Add files using upload-large-folder tool

1_data_prepare/data/disp-01/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-01/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-01/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-01/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-01/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-01/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+4.967141526503473202e-03 9.069802979834418188e-01 1.799292127002908748e+00 2.680675598716752095e+00 1.785919621569605154e+00 2.669627122996534041e+00 3.557919756965172819e+00 4.456492234138586639e+00 -5.443827241334956400e-03 8.955069796117192116e-01 1.777482932739669286e+00 2.664672889001953315e+00 1.785588634806531960e+00 2.677218610641961760e+00 3.565843514890849608e+00 4.451551555065028865e+00
+-1.382643011044839979e-03 8.894084656830496538e-01 1.791174346143066254e+00 2.670615821359248798e+00 -1.913280243615145954e-02 8.816216882299026114e-01 1.769376961852985986e+00 2.675925280331327372e+00 1.784609224751297241e+00 2.669243611391589166e+00 3.585522779547214434e+00 4.466975446256263638e+00 1.763903297630460720e+00 2.682634664079873943e+00 3.563988960762118907e+00 4.454143609436169271e+00
+6.476885379606852830e-03 8.894086298613588237e-01 -4.694743854864058367e-03 8.870927018967698086e-01 1.766250820540085309e+00 2.678392471610723025e+00 1.798156486535431364e+00 2.661002516434721521e+00 1.771990063090025380e+00 2.672333060791116655e+00 1.783365026608960680e+00 2.663041561792326650e+00 3.553718137234052943e+00 4.460463679950583682e+00 3.552214777818699432e+00 4.469321219399007283e+00

1_data_prepare/data/disp-01/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-01/reconstruction/hpro.log

@@ -0,0 +1,26 @@
+
+==============================================================================
+Program HPRO
+Author: Xiaoxun Gong (xiaoxun.gong@gmail.com)
+==============================================================================
+
+TypeError: only 0-dimensional arrays can be converted to Python scalars
+
+The above exception was the direct cause of the following exception:
+
+Traceback (most recent call last):
+  File "/home/apolyukhin/anaconda3/envs/epc_ml/lib/python3.11/site-packages/HPRO/utils.py", line 191, in g
+    return f(*args, **kwargs)
+           ^^^^^^^^^^^^^^^^^^
+  File "/home/apolyukhin/anaconda3/envs/epc_ml/lib/python3.11/site-packages/HPRO/utils.py", line 274, in g
+    ret = f(*args, **kwargs)
+          ^^^^^^^^^^^^^^^^^^
+  File "/home/apolyukhin/anaconda3/envs/epc_ml/lib/python3.11/site-packages/HPRO/kernel.py", line 99, in __init__
+    stru1 = Structure.from_bgw(vscdir)
+            ^^^^^^^^^^^^^^^^^^^^^^^^^^
+  File "/home/apolyukhin/anaconda3/envs/epc_ml/lib/python3.11/site-packages/HPRO/structure.py", line 87, in from_bgw
+    obj.read_header()
+  File "/home/apolyukhin/anaconda3/envs/epc_ml/lib/python3.11/site-packages/HPRO/bgwio.py", line 70, in read_header
+    self.tau[iat, d] = rec[iat*4+d]
+    ~~~~~~~~^^^^^^^^
+ValueError: setting an array element with a sequence.

1_data_prepare/data/disp-01/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: 2:50">This run was terminated on:  13: 2:50   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">9.386537097612231E-03  -2.612816616292883E-03   1.223953949535597E-02</atom>
+        <atom name="C" index="2">1.713944361842620E+00   1.680738411321465E+00   1.680738721573503E+00</atom>
+        <atom name="C" index="3">1.014082240993360E+01   1.012548202738468E+01   1.347243437035643E+01</atom>
+        <atom name="C" index="4">5.065742705288121E+00   5.046732481227442E+00   1.676362252000608E+00</atom>
+        <atom name="C" index="5">3.374898961861696E+00  -3.615575656340134E-02   3.337730314754695E+00</atom>
+        <atom name="C" index="6">5.044864112103984E+00   1.666023534556866E+00   5.061428220354491E+00</atom>
+        <atom name="C" index="7">6.723493907086228E+00   3.343637865656828E+00   3.398023285247154E+00</atom>
+        <atom name="C" index="8">8.421549790309443E+00   5.056765904544203E+00   5.028565967786412E+00</atom>
+        <atom name="C" index="9">-1.028734254523096E-02   3.372422670763082E+00   3.348575911325632E+00</atom>
+        <atom name="C" index="10">1.692262932401913E+00   5.044139380205776E+00   5.049977593440716E+00</atom>
+        <atom name="C" index="11">3.358955930590963E+00   6.775656059924047E+00   3.370071477031736E+00</atom>
+        <atom name="C" index="12">5.035501966706628E+00   8.441360190097663E+00   5.032419205063978E+00</atom>
+        <atom name="C" index="13">3.374273487529262E+00   3.333294139388821E+00   6.715553996522822E+00</atom>
+        <atom name="C" index="14">5.059209944617445E+00   5.069444802280822E+00   8.429054735205126E+00</atom>
+        <atom name="C" index="15">6.738467639428061E+00   6.734963040045099E+00   6.712713058963872E+00</atom>
+        <atom name="C" index="16">8.412213260000433E+00   8.417111532856946E+00   8.445793058883357E+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>10</n_scf_steps>
+        <scf_error>4.801891026212478E-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">9.386537097612231E-03  -2.612816616292883E-03   1.223953949535597E-02</atom>
+        <atom name="C" index="2">1.713944361842620E+00   1.680738411321465E+00   1.680738721573503E+00</atom>
+        <atom name="C" index="3">1.014082240993360E+01   1.012548202738468E+01   1.347243437035643E+01</atom>
+        <atom name="C" index="4">5.065742705288121E+00   5.046732481227442E+00   1.676362252000608E+00</atom>
+        <atom name="C" index="5">3.374898961861696E+00  -3.615575656340134E-02   3.337730314754695E+00</atom>
+        <atom name="C" index="6">5.044864112103984E+00   1.666023534556866E+00   5.061428220354491E+00</atom>
+        <atom name="C" index="7">6.723493907086228E+00   3.343637865656828E+00   3.398023285247154E+00</atom>
+        <atom name="C" index="8">8.421549790309443E+00   5.056765904544203E+00   5.028565967786412E+00</atom>
+        <atom name="C" index="9">-1.028734254523096E-02   3.372422670763082E+00   3.348575911325632E+00</atom>
+        <atom name="C" index="10">1.692262932401913E+00   5.044139380205776E+00   5.049977593440716E+00</atom>
+        <atom name="C" index="11">3.358955930590963E+00   6.775656059924047E+00   3.370071477031736E+00</atom>
+        <atom name="C" index="12">5.035501966706628E+00   8.441360190097663E+00   5.032419205063978E+00</atom>
+        <atom name="C" index="13">3.374273487529262E+00   3.333294139388821E+00   6.715553996522822E+00</atom>
+        <atom name="C" index="14">5.059209944617445E+00   5.069444802280822E+00   8.429054735205126E+00</atom>
+        <atom name="C" index="15">6.738467639428061E+00   6.734963040045099E+00   6.712713058963872E+00</atom>
+        <atom name="C" index="16">8.412213260000433E+00   8.417111532856946E+00   8.445793058883357E+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>
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+        <fractional_translation>
