-02
+  -8.743625812209201E-02  -8.280519217125301E-02
+  -6.481235513007348E-02  -5.431911108979763E-02  -4.955967931111446E-02
+   4.386664147471014E-02   4.782442382008341E-02
+   5.628589574257793E-02   1.072877295433771E-01   1.167157486812449E-01
+   1.237992074342692E-01   1.449807156405419E-01
+   2.005663416773826E-01   2.074990832445301E-01   2.124323989740038E-01
+   2.805522777993773E-01   2.841627758276648E-01
+   2.852606037662787E-01   2.950526220614254E-01   3.059731470188245E-01
+   3.133060843219467E-01   3.442567193359731E-01
+   3.461041549299861E-01   3.481247630856299E-01   3.555425628352333E-01
+   4.033990927334165E-01   4.116296193912891E-01
+   4.541205182032469E-01   4.598757521894997E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01  -1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.715602995139327E-01  -1.893210601164871E-01  -9.483200019950834E-02
+  -8.991692845223274E-02  -8.239301517392938E-02
+  -6.084308307401692E-02  -5.655896024030860E-02  -5.017831226556661E-02
+   4.368497913856885E-02   4.836853656766288E-02
+   5.402464529227584E-02   1.102448254899310E-01   1.138224724011054E-01
+   1.209179129778715E-01   1.461538009356114E-01
+   2.033922756653893E-01   2.089885041679781E-01   2.121469757780300E-01
+   2.792469239250628E-01   2.820365689377944E-01
+   2.884829591456550E-01   2.989236770430530E-01   3.055690996734683E-01
+   3.127804454063114E-01   3.402687181785493E-01
+   3.438634046359964E-01   3.489821352450175E-01   3.593984138869311E-01
+   4.037561140477109E-01   4.111496253976609E-01
+   4.518050102792457E-01   4.599701063974714E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.623028764637252E-01  -1.537685415605823E-01  -1.356122785613643E-01
+  -1.290290242885286E-01  -1.224882357872107E-01
+  -1.199597160553204E-01   3.189951999556183E-02   3.762539369175802E-02
+   4.327725482085938E-02   4.823588910241404E-02
+   9.464212801716505E-02   1.009344352562866E-01   1.067617962085965E-01
+   1.116793477703057E-01   1.984525487279522E-01
+   2.003434107061667E-01   2.058640694265164E-01   2.081765758350209E-01
+   2.272011033265381E-01   2.718819431723181E-01
+   2.802532180816988E-01   2.841665494951463E-01   2.890435216007817E-01
+   2.953103974574929E-01   2.977915325471786E-01
+   3.712995097819103E-01   3.767376897815424E-01   3.856165025694073E-01
+   3.892529843530538E-01   3.979284921071942E-01
+   4.020928184907931E-01   4.142331063741126E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   0.000000000000000E+00   2.357022607910317E-01
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.623384481916093E-01  -1.532129447358441E-01  -1.332936810714154E-01
+  -1.310477739303115E-01  -1.247861186558024E-01
+  -1.187846493608202E-01   3.418837637280678E-02   3.605164401570674E-02
+   4.490166177879083E-02   4.674625887586616E-02
+   9.743614195981964E-02   9.959963952109696E-02   1.046790386152985E-01
+   1.112624661133838E-01   2.000849599956356E-01
+   2.006537312956176E-01   2.054771962899115E-01   2.062589782170884E-01
+   2.275752441927351E-01   2.759269943139500E-01
+   2.777048188689080E-01   2.842355291500779E-01   2.882169990825505E-01
+   2.933912231897317E-01   2.993128944233920E-01
+   3.682281147604998E-01   3.824873050198023E-01   3.866109557300660E-01
+   3.890832419140577E-01   3.973692660292523E-01
+   4.017829201510766E-01   4.114384081959492E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.260232414811646E-01  -1.985782575021202E-01  -1.963323635631463E-01
+  -1.195038436713944E-01  -1.151734470599550E-01
+  -3.007745626299417E-02  -2.204641936950461E-02  -1.755710133902247E-02
+   5.833366457898177E-02   6.028905451729903E-02
+   8.724572028238897E-02   1.450385367293231E-01   1.678792590608059E-01
+   1.738897216882279E-01   2.005101977797899E-01
+   2.026804317030045E-01   2.168776399741866E-01   2.191861132994144E-01
+   2.274758409802916E-01   2.314881628056941E-01
+   2.688071114691277E-01   2.724485380694063E-01   2.857408952584477E-01
+   3.048534622763320E-01   3.130170803263302E-01
+   3.189544081098270E-01   3.247082679022928E-01   3.488540806282674E-01
+   3.527318759421737E-01   3.636017639528601E-01
+   3.712448208690748E-01   4.414348729963693E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.255804069371549E-01  -2.013836539231783E-01  -1.942144017312477E-01
+  -1.183942085129131E-01  -1.153522872478480E-01
+  -3.066975977276742E-02  -2.289869444158530E-02  -1.708586485068406E-02
+   5.629099646535064E-02   6.078100565177101E-02
+   8.910441642603620E-02   1.450217728954585E-01   1.669513807618077E-01
+   1.721704054574300E-01   1.996653420482039E-01
+   2.065062325720745E-01   2.160298844594372E-01   2.222281321653495E-01
+   2.251404825073628E-01   2.317629649025394E-01
+   2.684499269321159E-01   2.731996306804726E-01   2.858805944189187E-01
+   3.090169238031013E-01   3.129822506075758E-01
+   3.182245755051256E-01   3.235242688421568E-01   3.422645682961792E-01
+   3.560508010302076E-01   3.649222529675106E-01
+   3.713330064797552E-01   4.397962437434816E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.262390015910687E-01  -2.015553190506082E-01  -1.924796974922004E-01
+  -1.231656445550054E-01  -1.120984857259780E-01
+  -2.722525096597321E-02  -2.517394431317268E-02  -1.841804026366659E-02