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+        </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>
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+      </symmetry>
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+        </rotation>
+      </symmetry>
+      <symmetry>
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+        </rotation>
+      </symmetry>
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+      </symmetry>
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
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+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
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+      <symmetry>
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+    <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>
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+        </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>-9.626970064138277E+01</etot>
+      <eband>1.029923051347477E+01</eband>
+      <ehart>7.728161734640205E+00</ehart>
+      <vtxc>-3.815441849260093E+01</vtxc>
+      <etxc>-3.471183323550076E+01</etxc>
+      <ewald>-1.022833788562424E+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>4.933472981457798E-01</fermi_energy>
+      <highestOccupiedLevel>4.933472981457798E-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">
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+   4.914838665135808E-01   4.933472981457798E-01
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+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
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+        </k_point>
+        <npw>4813</npw>
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+        </eigenvalues>
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+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+   2.615892375751187E-03  -4.563629642576886E-03  -4.962073207965374E-03
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+   4.437638472156600E-04   1.417307288208926E-03  -1.364159095466433E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>8.822381999999999E+00</cpu>
+      <wall>1.010336208343506E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.892730000000000E-01</cpu>
+      <wall>4.869558811187744E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.234900000000000E-02</cpu>
+      <wall>2.603816986083984E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.096000000000000E-03</cpu>
+      <wall>1.223087310791016E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>2.953000000000004E-03</cpu>
+      <wall>3.892898559570312E-03</wall>
+    </partial>
+    <partial label="fft" calls="120">
+      <cpu>3.138599999998881E-02</cpu>
+      <wall>4.930567741394043E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="36406">
+      <cpu>2.187342000000104E+00</cpu>
+      <wall>2.739550352096558E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>7.196000000000001E-03</cpu>
+      <wall>9.396076202392578E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="11">
+      <cpu>5.382299999999951E-02</cpu>
+      <wall>5.891323089599609E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="12">
+      <cpu>5.483100000000185E-02</cpu>
+      <wall>6.113123893737793E-02</wall>
+    </partial>
+    <partial label="v_h" calls="11">
+      <cpu>2.789000000001707E-03</cpu>
+      <wall>3.556728363037109E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.644460000000000E-01</cpu>
+      <wall>4.448750019073486E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="308">
+      <cpu>1.432570000000020E-01</cpu>
+      <wall>1.571643352508545E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="308">
+      <cpu>1.414969999999940E-01</cpu>
+      <wall>1.554849147796631E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>4.784000000000121E-03</cpu>
+      <wall>6.090641021728516E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>4.730000000000012E-03</cpu>
+      <wall>6.023406982421875E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.433940000000000E-01</cpu>
+      <wall>4.153690338134766E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.433260000000000E-01</cpu>
+      <wall>4.152917861938477E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.431360000000001E-01</cpu>
+      <wall>4.150655269622803E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.828990000000000E-01</cpu>
+      <wall>3.436615467071533E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="680">
+      <cpu>5.579581000000016E+00</cpu>
+      <wall>6.597221612930298E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="680">
+      <cpu>5.576005000000007E+00</cpu>
+      <wall>6.593702077865601E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="680">
+      <cpu>5.540361000000001E+00</cpu>
+      <wall>6.554044246673584E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="680">
+      <cpu>4.109518000000007E+00</cpu>
+      <wall>5.049344062805176E+00</wall>
+    </partial>
+    <partial label="fftw" calls="36276">
+      <cpu>4.362543000000032E+00</cpu>
+      <wall>5.344517469406128E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="680">
+      <cpu>6.482479999999784E-01</cpu>
+      <wall>7.078435420989990E-01</wall>
+    </partial>
+    <partial label="calbec" calls="736">
+      <cpu>7.047310000000024E-01</cpu>
+      <wall>7.666566371917725E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="680">
+      <cpu>7.747219999999970E-01</cpu>
+      <wall>7.893617153167725E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.205100000000005E-02</cpu>
+      <wall>3.244352340698242E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.850200000000002E-02</cpu>
+      <wall>2.838873863220215E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="666">
+      <cpu>6.394430000000035E-01</cpu>
+      <wall>6.602730751037598E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.412000000000031E-03</cpu>
+      <wall>1.025962829589844E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>8.293973000000001E+00</cpu>
+      <wall>9.427420139312744E+00</wall>
+    </partial>
+    <partial label="c_bands" calls="10">
+      <cpu>7.527820999999999E+00</cpu>
+      <wall>8.532748937606812E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="140">
+      <cpu>7.208018999999998E+00</cpu>
+      <wall>8.203277826309204E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="140">
+      <cpu>1.366670000000099E-01</cpu>
+      <wall>1.416430473327637E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="526">
+      <cpu>1.483609999999871E-01</cpu>
+      <wall>1.533236503601074E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="526">
+      <cpu>1.688100000000503E-02</cpu>
+      <wall>1.767230033874512E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="526">
+      <cpu>4.802819999999937E-01</cpu>
+      <wall>4.885032176971436E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="652">
+      <cpu>6.251930000000012E-01</cpu>