+   5.788532309966118E-02   6.308611431627553E-02
+   8.710396700600798E-02   1.442408158051816E-01   1.647465309829977E-01
+   1.793159700831356E-01   1.960247371707436E-01
+   2.033694043271291E-01   2.190931722047312E-01   2.221547564154987E-01
+   2.255671662535985E-01   2.294595523411897E-01
+   2.701276886728899E-01   2.762080289135106E-01   2.811538158809329E-01
+   3.048974750756887E-01   3.100562892483465E-01
+   3.196851613982687E-01   3.233002643917130E-01   3.458499118492674E-01
+   3.548878250106409E-01   3.642302710396479E-01
+   3.719342921329896E-01   4.449992458270898E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.261082911392000E-01  -2.016193616100116E-01  -1.928273124698347E-01
+  -1.179610855330420E-01  -1.169041600073576E-01
+  -2.830162007137314E-02  -2.195421697674601E-02  -1.967196805868844E-02
+   5.676882823355783E-02   5.887288506164917E-02
+   8.949823530147916E-02   1.457045308741111E-01   1.681271137806266E-01
+   1.683237180349044E-01   2.021024046308847E-01
+   2.028492207476169E-01   2.195024624365104E-01   2.237726199611834E-01
+   2.274574849964454E-01   2.310028137774064E-01
+   2.697734169232521E-01   2.713608466456432E-01   2.846766550174967E-01
+   3.103131518679263E-01   3.134155426248367E-01
+   3.177720428968595E-01   3.235859155787361E-01   3.402556406709749E-01
+   3.564867085857210E-01   3.667900656124733E-01
+   3.702953802083303E-01   4.380294496260057E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.257381584743978E-01  -2.022702751230018E-01  -1.926870991364639E-01
+  -1.220518547212659E-01  -1.125381476646784E-01
+  -3.048939542568742E-02  -2.468520701006054E-02  -1.610692891626712E-02
+   5.881126239472561E-02   6.374799237973025E-02
+   8.664896442575180E-02   1.443121237639817E-01   1.668508529137092E-01
+   1.791040978884775E-01   1.928810104991688E-01
+   2.043097684939041E-01   2.167609911449698E-01   2.203904795142744E-01
+   2.265131917085149E-01   2.314373048885159E-01
+   2.701068986658284E-01   2.732621634606960E-01   2.807166549388148E-01
+   3.035287283488345E-01   3.117196989390967E-01
+   3.215255706157358E-01   3.240653477048188E-01   3.477992409051638E-01
+   3.553153963186625E-01   3.644167867341330E-01
+   3.693910114357473E-01   4.460313208415982E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+  -1.988461333403485E-02   8.476186251425993E-03  -7.988376647938715E-03
+  -7.759264907679160E-04   4.601587590095730E-03  -1.590147478788757E-02
+  -6.768550355722010E-03   2.252238515782279E-02  -7.134827645400436E-03
+   2.306774092331352E-02  -5.175494434428403E-03  -1.340598429827720E-02
+  -1.937154118006826E-02  -1.558070833216843E-02   2.227624829068882E-02
+  -1.070695867157343E-02  -3.533605144951602E-02  -2.618240532214352E-03
+  -8.074560219876840E-03   4.931852191757943E-02   3.831294765136128E-02
+   9.383064943671769E-03   1.397517615667852E-02   2.050850130970445E-03
+  -2.187420474606581E-03  -1.893517120663114E-02  -3.118957448950752E-04
+  -1.361623691293888E-02   1.146085316699596E-02   4.468654752324359E-02
+   3.595493207008315E-02   1.701144653935519E-02   2.928242454714456E-02
+  -1.388054389580616E-02  -3.683911278330939E-02  -2.575956614901754E-02
+   4.671970676911112E-03  -3.163332852919233E-02  -1.352043147097839E-02
+   1.123485434651636E-02   3.447265558376168E-02   8.501099677422904E-03
+   1.322686291459850E-02  -4.714683540992105E-03  -6.877822129198250E-03
+  -2.273074339699476E-03  -1.362426208747745E-02  -5.159149841502408E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.096549500000000E+01</cpu>
+      <wall>1.250110292434692E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>4.116010000000000E-01</cpu>
+      <wall>4.880430698394775E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>8.150999999999999E-03</cpu>
+      <wall>1.238393783569336E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.224000000000003E-03</cpu>
+      <wall>1.336097717285156E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>2.847000000000002E-03</cpu>
+      <wall>3.727912902832031E-03</wall>
+    </partial>
+    <partial label="fft" calls="150">
+      <cpu>3.370999999999214E-02</cpu>
+      <wall>4.281926155090332E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="44697">
+      <cpu>2.835839999999987E+00</cpu>
+      <wall>3.539522409439087E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>7.275999999999998E-03</cpu>
+      <wall>1.033377647399902E-02</wall>
+    </partial>
+    <partial label="v_of_rho" calls="14">
+      <cpu>6.819099999999878E-02</cpu>
+      <wall>7.550764083862305E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="15">
+      <cpu>6.884600000000241E-02</cpu>
+      <wall>7.682490348815918E-02</wall>
+    </partial>
+    <partial label="v_h" calls="14">
+      <cpu>4.100999999998578E-03</cpu>
+      <wall>4.448652267456055E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.893000000000000E-01</cpu>
+      <wall>4.584360122680664E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="392">
+      <cpu>1.826679999999996E-01</cpu>
+      <wall>1.979548931121826E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="392">
+      <cpu>1.803150000000109E-01</cpu>
+      <wall>1.958143711090088E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>4.039999999999877E-03</cpu>
+      <wall>6.709575653076172E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>3.980000000000039E-03</cpu>
+      <wall>6.624460220336914E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.675299999999999E-01</cpu>
+      <wall>4.279050827026367E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.674590000000001E-01</cpu>
+      <wall>4.278292655944824E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.672590000000000E-01</cpu>
+      <wall>4.275975227355957E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>3.064660000000000E-01</cpu>
+      <wall>3.664026260375977E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="789">
+      <cpu>7.104419999999995E+00</cpu>
+      <wall>8.356530189514160E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="789">
+      <cpu>7.100039999999988E+00</cpu>
+      <wall>8.352256059646606E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="789">
+      <cpu>7.056256999999973E+00</cpu>
+      <wall>8.303717613220215E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="789">
+      <cpu>5.371478000000010E+00</cpu>
+      <wall>6.544335126876831E+00</wall>
+    </partial>
+    <partial label="fftw" calls="44534">
+      <cpu>5.738245000000116E+00</cpu>
+      <wall>7.003467559814453E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="789">
+      <cpu>7.451129999999786E-01</cpu>
+      <wall>8.104743957519531E-01</wall>
+    </partial>
+    <partial label="calbec" calls="845">
+      <cpu>8.017849999999829E-01</cpu>
+      <wall>8.699791431427002E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="789">
+      <cpu>9.298279999999757E-01</cpu>
+      <wall>9.397287368774414E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.797799999999995E-02</cpu>
+      <wall>2.816009521484375E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>2.201500000000001E-02</cpu>
+      <wall>2.209496498107910E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="775">
+      <cpu>7.829430000000048E-01</cpu>
+      <wall>7.910554409027100E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.045800000000008E-02</cpu>
+      <wall>1.058149337768555E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>1.040951300000000E+01</cpu>
+      <wall>1.185483312606812E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="13">
+      <cpu>9.372689000000003E+00</cpu>
+      <wall>1.060578083992004E+01</wall>
+    </partial>
+    <partial label="cegterg" calls="182">
+      <cpu>8.950844999999999E+00</cpu>
+      <wall>1.017674660682678E+01</wall>
+    </partial>
+    <partial label="cegterg:init" calls="182">
+      <cpu>1.247190000000060E-01</cpu>
+      <wall>1.306755542755127E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="593">
+      <cpu>1.687910000000219E-01</cpu>
+      <wall>1.758854389190674E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="593">
+      <cpu>2.190200000000075E-02</cpu>
+      <wall>2.282619476318359E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="593">
+      <cpu>4.960330000000006E-01</cpu>
+      <wall>5.047147274017334E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="761">
+      <cpu>7.660829999999859E-01</cpu>
+      <wall>7.730901241302490E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="483">
+      <cpu>4.024809999999963E-01</cpu>
+      <wall>4.048314094543457E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="13">
+      <cpu>9.477789999999988E-01</cpu>
+      <wall>1.141826152801514E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="13">
+      <cpu>7.399999999968543E-05</cpu>
+      <wall>7.009506225585938E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="13">
+      <cpu>9.407489999999967E-01</cpu>
+      <wall>1.134332656860352E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="182">
+      <cpu>1.217300000000421E-02</cpu>
+      <wall>1.474142074584961E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="182">
+      <cpu>7.611099999999738E-02</cpu>
+      <wall>8.469986915588379E-02</wall>
+    </partial>
+    <partial label="ffts" calls="13">
+      <cpu>3.111000000000530E-03</cpu>
+      <wall>3.360033035278320E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="13">
+      <cpu>2.502999999999034E-03</cpu>
+      <wall>2.682209014892578E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="13">
+      <cpu>1.880399999999938E-02</cpu>
+      <wall>1.881289482116699E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.171290000000003E-01</cpu>
+      <wall>1.241760253906250E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.171220000000002E-01</cpu>
+      <wall>1.241691112518311E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.009630000000001E-01</cpu>
+      <wall>1.069958209991455E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.853999999999800E-03</cpu>
+      <wall>1.856088638305664E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.827999999999392E-03</cpu>
+      <wall>9.833097457885742E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.322999999999411E-03</cpu>
+      <wall>4.332065582275391E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 8:24"></closed>
+</qes:espresso>

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

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.