+      <wall>6.353225708007812E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="398">
+      <cpu>3.280459999999987E-01</cpu>
+      <wall>3.332321643829346E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="10">
+      <cpu>6.995880000000003E-01</cpu>
+      <wall>8.214168548583984E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="10">
+      <cpu>6.499999999931561E-05</cpu>
+      <wall>6.604194641113281E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="10">
+      <cpu>6.950260000000004E-01</cpu>
+      <wall>8.159060478210449E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="140">
+      <cpu>1.031900000000263E-02</cpu>
+      <wall>1.184272766113281E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="140">
+      <cpu>5.918899999999461E-02</cpu>
+      <wall>6.575131416320801E-02</wall>
+    </partial>
+    <partial label="ffts" calls="10">
+      <cpu>1.900999999998376E-03</cpu>
+      <wall>2.376079559326172E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="10">
+      <cpu>1.593999999997209E-03</cpu>
+      <wall>1.970767974853516E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="10">
+      <cpu>1.202699999999979E-02</cpu>
+      <wall>1.306986808776855E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.160779999999999E-01</cpu>
+      <wall>1.201219558715820E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.160700000000006E-01</cpu>
+      <wall>1.201148033142090E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.008079999999989E-01</cpu>
+      <wall>1.028559207916260E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.632999999999996E-03</cpu>
+      <wall>1.638174057006836E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>7.887000000000199E-03</cpu>
+      <wall>9.885072708129883E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.535000000000622E-03</cpu>
+      <wall>4.533052444458008E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 2:50"></closed>
+</qes:espresso>

1_data_prepare/data/disp-01/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: 2:50">This run was terminated on:  13: 2:50   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">9.386537097612231E-03  -2.612816616292883E-03   1.223953949535597E-02</atom>
+        <atom name="C" index="2">1.713944361842620E+00   1.680738411321465E+00   1.680738721573503E+00</atom>
+        <atom name="C" index="3">1.014082240993360E+01   1.012548202738468E+01   1.347243437035643E+01</atom>
+        <atom name="C" index="4">5.065742705288121E+00   5.046732481227442E+00   1.676362252000608E+00</atom>
+        <atom name="C" index="5">3.374898961861696E+00  -3.615575656340134E-02   3.337730314754695E+00</atom>
+        <atom name="C" index="6">5.044864112103984E+00   1.666023534556866E+00   5.061428220354491E+00</atom>
+        <atom name="C" index="7">6.723493907086228E+00   3.343637865656828E+00   3.398023285247154E+00</atom>
+        <atom name="C" index="8">8.421549790309443E+00   5.056765904544203E+00   5.028565967786412E+00</atom>
+        <atom name="C" index="9">-1.028734254523096E-02   3.372422670763082E+00   3.348575911325632E+00</atom>
+        <atom name="C" index="10">1.692262932401913E+00   5.044139380205776E+00   5.049977593440716E+00</atom>
+        <atom name="C" index="11">3.358955930590963E+00   6.775656059924047E+00   3.370071477031736E+00</atom>
+        <atom name="C" index="12">5.035501966706628E+00   8.441360190097663E+00   5.032419205063978E+00</atom>
+        <atom name="C" index="13">3.374273487529262E+00   3.333294139388821E+00   6.715553996522822E+00</atom>
+        <atom name="C" index="14">5.059209944617445E+00   5.069444802280822E+00   8.429054735205126E+00</atom>
+        <atom name="C" index="15">6.738467639428061E+00   6.734963040045099E+00   6.712713058963872E+00</atom>
+        <atom name="C" index="16">8.412213260000433E+00   8.417111532856946E+00   8.445793058883357E+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>10</n_scf_steps>
+        <scf_error>4.801891026212478E-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>
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+        <atom name="C" index="2">1.713944361842620E+00   1.680738411321465E+00   1.680738721573503E+00</atom>
+        <atom name="C" index="3">1.014082240993360E+01   1.012548202738468E+01   1.347243437035643E+01</atom>
+        <atom name="C" index="4">5.065742705288121E+00   5.046732481227442E+00   1.676362252000608E+00</atom>
+        <atom name="C" index="5">3.374898961861696E+00  -3.615575656340134E-02   3.337730314754695E+00</atom>
+        <atom name="C" index="6">5.044864112103984E+00   1.666023534556866E+00   5.061428220354491E+00</atom>
+        <atom name="C" index="7">6.723493907086228E+00   3.343637865656828E+00   3.398023285247154E+00</atom>
+        <atom name="C" index="8">8.421549790309443E+00   5.056765904544203E+00   5.028565967786412E+00</atom>
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+        <atom name="C" index="13">3.374273487529262E+00   3.333294139388821E+00   6.715553996522822E+00</atom>
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+        <atom name="C" index="15">6.738467639428061E+00   6.734963040045099E+00   6.712713058963872E+00</atom>
+        <atom name="C" index="16">8.412213260000433E+00   8.417111532856946E+00   8.445793058883357E+00</atom>
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+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
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+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
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+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
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+      <ewald>-1.022833788562424E+02</ewald>
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+      <spinorbit>false</spinorbit>
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+      <nelec>6.400000000000000E+01</nelec>
+      <num_of_atomic_wfc>64</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
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+      <highestOccupiedLevel>4.933472981457798E-01</highestOccupiedLevel>
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+   3.739220809288689E-03  -4.771513025735442E-03  -1.212617312864234E-03
+   3.224340336453497E-03   7.713211908599703E-03  -1.222572187847550E-02
+   9.939426224403244E-04  -5.467565736129424E-03   9.135077625537216E-03
+   9.553388425927883E-03   6.312536313602104E-04   4.704735199065807E-03
+  -2.982017800728259E-03   2.746468620688411E-03  -1.783044900360495E-04
+   2.083887750492864E-03  -1.940239148919489E-02  -2.332266237864935E-03
+   1.112456819699670E-02  -2.304218707556363E-03   4.349787925103801E-03
+  -5.861882647840428E-03   1.315365428936309E-02   1.250561912508558E-02
+   1.051855260058703E-03  -1.481258620135639E-02  -1.716072829059800E-02
+  -1.184158035842297E-03   4.920263274527157E-03   6.957083360172800E-03