+=------------------------------------------------------------------------------=

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'
+/

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.
+=------------------------------------------------------------------------------=

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  

1_data_prepare/data/disp-30/reconstruction/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

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

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

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

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

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')

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
+

1_data_prepare/data/disp-30/scf/diamond.save/data-file-schema.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 8:51">This run was terminated on:  13: 8:51   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">1.141425142298919E-01   7.740431451063567E-03  -2.071073035008931E-02</atom>
+        <atom name="C" index="2">1.695633124753347E+00   1.608792276662957E+00   1.630080735951619E+00</atom>
+        <atom name="C" index="3">1.017903321839159E+01   1.007373910450375E+01   1.342195489953280E+01</atom>
+        <atom name="C" index="4">5.085913608158339E+00   5.122709489823190E+00   1.725922014347501E+00</atom>
+        <atom name="C" index="5">3.426794257522200E+00  -4.290406342101515E-02   3.289721554914844E+00</atom>
+        <atom name="C" index="6">5.140603088996717E+00   1.666869973199700E+00   5.041269635319998E+00</atom>
+        <atom name="C" index="7">6.815950770157207E+00   3.401860208964665E+00   3.396171628555157E+00</atom>
+        <atom name="C" index="8">8.548554188560573E+00   5.019007610134225E+00   5.108090718223142E+00</atom>
+        <atom name="C" index="9">3.232175747370616E-03   3.385553512976014E+00   3.456978138951146E+00</atom>
+        <atom name="C" index="10">1.713953383633805E+00   5.086006771277225E+00   5.116292160349127E+00</atom>
+        <atom name="C" index="11">3.349636716433265E+00   6.693076782337317E+00   3.311094440842830E+00</atom>
+        <atom name="C" index="12">4.944013544088455E+00   8.542386393769560E+00   4.992946956438153E+00</atom>
+        <atom name="C" index="13">3.357783275056445E+00   3.354633497908329E+00   6.758080509231180E+00</atom>
+        <atom name="C" index="14">5.101735403984169E+00   5.104271583257614E+00   8.392760644040614E+00</atom>
+        <atom name="C" index="15">6.731178647194177E+00   6.756673036649906E+00   6.726554331714492E+00</atom>
+        <atom name="C" index="16">8.516939631672116E+00   8.453650589768522E+00   8.467477876493110E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>12</n_scf_steps>
+        <scf_error>1.730957546445912E-11</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="4.76636150711855">
+      <atomic_positions>
+        <atom name="C" index="1">1.141425142298919E-01   7.740431451063567E-03  -2.071073035008931E-02</atom>
+        <atom name="C" index="2">1.695633124753347E+00   1.608792276662957E+00   1.630080735951619E+00</atom>
+        <atom name="C" index="3">1.017903321839159E+01   1.007373910450375E+01   1.342195489953280E+01</atom>
+        <atom name="C" index="4">5.085913608158339E+00   5.122709489823190E+00   1.725922014347501E+00</atom>
+        <atom name="C" index="5">3.426794257522200E+00  -4.290406342101515E-02   3.289721554914844E+00</atom>
+        <atom name="C" index="6">5.140603088996717E+00   1.666869973199700E+00   5.041269635319998E+00</atom>
+        <atom name="C" index="7">6.815950770157207E+00   3.401860208964665E+00   3.396171628555157E+00</atom>
+        <atom name="C" index="8">8.548554188560573E+00   5.019007610134225E+00   5.108090718223142E+00</atom>
+        <atom name="C" index="9">3.232175747370616E-03   3.385553512976014E+00   3.456978138951146E+00</atom>
+        <atom name="C" index="10">1.713953383633805E+00   5.086006771277225E+00   5.116292160349127E+00</atom>
+        <atom name="C" index="11">3.349636716433265E+00   6.693076782337317E+00   3.311094440842830E+00</atom>
+        <atom name="C" index="12">4.944013544088455E+00   8.542386393769560E+00   4.992946956438153E+00</atom>
+        <atom name="C" index="13">3.357783275056445E+00   3.354633497908329E+00   6.758080509231180E+00</atom>
+        <atom name="C" index="14">5.101735403984169E+00   5.104271583257614E+00   8.392760644040614E+00</atom>
+        <atom name="C" index="15">6.731178647194177E+00   6.756673036649906E+00   6.726554331714492E+00</atom>
+        <atom name="C" index="16">8.516939631672116E+00   8.453650589768522E+00   8.467477876493110E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.624018816485457E+01</etot>
+      <eband>1.027117571667486E+01</eband>
+      <ehart>7.826777047050612E+00</ehart>
+      <vtxc>-3.816642104098153E+01</vtxc>
+      <etxc>-3.472178566449264E+01</etxc>
+      <ewald>-1.021292206882521E+02</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>32</nbnd>
+      <nelec>6.400000000000000E+01</nelec>
+      <num_of_atomic_wfc>64</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>5.038763055697671E-01</fermi_energy>
+      <highestOccupiedLevel>5.038763055697671E-01</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="7.407407407407407E-002">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
+        <npw>4909</npw>
+        <eigenvalues size="32">
+  -3.004974748054345E-01  -9.500263232538073E-02  -9.100963297643619E-02
+  -8.914973574496884E-02  -8.311110753434908E-02
+  -1.063403464044862E-02  -6.788578634378451E-03  -2.886852305758435E-03
+  -1.633254555907635E-05   1.420796788950157E-02
+   1.995834396499644E-02   2.228474233425577E-02   2.248702841486510E-02
+   2.814688064768458E-02   3.832794627337050E-02
+   2.517229237855716E-01   2.541580344479444E-01   2.565445404688629E-01
+   2.591331044576271E-01   2.602006937484634E-01
+   2.651315988279139E-01   3.714104298056610E-01   3.756575966682783E-01
+   3.826958814475549E-01   3.875097746300989E-01
+   3.888975894308723E-01   3.954394636615036E-01   3.988172857857775E-01
+   4.015607303510464E-01   4.838596910637188E-01
+   4.923776807596618E-01   5.038763055697671E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.724725111171752E-01  -1.904576617316912E-01  -9.767234778533174E-02
+  -9.125636856462147E-02  -8.459503054093061E-02
+  -6.202266640882598E-02  -5.366934715403136E-02  -4.719359686689725E-02
+   3.946991065374399E-02   4.813614230852141E-02
+   5.452074061664629E-02   1.082674000413819E-01   1.144366521501150E-01
+   1.219661015122076E-01   1.477302090525606E-01
+   2.026363703151901E-01   2.078175788690049E-01   2.123373038403196E-01
+   2.767612112482973E-01   2.812710458274693E-01
+   2.875834038607373E-01   3.010272039503776E-01   3.052896778757579E-01
+   3.106337888704064E-01   3.409036104671975E-01
+   3.469661438554204E-01   3.508358431457040E-01   3.556474643638777E-01
+   4.014690944590836E-01   4.128441800187236E-01
+   4.505146649890097E-01   4.637112065612283E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.634069436247608E-01  -1.567839751446999E-01  -1.341083223163214E-01
+  -1.325517875797229E-01  -1.227413822920349E-01
+  -1.173164620346993E-01   2.647352194257689E-02   3.758403433159137E-02
+   4.228535908294596E-02   5.047034270154966E-02
+   9.623768769177854E-02   9.824903527514461E-02   1.087285641809177E-01
+   1.119335839963027E-01   1.953258103168799E-01
+   2.008044542357245E-01   2.051825784701662E-01   2.105563869391316E-01
+   2.258934350915731E-01   2.729393514191668E-01
+   2.758054603935722E-01   2.840008845041727E-01   2.874115223598839E-01
+   2.960919849179572E-01   3.002969325454721E-01
+   3.706440186051160E-01   3.747845094382215E-01   3.839124545760735E-01
+   3.871378773195341E-01   4.005201957928864E-01
+   4.051307394290482E-01   4.183767750325760E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.387778780781446E-17  -2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.273838775836776E-01  -2.033710497039273E-01  -1.931271747497461E-01
+  -1.246400686579124E-01  -1.093695803339918E-01
+  -3.383623028746821E-02  -2.547029656198349E-02  -1.392740592511252E-02
+   5.439517462618859E-02   6.352546747924731E-02
+   8.832739867831405E-02   1.448118788544781E-01   1.615283991753795E-01
+   1.781990359378718E-01   1.961407065944552E-01
+   2.075769623326676E-01   2.147032711663374E-01   2.186999108878423E-01
+   2.263686653289579E-01   2.316062035645699E-01
+   2.674652675118195E-01   2.742428626874215E-01   2.865205569237312E-01
+   3.048927820664202E-01   3.064065810762114E-01
+   3.220807696542046E-01   3.245797362308174E-01   3.439452319531731E-01
+   3.551924948257148E-01   3.660529589376783E-01
+   3.739027433915776E-01   4.445897615578611E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01  -1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.726178917416675E-01  -1.899853099174003E-01  -9.719638697215507E-02
+  -9.052170610108976E-02  -8.456626401364709E-02
+  -6.091318903792847E-02  -5.405076127633300E-02  -4.921499551010067E-02
+   4.102844643628779E-02   4.559315618140658E-02
+   5.297724008720014E-02   1.057337255271317E-01   1.104692577295950E-01
+   1.208209586947352E-01   1.494378111055553E-01
+   2.078104963840407E-01   2.125412019139876E-01   2.180430606870124E-01
+   2.758805049606566E-01   2.803701018631871E-01
+   2.820887323950810E-01   3.058075739387895E-01   3.106151943343080E-01
+   3.166023563139417E-01   3.361793884327669E-01
+   3.397161558795102E-01   3.487813924539380E-01   3.632395338585326E-01
+   4.019020963679741E-01   4.085314080930443E-01
+   4.486954099500273E-01   4.573482293593781E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01   1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.729049769785246E-01  -1.888910939375661E-01  -9.778745896951105E-02
+  -9.070837626784034E-02  -8.624389464048865E-02
+  -6.072109655679435E-02  -5.540732081405485E-02  -5.004641758082065E-02
+   4.365564366341115E-02   5.125772635304971E-02
+   5.318741738970253E-02   1.090907130587344E-01   1.172721705139481E-01
+   1.231028485011270E-01   1.440618083922002E-01
+   2.001907189393408E-01   2.039449662997532E-01   2.111448312599624E-01