+   4.437638472156600E-04   1.417307288208926E-03  -1.364159095466433E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>8.822381999999999E+00</cpu>
+      <wall>1.010336208343506E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.892730000000000E-01</cpu>
+      <wall>4.869558811187744E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.234900000000000E-02</cpu>
+      <wall>2.603816986083984E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.096000000000000E-03</cpu>
+      <wall>1.223087310791016E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>2.953000000000004E-03</cpu>
+      <wall>3.892898559570312E-03</wall>
+    </partial>
+    <partial label="fft" calls="120">
+      <cpu>3.138599999998881E-02</cpu>
+      <wall>4.930567741394043E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="36406">
+      <cpu>2.187342000000104E+00</cpu>
+      <wall>2.739550352096558E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>7.196000000000001E-03</cpu>
+      <wall>9.396076202392578E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="11">
+      <cpu>5.382299999999951E-02</cpu>
+      <wall>5.891323089599609E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="12">
+      <cpu>5.483100000000185E-02</cpu>
+      <wall>6.113123893737793E-02</wall>
+    </partial>
+    <partial label="v_h" calls="11">
+      <cpu>2.789000000001707E-03</cpu>
+      <wall>3.556728363037109E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.644460000000000E-01</cpu>
+      <wall>4.448750019073486E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="308">
+      <cpu>1.432570000000020E-01</cpu>
+      <wall>1.571643352508545E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="308">
+      <cpu>1.414969999999940E-01</cpu>
+      <wall>1.554849147796631E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>4.784000000000121E-03</cpu>
+      <wall>6.090641021728516E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>4.730000000000012E-03</cpu>
+      <wall>6.023406982421875E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.433940000000000E-01</cpu>
+      <wall>4.153690338134766E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.433260000000000E-01</cpu>
+      <wall>4.152917861938477E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.431360000000001E-01</cpu>
+      <wall>4.150655269622803E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.828990000000000E-01</cpu>
+      <wall>3.436615467071533E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="680">
+      <cpu>5.579581000000016E+00</cpu>
+      <wall>6.597221612930298E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="680">
+      <cpu>5.576005000000007E+00</cpu>
+      <wall>6.593702077865601E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="680">
+      <cpu>5.540361000000001E+00</cpu>
+      <wall>6.554044246673584E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="680">
+      <cpu>4.109518000000007E+00</cpu>
+      <wall>5.049344062805176E+00</wall>
+    </partial>
+    <partial label="fftw" calls="36276">
+      <cpu>4.362543000000032E+00</cpu>
+      <wall>5.344517469406128E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="680">
+      <cpu>6.482479999999784E-01</cpu>
+      <wall>7.078435420989990E-01</wall>
+    </partial>
+    <partial label="calbec" calls="736">
+      <cpu>7.047310000000024E-01</cpu>
+      <wall>7.666566371917725E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="680">
+      <cpu>7.747219999999970E-01</cpu>
+      <wall>7.893617153167725E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.205100000000005E-02</cpu>
+      <wall>3.244352340698242E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.850200000000002E-02</cpu>
+      <wall>2.838873863220215E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="666">
+      <cpu>6.394430000000035E-01</cpu>
+      <wall>6.602730751037598E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.412000000000031E-03</cpu>
+      <wall>1.025962829589844E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>8.293973000000001E+00</cpu>
+      <wall>9.427420139312744E+00</wall>
+    </partial>
+    <partial label="c_bands" calls="10">
+      <cpu>7.527820999999999E+00</cpu>
+      <wall>8.532748937606812E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="140">
+      <cpu>7.208018999999998E+00</cpu>
+      <wall>8.203277826309204E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="140">
+      <cpu>1.366670000000099E-01</cpu>
+      <wall>1.416430473327637E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="526">
+      <cpu>1.483609999999871E-01</cpu>
+      <wall>1.533236503601074E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="526">
+      <cpu>1.688100000000503E-02</cpu>
+      <wall>1.767230033874512E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="526">
+      <cpu>4.802819999999937E-01</cpu>
+      <wall>4.885032176971436E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="652">
+      <cpu>6.251930000000012E-01</cpu>
+      <wall>6.353225708007812E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="398">
+      <cpu>3.280459999999987E-01</cpu>
+      <wall>3.332321643829346E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="10">
+      <cpu>6.995880000000003E-01</cpu>
+      <wall>8.214168548583984E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="10">
+      <cpu>6.499999999931561E-05</cpu>
+      <wall>6.604194641113281E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="10">
+      <cpu>6.950260000000004E-01</cpu>
+      <wall>8.159060478210449E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="140">
+      <cpu>1.031900000000263E-02</cpu>
+      <wall>1.184272766113281E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="140">
+      <cpu>5.918899999999461E-02</cpu>
+      <wall>6.575131416320801E-02</wall>
+    </partial>
+    <partial label="ffts" calls="10">
+      <cpu>1.900999999998376E-03</cpu>
+      <wall>2.376079559326172E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="10">
+      <cpu>1.593999999997209E-03</cpu>
+      <wall>1.970767974853516E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="10">
+      <cpu>1.202699999999979E-02</cpu>
+      <wall>1.306986808776855E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.160779999999999E-01</cpu>
+      <wall>1.201219558715820E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.160700000000006E-01</cpu>
+      <wall>1.201148033142090E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.008079999999989E-01</cpu>
+      <wall>1.028559207916260E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.632999999999996E-03</cpu>
+      <wall>1.638174057006836E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>7.887000000000199E-03</cpu>
+      <wall>9.885072708129883E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.535000000000622E-03</cpu>
+      <wall>4.533052444458008E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 2:50"></closed>
+</qes:espresso>

1_data_prepare/data/disp-01/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     0.000017816210   0.001797963264  -0.000405436903