+   2.788268455514731E-01   2.823595577171077E-01
+   2.865997746249794E-01   2.948798709367279E-01   3.052977851853383E-01
+   3.136775691890458E-01   3.432462523607310E-01
+   3.444256087952735E-01   3.539046645457153E-01   3.553487921893491E-01
+   4.018331312027695E-01   4.104662106831333E-01
+   4.551190133548796E-01   4.640779876395587E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01  -1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.726806586383699E-01  -1.895512444927824E-01  -9.631218934035132E-02
+  -9.410420984492299E-02  -8.285110649488467E-02
+  -6.453615846766531E-02  -5.346508404152171E-02  -4.683294620989354E-02
+   4.132117312531722E-02   4.795906920293867E-02
+   5.414277640747185E-02   1.068777903633344E-01   1.139233089991488E-01
+   1.217445526401840E-01   1.471929577307270E-01
+   2.029935981341631E-01   2.079793919740113E-01   2.171576731837493E-01
+   2.752696369677011E-01   2.809751716124512E-01
+   2.847570161293479E-01   2.987894952302253E-01   3.078263841359819E-01
+   3.158630246982941E-01   3.401955460958950E-01
+   3.460910212445388E-01   3.479255737813334E-01   3.609956428092025E-01
+   3.991275605616060E-01   4.113124510440517E-01
+   4.496242527839980E-01   4.633974661652752E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.633354466068603E-01  -1.577135107940663E-01  -1.335169765099219E-01
+  -1.284111018100673E-01  -1.238121348395562E-01
+  -1.209103287043546E-01   3.385201783670038E-02   3.874498426571052E-02
+   4.136595219195892E-02   4.481415197148646E-02
+   9.611488175636157E-02   9.983152564868433E-02   1.077940918170999E-01
+   1.093119621006935E-01   1.989348476247640E-01
+   2.008806359859656E-01   2.033696392875563E-01   2.058563768720494E-01
+   2.280910899112530E-01   2.726973708507935E-01
+   2.777890545669123E-01   2.843033889328015E-01   2.875179916519908E-01
+   2.957593494165366E-01   3.003509828646727E-01
+   3.712933780033715E-01   3.793026933154737E-01   3.830977904772365E-01
+   3.893369963570806E-01   3.962535176026574E-01
+   4.055697763965503E-01   4.139752496019266E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   0.000000000000000E+00   2.357022607910317E-01
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.633465289376362E-01  -1.574043390707921E-01  -1.336644783864072E-01
+  -1.282943538617478E-01  -1.235582362443539E-01
+  -1.216177887353161E-01   3.553794520472496E-02   3.926867552387047E-02
+   4.101061295896447E-02   4.326176282239666E-02
+   9.667587797830568E-02   1.002341920484266E-01   1.062101491071831E-01
+   1.100232941391300E-01   1.982504227859501E-01
+   2.009347625852672E-01   2.039288213329928E-01   2.056460291729240E-01
+   2.274552805738552E-01   2.741026951419319E-01
+   2.768890912253675E-01   2.846380524814670E-01   2.863674018455947E-01
+   2.964728752525357E-01   3.003910882540783E-01
+   3.754255782431839E-01   3.776480879036701E-01   3.820588301428148E-01
+   3.865650684291637E-01   3.986316218410432E-01
+   4.030728265800453E-01   4.159553572249874E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.291054495056564E-01  -2.003209553851472E-01  -1.933742487806463E-01
+  -1.231811920509583E-01  -1.131893043622605E-01
+  -3.036039811632815E-02  -2.300132813887023E-02  -1.891435627735551E-02
+   5.716090065511280E-02   6.079053414436004E-02
+   8.794519455045027E-02   1.447247533447669E-01   1.615779411755765E-01
+   1.776020463202378E-01   2.000713805141458E-01
+   2.015719476938689E-01   2.143093154273686E-01   2.227003709206484E-01
+   2.258923591055979E-01   2.304826567398083E-01
+   2.706046122604164E-01   2.734658693335703E-01   2.862787173562558E-01
+   3.084120849463102E-01   3.112517506592672E-01
+   3.170107349472111E-01   3.225719065836583E-01   3.433512176156684E-01
+   3.549357822359985E-01   3.655994649240211E-01
+   3.743926116776964E-01   4.428528037601855E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.281174516593337E-01  -1.999398042704428E-01  -1.957311063261469E-01
+  -1.209206745847055E-01  -1.141050518718424E-01
+  -3.300887470541008E-02  -2.049525300819218E-02  -1.729680058310737E-02
+   5.499790260443765E-02   5.707343228482697E-02
+   9.093697530160866E-02   1.463112395558458E-01   1.615913516431856E-01
+   1.699911064053626E-01   2.003773838472268E-01
+   2.046682474609189E-01   2.198252321281496E-01   2.236570615165120E-01
+   2.265796587689260E-01   2.311228058334959E-01
+   2.670416180308725E-01   2.702706886366661E-01   2.880292652083328E-01
+   3.067829205812991E-01   3.136536474120969E-01
+   3.217819104290937E-01   3.237234844937891E-01   3.456573637658258E-01
+   3.510634899370117E-01   3.682079928620607E-01
+   3.729778972825505E-01   4.358838946899637E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.283178864486967E-01  -1.999231969937154E-01  -1.954600853207918E-01
+  -1.189366165341598E-01  -1.168525460900887E-01
+  -3.159303578252965E-02  -2.195723372504757E-02  -1.863152502680580E-02
+   5.905953445252841E-02   6.339484949144858E-02
+   8.519975425160237E-02   1.432168131455856E-01   1.707315900595888E-01
+   1.752099602016374E-01   1.955617703573314E-01