+  C     0.122208690513   0.127134912075   0.127134866048
+  C     0.998204019523   1.000479820158   0.503947465560
+  C     0.122937051458   0.125757286211   0.625763768018
+  C    -0.005438968810   0.500603202528   0.000075132968
+  C     0.124808948334   0.626072036619   0.122351603613
+  C     0.001347587809   0.502761323794   0.494693052221
+  C     0.123414012222   0.622591739990   0.626775301500
+  C     0.499305174848  -0.002531958076   0.001005794004
+  C     0.623222553325   0.125959690158   0.125093570337
+  C     0.503420924547  -0.003458763697   0.501771893464
+  C     0.625924323228   0.120653070520   0.626381661947
+  C     0.495098514483   0.501177947393  -0.000592403252
+  C     0.625999402334   0.624481024582   0.126070871229
+  C     0.497667539384   0.498187459241   0.501488323539
+  C     0.626845146711   0.626118470408   0.621863463407
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-01/scf/pw.out

@@ -0,0 +1,511 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 2:40 
+
+     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
+     11074 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) = (   0.0019693  -0.0005482   0.0025679  )
+         2           C   tau(   2) = (   0.3595918   0.3526250   0.3526251  )
+         3           C   tau(   3) = (   2.1275815   2.1243630   2.8265658  )
+         4           C   tau(   4) = (   1.0628113   1.0588229   0.3517069  )
+         5           C   tau(   5) = (   0.7080661  -0.0075856   0.7002680  )
+         6           C   tau(   6) = (   1.0584309   0.3495378   1.0619061  )
+         7           C   tau(   7) = (   1.4106135   0.7015074   0.7129177  )
+         8           C   tau(   8) = (   1.7668718   1.0609279   1.0550115  )
+         9           C   tau(   9) = (  -0.0021583   0.7075466   0.7025434  )
+        10           C   tau(  10) = (   0.3550429   1.0582788   1.0595037  )
+        11           C   tau(  11) = (   0.7047212   1.4215573   0.7070533  )
+        12           C   tau(  12) = (   1.0564666   1.7710281   1.0558199  )
+        13           C   tau(  13) = (   0.7079349   0.6993372   1.4089477  )
+        14           C   tau(  14) = (   1.0614407   1.0635880   1.7684464  )
+        15           C   tau(  15) = (   1.4137550   1.4130198   1.4083516  )
+        16           C   tau(  16) = (   1.7649130   1.7659406   1.7719581  )
+
+     number of k points=    14
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0740741
+        k(    2) = (   0.1178511   0.1178511  -0.1178511), wk =   0.1481481
+        k(    3) = (   0.2357023   0.0000000   0.0000000), wk =   0.1481481
+        k(    4) = (  -0.0000000  -0.2357023   0.2357023), wk =   0.1481481
+        k(    5) = (  -0.1178511  -0.1178511  -0.1178511), wk =   0.1481481
+        k(    6) = (  -0.1178511   0.1178511   0.1178511), wk =   0.1481481
+        k(    7) = (   0.1178511  -0.1178511   0.1178511), wk =   0.1481481
+        k(    8) = (   0.0000000   0.2357023   0.0000000), wk =   0.1481481
+        k(    9) = (   0.0000000   0.0000000   0.2357023), wk =   0.1481481
+        k(   10) = (   0.0000000   0.2357023   0.2357023), wk =   0.1481481
+        k(   11) = (  -0.2357023   0.0000000  -0.2357023), wk =   0.1481481
+        k(   12) = (   0.2357023   0.0000000  -0.2357023), wk =   0.1481481
+        k(   13) = (   0.2357023   0.2357023   0.0000000), wk =   0.1481481
+        k(   14) = (  -0.2357023   0.2357023   0.0000000), wk =   0.1481481
+
+     Dense  grid:    38517 G-vectors     FFT dimensions: (  48,  48,  48)
+
+     Estimated max dynamical RAM per process >      10.30 MB
+
+     Estimated total dynamical RAM >      82.36 MB
+
+     Initial potential from superposition of free atoms
+
+     starting charge      63.9993, renormalised to      64.0000
+     Starting wfcs are   64 randomized atomic wfcs
+
+     total cpu time spent up to now is        0.6 secs
+
+     Self-consistent Calculation
+
+     iteration #  1     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-02,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        1.4 secs
+
+     total energy              =    -192.47632006 Ry
+     estimated scf accuracy    <       0.86134794 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              =    -192.52676654 Ry
+     estimated scf accuracy    <       0.02999908 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.69E-05,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        2.9 secs
+
+     total energy              =    -192.53865404 Ry
+     estimated scf accuracy    <       0.00066342 Ry
+
+     iteration #  4     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.04E-06,  avg # of iterations =  5.4
+
+     total cpu time spent up to now is        4.1 secs
+
+     total energy              =    -192.53937844 Ry
+     estimated scf accuracy    <       0.00008391 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.31E-07,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        5.0 secs
+
+     total energy              =    -192.53939832 Ry
+     estimated scf accuracy    <       0.00000552 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  8.62E-09,  avg # of iterations =  4.5
+
+     total cpu time spent up to now is        6.0 secs
+
+     total energy              =    -192.53940111 Ry
+     estimated scf accuracy    <       0.00000091 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.41E-09,  avg # of iterations =  3.4
+
+     total cpu time spent up to now is        6.8 secs
+
+     total energy              =    -192.53940126 Ry
+     estimated scf accuracy    <       0.00000004 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  6.14E-11,  avg # of iterations =  5.0
+
+     total cpu time spent up to now is        7.9 secs
+
+     total energy              =    -192.53940128 Ry
+     estimated scf accuracy    <          9.2E-09 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.44E-11,  avg # of iterations =  2.1
+
+     total cpu time spent up to now is        8.7 secs
+
+     total energy              =    -192.53940128 Ry
+     estimated scf accuracy    <          1.1E-10 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.66E-13,  avg # of iterations =  6.0
+
+     total cpu time spent up to now is       10.0 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1336  -2.4216  -2.3804  -2.3297  -2.3158  -0.0812  -0.0569  -0.0203
+     0.0050   0.4948   0.5349   0.5881   0.6154   0.6350   0.6539   7.0028
+     7.0191   7.0490   7.0573   7.0746   7.0862  10.4407  10.4753  10.5123
+    10.5429  10.5763  10.6135  10.6339  10.6539  13.3232  13.3740  13.4247
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3673  -5.1205  -2.4309  -2.3818  -2.3412  -1.5798  -1.5244  -1.4828
+     1.2855   1.3367   1.3742   3.0671   3.1385   3.1720   3.9813   5.6645
+     5.7014   5.7456   7.6805   7.7143   7.7315   8.3142   8.3739   8.4254
+     9.3549   9.3583   9.4114   9.6557  11.0101  11.0737  12.3217  12.3940