+   1.974789954112232E-01   2.163022539687244E-01   2.237229363251105E-01
+   2.267226308119949E-01   2.290589621464341E-01
+   2.695801131905128E-01   2.721265211837116E-01   2.797288421694939E-01
+   3.070183382526561E-01   3.121248821805546E-01
+   3.181720940235848E-01   3.224251279592930E-01   3.528378753783288E-01
+   3.559756267106355E-01   3.637022714830717E-01
+   3.681069406694862E-01   4.489687676054918E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.270742421951961E-01  -2.014638083663367E-01  -1.962479348338018E-01
+  -1.168548981341747E-01  -1.163811282742569E-01
+  -3.539521483762884E-02  -2.038699679982148E-02  -1.600330899530643E-02
+   5.486244106693973E-02   5.836942737546438E-02
+   9.044266119467792E-02   1.457023572841732E-01   1.631189901761692E-01
+   1.697749838071606E-01   2.019275700072633E-01
+   2.050570569672399E-01   2.178610554062488E-01   2.202583196088164E-01
+   2.258704647560824E-01   2.338983481899654E-01
+   2.657927811912977E-01   2.700674467702234E-01   2.868788683880559E-01
+   3.113678913899237E-01   3.150199725119111E-01
+   3.184588235935313E-01   3.211391498942975E-01   3.478894991148146E-01
+   3.513242976469340E-01   3.659275860648367E-01
+   3.731443202208576E-01   4.387380187585873E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.293059435865749E-01  -1.981044331975372E-01  -1.952418120932741E-01
+  -1.207050114903649E-01  -1.171115074237728E-01
+  -2.882071795782365E-02  -2.280148324864229E-02  -1.907419918159605E-02
+   5.748599916737973E-02   6.357464009266472E-02
+   8.550615248001048E-02   1.437079332214485E-01   1.712651377582938E-01
+   1.736327274218564E-01   1.927153413713710E-01
+   2.009978110246646E-01   2.193101059220545E-01   2.215926257415598E-01
+   2.233797960399332E-01   2.316964058296119E-01
+   2.691556320306922E-01   2.744712120766176E-01   2.796955536057302E-01
+   3.054136215109114E-01   3.136644105297051E-01
+   3.186983430416189E-01   3.223529733696498E-01   3.517604624785345E-01
+   3.543348108905489E-01   3.647693741181812E-01
+   3.696986166640048E-01   4.467919844862910E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+  -4.808478487032254E-02   1.476761632421644E-03   1.107563387024746E-02
+   2.062375630148968E-02   3.816798660578639E-02   3.446577001448491E-02
+  -2.702492800968864E-02   2.860366088760079E-02   4.854583783354315E-02
+   1.935858561096275E-02  -3.783272976383525E-02  -2.240948575281356E-02
+  -1.859011477774661E-04   1.727249392794834E-02   3.241552642553588E-02
+  -1.838443368113806E-02   1.130956341836881E-02  -6.464085535676494E-03
+  -5.867075803989325E-03  -4.961411328788157E-03   3.687725588958904E-03
+  -3.954793901805423E-02   2.920272128897025E-02  -2.726440629033626E-02
+   4.639290361280468E-03   2.965863030129368E-03  -4.808276165156002E-02
+   2.138560234456872E-03  -3.170181638541807E-02  -2.741574674003312E-02
+   1.247050436654086E-02   3.055178890716580E-02   2.729769703616491E-02
+   6.542683056978704E-02  -6.426056353416874E-02   7.787217089620748E-03
+   3.949098215369629E-02   4.656005720769534E-03  -7.809566370284566E-03
+   1.237553223998474E-03  -2.481516726594771E-02   5.472199646667850E-03
+   2.101711805199456E-02   1.026785047877437E-02  -3.846350946051655E-03
+  -4.730811834323673E-02  -1.090300761977734E-02  -2.745520421846814E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.039606300000000E+01</cpu>
+      <wall>1.193787717819214E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>4.069470000000000E-01</cpu>
+      <wall>5.032489299774170E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.178100000000000E-02</cpu>
+      <wall>1.585483551025391E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.353000000000000E-03</cpu>
+      <wall>1.354932785034180E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>4.050000000000002E-03</cpu>
+      <wall>4.050016403198242E-03</wall>
+    </partial>
+    <partial label="fft" calls="140">
+      <cpu>3.488500000000094E-02</cpu>
+      <wall>4.723119735717773E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="41064">
+      <cpu>2.885505000000026E+00</cpu>
+      <wall>3.611038446426392E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>8.920000000000004E-03</cpu>
+      <wall>1.112794876098633E-02</wall>
+    </partial>
+    <partial label="v_of_rho" calls="13">
+      <cpu>6.728700000000032E-02</cpu>
+      <wall>7.581090927124023E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="14">
+      <cpu>6.765000000000043E-02</cpu>
+      <wall>7.678842544555664E-02</wall>
+    </partial>
+    <partial label="v_h" calls="13">
+      <cpu>3.881999999999053E-03</cpu>
+      <wall>4.216432571411133E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.809790000000000E-01</cpu>
+      <wall>4.695711135864258E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="364">
+      <cpu>1.581959999999878E-01</cpu>
+      <wall>1.743390560150146E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="364">
+      <cpu>1.560380000000023E-01</cpu>
+      <wall>1.723272800445557E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>3.900999999999932E-03</cpu>