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1128  -4.1177  -3.5162  -3.4678  -3.4117  -3.3940   1.0549   1.1094
+     1.1486   1.1718   2.7522   2.7884   2.8378   2.8778   5.5083   5.5331
+     5.5522   5.5777   6.1696   7.6158   7.6506   7.7002   7.7421   8.0454
+     8.0596  10.3136  10.3796  10.4129  10.4690  10.7999  10.8114  11.1630
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1068  -5.3887  -5.3242  -3.1981  -3.1587  -0.7233  -0.5857  -0.5667
+     1.6064   1.6502   2.4098   3.9755   4.6219   4.6847   5.5187   5.5359
+     6.0208   6.0394   6.1272   6.1668   7.4018   7.4439   7.6690   8.5045
+     8.5434   8.6059   8.6726   9.4795   9.5852   9.9359   9.9433  12.0000
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3673  -5.1205  -2.4459  -2.3656  -2.3352  -1.5937  -1.5157  -1.4786
+     1.2821   1.3186   1.3784   3.0502   3.1233   3.1772   3.9938   5.6776
+     5.7252   5.7586   7.6697   7.6969   7.7345   8.3224   8.3995   8.4421
+     9.3393   9.3698   9.4023   9.6524  11.0119  11.0618  12.3196  12.3615
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3676  -5.1192  -2.4249  -2.3864  -2.3472  -1.5719  -1.5294  -1.4930
+     1.3082   1.3450   1.3701   3.1000   3.1461   3.1709   3.9649   5.6391
+     5.6854   5.7151   7.6893   7.7220   7.7465   8.2853   8.3521   8.3998
+     9.3700   9.3937   9.4350   9.6212  11.0345  11.0650  12.3503  12.3902
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3674  -5.1200  -2.4105  -2.3937  -2.3513  -1.5540  -1.5354  -1.4978
+     1.3004   1.3392   1.3551   3.0949   3.1289   3.1600   3.9810   5.6666
+     5.7022   5.7406   7.6823   7.7098   7.7306   8.3177   8.3765   8.4237
+     9.3492   9.3819   9.4164   9.6321  10.9960  11.0758  12.3308  12.3950
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1127  -4.1188  -3.5099  -3.4594  -3.4451  -3.3736   1.0805   1.1155
+     1.1374   1.1467   2.7614   2.7949   2.8138   2.8884   5.5223   5.5376
+     5.5512   5.5629   6.1743   7.6204   7.6501   7.6857   7.7597   8.0313
+     8.0655  10.3412  10.3641  10.3845  10.4624  10.8129  10.8259  11.1486
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1128  -4.1175  -3.5202  -3.4607  -3.4219  -3.3864   1.0709   1.0850
+     1.1436   1.1829   2.7393   2.8122   2.8272   2.8757   5.5128   5.5248
+     5.5640   5.5751   6.1737   7.6078   7.6750   7.6919   7.7466   8.0320
+     8.0577  10.3333  10.3570  10.4015  10.4737  10.7916  10.8404  11.1430
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1079  -5.3872  -5.3238  -3.2126  -3.1449  -0.7499  -0.5843  -0.5416
+     1.6153   1.6503   2.4027   3.9743   4.6153   4.7018   5.4790   5.5673
+     5.9699   6.0270   6.1653   6.1909   7.4089   7.4238   7.6796   8.4767
+     8.5528   8.6087   8.6838   9.4993   9.5596   9.9035   9.9848  11.9991
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1072  -5.3779  -5.3350  -3.1955  -3.1594  -0.7299  -0.5985  -0.5443
+     1.5995   1.6358   2.4193   3.9790   4.6159   4.6652   5.5112   5.5720
+     6.0071   6.0534   6.1140   6.1919   7.4009   7.4311   7.6911   8.4978
+     8.5703   8.6154   8.6567   9.4840   9.5402   9.9304   9.9746  11.9723
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1076  -5.3770  -5.3351  -3.1904  -3.1678  -0.7166  -0.5964  -0.5681
+     1.6313   1.6532   2.3972   3.9686   4.6586   4.6871   5.4932   5.5200
+     6.0187   6.0506   6.1032   6.1662   7.4238   7.4453   7.6515   8.4813
+     8.5351   8.6022   8.6870   9.5048   9.5851   9.9120   9.9490  12.0248
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1063  -5.3915  -5.3222  -3.2193  -3.1341  -0.7300  -0.6092  -0.5362
+     1.5959   1.6408   2.4225   3.9801   4.5809   4.6936   5.4975   5.5833
+     6.0028   6.0520   6.1301   6.1855   7.3937   7.4342   7.6915   8.4911
+     8.5547   8.6372   8.6675   9.4734   9.5418   9.9279   9.9853  11.9677
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1083  -5.3880  -5.3222  -3.1890  -3.1709  -0.7118  -0.6003  -0.5687
+     1.6316   1.6549   2.3937   3.9708   4.6666   4.6789   5.4789   5.5274
+     6.0189   6.0557   6.1115   6.1663   7.4246   7.4454   7.6420   8.4980
+     8.5321   8.5976   8.6817   9.4838   9.6030   9.9096   9.9494  12.0270
+
+     highest occupied level (ev):    13.4247
+
+!    total energy              =    -192.53940128 Ry
+     estimated scf accuracy    <          9.6E-11 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.99469943 Ry
+     hartree contribution      =      15.45632347 Ry
+     xc contribution           =     -69.42366647 Ry
+     ewald contribution        =    -204.56675771 Ry
+
+     convergence has been achieved in  10 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =     0.00523178   -0.00912726   -0.00992415
+     atom    2 type  1   force =    -0.01768401    0.00592392   -0.00824043
+     atom    3 type  1   force =    -0.02351390   -0.00570488   -0.00063987
+     atom    4 type  1   force =    -0.00405119    0.01374841    0.01659904
+     atom    5 type  1   force =    -0.00435650    0.02751205    0.02040326
+     atom    6 type  1   force =     0.00747844   -0.00954303   -0.00242523
+     atom    7 type  1   force =     0.00644868    0.01542642   -0.02445144
+     atom    8 type  1   force =     0.00198789   -0.01093513    0.01827016
+     atom    9 type  1   force =     0.01910678    0.00126251    0.00940947
+     atom   10 type  1   force =    -0.00596404    0.00549294   -0.00035661
+     atom   11 type  1   force =     0.00416778   -0.03880478   -0.00466453
+     atom   12 type  1   force =     0.02224914   -0.00460844    0.00869958
+     atom   13 type  1   force =    -0.01172377    0.02630731    0.02501124
+     atom   14 type  1   force =     0.00210371   -0.02962517   -0.03432146
+     atom   15 type  1   force =    -0.00236832    0.00984053    0.01391417
+     atom   16 type  1   force =     0.00088753    0.00283461   -0.02728318
+     The non-local contrib.  to forces
+     atom    1 type  1   force =    -0.00188522   -0.00683723   -0.01021586
+     atom    2 type  1   force =    -0.01722460   -0.00037178   -0.00560621
+     atom    3 type  1   force =    -0.01917441   -0.01010246   -0.00065601
+     atom    4 type  1   force =    -0.00645845    0.00723465    0.00782876
+     atom    5 type  1   force =    -0.00190727    0.02272644    0.01788352
+     atom    6 type  1   force =     0.00949594    0.00239540   -0.00455780
+     atom    7 type  1   force =     0.01051330    0.01382287   -0.02368789
+     atom    8 type  1   force =     0.00231960   -0.00643614    0.01447446
+     atom    9 type  1   force =     0.01358370    0.00055253    0.00773704
+     atom   10 type  1   force =    -0.00493637    0.00587804    0.00006615
+     atom   11 type  1   force =     0.00526719   -0.02756049   -0.00198553
+     atom   12 type  1   force =     0.01736442   -0.00504339    0.00701794
+     atom   13 type  1   force =    -0.00800128    0.02037744    0.01586778
+     atom   14 type  1   force =    -0.00180632   -0.02084991   -0.01809748