+      <wall>6.522893905639648E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>3.850000000000020E-03</cpu>
+      <wall>6.454467773437500E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.618190000000001E-01</cpu>
+      <wall>4.389328956604004E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.617510000000001E-01</cpu>
+      <wall>4.388563632965088E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.615560000000000E-01</cpu>
+      <wall>4.386181831359863E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>3.042719999999999E-01</cpu>
+      <wall>3.801646232604980E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="737">
+      <cpu>6.733253000000001E+00</cpu>
+      <wall>7.948469638824463E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="737">
+      <cpu>6.729243000000007E+00</cpu>
+      <wall>7.944600105285645E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="737">
+      <cpu>6.689859999999991E+00</cpu>
+      <wall>7.899421453475952E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="737">
+      <cpu>5.133372000000001E+00</cpu>
+      <wall>6.267726659774780E+00</wall>
+    </partial>
+    <partial label="fftw" calls="40912">
+      <cpu>5.528172000000037E+00</cpu>
+      <wall>6.779693126678467E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="737">
+      <cpu>7.106339999999971E-01</cpu>
+      <wall>7.759108543395996E-01</wall>
+    </partial>
+    <partial label="calbec" calls="793">
+      <cpu>7.561449999999965E-01</cpu>
+      <wall>8.225712776184082E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="737">
+      <cpu>8.367619999999842E-01</cpu>
+      <wall>8.473641872406006E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.600400000000008E-02</cpu>
+      <wall>2.703785896301270E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>2.116999999999986E-02</cpu>
+      <wall>2.132940292358398E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="723">
+      <cpu>7.151179999999897E-01</cpu>
+      <wall>7.267935276031494E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.795999999999971E-03</cpu>
+      <wall>9.811401367187500E-03</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>9.850370000000002E+00</cpu>
+      <wall>1.127670502662659E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="12">
+      <cpu>8.852327000000002E+00</cpu>
+      <wall>1.004046726226807E+01</wall>
+    </partial>
+    <partial label="cegterg" calls="168">
+      <cpu>8.454913000000007E+00</cpu>
+      <wall>9.633671522140503E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="168">
+      <cpu>1.195400000000024E-01</cpu>
+      <wall>1.215324401855469E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="555">
+      <cpu>1.530399999999972E-01</cpu>
+      <wall>1.587517261505127E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="555">
+      <cpu>2.013299999999063E-02</cpu>
+      <wall>2.105545997619629E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="555">
+      <cpu>4.718390000000063E-01</cpu>
+      <wall>4.819896221160889E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="709">
+      <cpu>6.988039999999867E-01</cpu>
+      <wall>7.093389034271240E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="460">
+      <cpu>3.721270000000150E-01</cpu>
+      <wall>3.778581619262695E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="12">
+      <cpu>9.151970000000027E-01</cpu>
+      <wall>1.130361795425415E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="12">
+      <cpu>8.200000000080365E-05</cpu>
+      <wall>8.678436279296875E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="12">
+      <cpu>9.095909999999989E-01</cpu>
+      <wall>1.123225927352905E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="168">
+      <cpu>1.104800000000594E-02</cpu>
+      <wall>1.336216926574707E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="168">
+      <cpu>6.416600000001260E-02</cpu>
+      <wall>7.215046882629395E-02</wall>
+    </partial>
+    <partial label="ffts" calls="12">
+      <cpu>2.283999999999509E-03</cpu>
+      <wall>3.149032592773438E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="12">
+      <cpu>2.096999999999127E-03</cpu>
+      <wall>2.666711807250977E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="12">
+      <cpu>1.605999999999774E-02</cpu>
+      <wall>1.748490333557129E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.218620000000001E-01</cpu>
+      <wall>1.229228973388672E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.218500000000002E-01</cpu>
+      <wall>1.229088306427002E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.064970000000010E-01</cpu>
+      <wall>1.065649986267090E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.454000000000732E-03</cpu>
+      <wall>1.456975936889648E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.239999999998915E-03</cpu>
+      <wall>9.238004684448242E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.425000000001234E-03</cpu>
+      <wall>4.426002502441406E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 8:51"></closed>
+</qes:espresso>