+     atom   15 type  1   force =    -0.00282564    0.00424753    0.01394731
+     atom   16 type  1   force =     0.00548658    0.00003442   -0.01990124
+     The ionic contribution  to forces
+     atom    1 type  1   force =     0.04265290    0.00537223    0.00369527
+     atom    2 type  1   force =    -0.01323696    0.10956467    0.00482446
+     atom    3 type  1   force =    -0.11392507    0.05569745    0.05490481
+     atom    4 type  1   force =    -0.01524941    0.04755651    0.13839128
+     atom    5 type  1   force =    -0.03886003    0.08580363    0.07044036
+     atom    6 type  1   force =    -0.03480334   -0.10398161   -0.00631514
+     atom    7 type  1   force =    -0.05824691    0.05427444   -0.02748732
+     atom    8 type  1   force =    -0.02327472    0.00290114    0.07875755
+     atom    9 type  1   force =     0.11956748   -0.04199152   -0.02745186
+     atom   10 type  1   force =     0.02391415   -0.03260787   -0.00222591
+     atom   11 type  1   force =     0.05490765   -0.20100311   -0.03955315
+     atom   12 type  1   force =     0.12554045   -0.05615090    0.05159230
+     atom   13 type  1   force =    -0.04218583    0.06465833    0.07891742
+     atom   14 type  1   force =     0.03121991   -0.07879242   -0.19020906
+     atom   15 type  1   force =     0.01848231    0.03905967   -0.04189239
+     atom   16 type  1   force =    -0.07650258    0.04963936   -0.14638863
+     The local contribution  to forces
+     atom    1 type  1   force =    -0.03539226   -0.00775364   -0.00397992
+     atom    2 type  1   force =     0.01218278   -0.10265545   -0.00767153
+     atom    3 type  1   force =     0.10802018   -0.05144062   -0.05494294
+     atom    4 type  1   force =     0.01734355   -0.04040532   -0.12826475
+     atom    5 type  1   force =     0.03626601   -0.07956970   -0.06656150
+     atom    6 type  1   force =     0.03299871    0.09103216    0.00791365
+     atom    7 type  1   force =     0.05433305   -0.05190820    0.02565995
+     atom    8 type  1   force =     0.02322470   -0.00785607   -0.07410248
+     atom    9 type  1   force =    -0.11305042    0.04241119    0.02929419
+     atom   10 type  1   force =    -0.02512011    0.03247747    0.00173226
+     atom   11 type  1   force =    -0.05536364    0.18749956    0.03655833
+     atom   12 type  1   force =    -0.11930336    0.05619962   -0.04930500
+     atom   13 type  1   force =     0.03802880   -0.05747363   -0.06822457
+     atom   14 type  1   force =    -0.02736978    0.06864331    0.17213341
+     atom   15 type  1   force =    -0.01816860   -0.03291375    0.04220034
+     atom   16 type  1   force =     0.07155311   -0.04636029    0.13745021
+     The core correction contribution to forces
+     atom    1 type  1   force =    -0.00014318    0.00009136    0.00057537
+     atom    2 type  1   force =     0.00059454   -0.00061564    0.00021069
+     atom    3 type  1   force =     0.00156616    0.00013970    0.00005043
+     atom    4 type  1   force =     0.00031455   -0.00063696   -0.00135785
+     atom    5 type  1   force =     0.00014635   -0.00145232   -0.00136031
+     atom    6 type  1   force =    -0.00021042    0.00100946    0.00053401
+     atom    7 type  1   force =    -0.00014722   -0.00076402    0.00106370
+     atom    8 type  1   force =    -0.00027925    0.00045295   -0.00086222
+     atom    9 type  1   force =    -0.00099832    0.00029168   -0.00016983
+     atom   10 type  1   force =     0.00017677   -0.00025197    0.00007184
+     atom   11 type  1   force =    -0.00064444    0.00226350    0.00031663
+     atom   12 type  1   force =    -0.00135593    0.00038839   -0.00060719
+     atom   13 type  1   force =     0.00043488   -0.00125415   -0.00154587
+     atom   14 type  1   force =     0.00005771    0.00137336    0.00185472
+     atom   15 type  1   force =     0.00014231   -0.00055296   -0.00033954
+     atom   16 type  1   force =     0.00035165   -0.00047724    0.00156036
+     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 =    -0.00000045    0.00000001    0.00000098
+     atom    2 type  1   force =     0.00000023    0.00000211    0.00000214
+     atom    3 type  1   force =    -0.00000076    0.00000104    0.00000384
+     atom    4 type  1   force =    -0.00000144   -0.00000048    0.00000158
+     atom    5 type  1   force =    -0.00000156    0.00000399    0.00000118
+     atom    6 type  1   force =    -0.00000245    0.00000157    0.00000003
+     atom    7 type  1   force =    -0.00000354    0.00000133    0.00000011
+     atom    8 type  1   force =    -0.00000244    0.00000299    0.00000283
+     atom    9 type  1   force =     0.00000435   -0.00000138   -0.00000008
+     atom   10 type  1   force =     0.00000151   -0.00000273   -0.00000096
+     atom   11 type  1   force =     0.00000102   -0.00000424   -0.00000082
+     atom   12 type  1   force =     0.00000356   -0.00000216    0.00000152
+     atom   13 type  1   force =    -0.00000033   -0.00000068   -0.00000354
+     atom   14 type  1   force =     0.00000219    0.00000048   -0.00000306
+     atom   15 type  1   force =     0.00000131    0.00000004   -0.00000156
+     atom   16 type  1   force =    -0.00000123   -0.00000164   -0.00000389
+
+     Total force =     0.107675     Total SCF correction =     0.000015
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.39s CPU      0.49s WALL (       1 calls)
+     electrons    :      8.29s CPU      9.43s WALL (       1 calls)
+     forces       :      0.12s CPU      0.12s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.36s CPU      0.44s WALL (       1 calls)
+     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
+     hinit0       :      0.01s CPU      0.03s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      7.53s CPU      8.53s WALL (      10 calls)
+     sum_band     :      0.70s CPU      0.82s WALL (      10 calls)
+     v_of_rho     :      0.05s CPU      0.06s WALL (      11 calls)
+     mix_rho      :      0.01s CPU      0.01s WALL (      10 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.14s CPU      0.16s WALL (     308 calls)
+     init_us_2:cp :      0.14s CPU      0.16s WALL (     308 calls)
+     cegterg      :      7.21s CPU      8.20s WALL (     140 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.64s CPU      0.66s WALL (     666 calls)
+     h_psi        :      5.58s CPU      6.59s WALL (     680 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     526 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.65s CPU      0.71s WALL (     680 calls)
+     vloc_psi     :      4.11s CPU      5.05s WALL (     680 calls)
+     add_vuspsi   :      0.77s CPU      0.79s WALL (     680 calls)
+
+     General routines
+     calbec       :      0.70s CPU      0.77s WALL (     736 calls)
+     fft          :      0.03s CPU      0.05s WALL (     120 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      10 calls)
+     fftw         :      4.36s CPU      5.34s WALL (   36276 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :      8.84s CPU     10.16s WALL
+
+ 
+   This run was terminated on:  13: 2:50   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-01/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-01/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:39:54 
+
+     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
+     14265 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       :      0.07s CPU      0.10s WALL
+
+ 
+   This run was terminated on:  11:39:55   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-02/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-02/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-02/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-02/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-02/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-02/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+3.436182894542690221e-03 8.878991766260129204e-01 1.793809994076762004e+00 2.672157874527611110e+00 1.778708256483187089e+00 2.663287932053041818e+00 3.566279896498420143e+00 4.452298799598795931e+00 -3.582603910543848396e-04 8.999690244681611828e-01 1.784417606624323582e+00 2.678821123996575349e+00 1.775415062833184843e+00 2.678537509379795178e+00 3.567970773207095991e+00 4.455473375677988734e+00
+-1.763040154147037242e-02 8.849807794297364083e-01 1.792812800043906529e+00 2.678562632599024163e+00 -1.856589765691078970e-03 8.998752576477198062e-01 1.793535327828794435e+00 2.678863954338842834e+00 1.799146435402737332e+00 2.676120468968226085e+00 3.547124308583497587e+00 4.473528937580085518e+00 1.778482428425644857e+00 2.669952396249588134e+00 3.576686447611668651e+00 4.454828915611749984e+00
+3.240839692399888426e-03 8.978667623110370144e-01 -8.392175223936310449e-03 9.015054506940277657e-01 1.772436649124817798e+00 2.688812398563757977e+00 1.787116359107616015e+00 2.690630363940321512e+00 1.757302547833501372e+00 2.672259924785261198e+00 1.781303279982321186e+00 2.670067296103947996e+00 3.576154018886165353e+00 4.463882671471050223e+00 3.559979466777742019e+00 4.444114847671561286e+00

1_data_prepare/data/disp-02/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-02/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<02:38,  6.73it/s]
+ 20%|████████                                | 238/1184 [00:31<02:00,  7.86it/s]
+ 30%|████████████                            | 357/1184 [00:45<01:44,  7.95it/s]
+ 40%|████████████████                        | 476/1184 [01:00<01:28,  7.99it/s]
+ 50%|████████████████████                    | 595/1184 [01:16<01:15,  7.79it/s]
+ 60%|████████████████████████                | 714/1184 [01:30<00:59,  7.94it/s]
+ 70%|████████████████████████████▏           | 833/1184 [01:48<00:46,  7.52it/s]
+ 80%|████████████████████████████████▏       | 952/1184 [02:05<00:31,  7.42it/s]
+ 90%|████████████████████████████████████▏   | 1071/1184 [02:19<00:14,  7.70it/s]
+100%|████████████████████████████████████████| 1184/1184 [02:33<00:00,  7.70it/s]
+Done, elapsed time: 153.8s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:37
+

1_data_prepare/data/disp-02/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: 2">This run was terminated on:  13: 3: 2   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">6.493444578075077E-03  -3.331663034600586E-02   6.124299426100617E-03</atom>
+        <atom name="C" index="2">1.677886268363728E+00   1.672371296945610E+00   1.696722275412628E+00</atom>
+        <atom name="C" index="3">1.013046268013513E+01   1.012857825652188E+01   1.346544723771153E+01</atom>
+        <atom name="C" index="4">5.049646539382238E+00   5.061749778019142E+00   1.703598399902207E+00</atom>
+        <atom name="C" index="5">3.361271456877811E+00  -3.508446179300611E-03   3.349419836621597E+00</atom>
+        <atom name="C" index="6">5.032884777381500E+00   1.700517781517610E+00   5.081119028513911E+00</atom>
+        <atom name="C" index="7">6.739292281151337E+00   3.389290560922237E+00   3.377160468049251E+00</atom>
+        <atom name="C" index="8">8.413625347515909E+00   5.062319193582205E+00   5.084554485176106E+00</atom>
+        <atom name="C" index="9">-6.770140196919761E-04   3.399894017481805E+00   3.320820530068325E+00</atom>
+        <atom name="C" index="10">1.700694975127639E+00   5.057134757610199E+00   5.049839386419945E+00</atom>
+        <atom name="C" index="11">3.372060564982964E+00   6.703093466273485E+00   3.366175340573057E+00</atom>
+        <atom name="C" index="12">5.062238255965579E+00   8.453744493846957E+00   5.045695918723560E+00</atom>
+        <atom name="C" index="13">3.355048222810404E+00   3.360844703698243E+00   6.757951668165860E+00</atom>
+        <atom name="C" index="14">5.061702302015480E+00   5.045478789467285E+00   8.435515692794526E+00</atom>
+        <atom name="C" index="15">6.742487575037929E+00   6.758957812636899E+00   6.727386194524151E+00</atom>
+        <atom name="C" index="16">8.419624426861152E+00   8.418406573838967E+00   8.398159919772374E+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>2.709023125835363E-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">6.493444578075077E-03  -3.331663034600586E-02   6.124299426100617E-03</atom>
+        <atom name="C" index="2">1.677886268363728E+00   1.672371296945610E+00   1.696722275412628E+00</atom>
+        <atom name="C" index="3">1.013046268013513E+01   1.012857825652188E+01   1.346544723771153E+01</atom>
+        <atom name="C" index="4">5.049646539382238E+00   5.061749778019142E+00   1.703598399902207E+00</atom>
+        <atom name="C" index="5">3.361271456877811E+00  -3.508446179300611E-03   3.349419836621597E+00</atom>
+        <atom name="C" index="6">5.032884777381500E+00   1.700517781517610E+00   5.081119028513911E+00</atom>
+        <atom name="C" index="7">6.739292281151337E+00   3.389290560922237E+00   3.377160468049251E+00</atom>
+        <atom name="C" index="8">8.413625347515909E+00   5.062319193582205E+00   5.084554485176106E+00</atom>
+        <atom name="C" index="9">-6.770140196919761E-04   3.399894017481805E+00   3.320820530068325E+00</atom>
+        <atom name="C" index="10">1.700694975127639E+00   5.057134757610199E+00   5.049839386419945E+00</atom>
+        <atom name="C" index="11">3.372060564982964E+00   6.703093466273485E+00   3.366175340573057E+00</atom>
+        <atom name="C" index="12">5.062238255965579E+00   8.453744493846957E+00   5.045695918723560E+00</atom>
+        <atom name="C" index="13">3.355048222810404E+00   3.360844703698243E+00   6.757951668165860E+00</atom>
+        <atom name="C" index="14">5.061702302015480E+00   5.045478789467285E+00   8.435515692794526E+00</atom>
+        <atom name="C" index="15">6.742487575037929E+00   6.758957812636899E+00   6.727386194524151E+00</atom>
+        <atom name="C" index="16">8.419624426861152E+00   8.418406573838967E+00   8.398159919772374E+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
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   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">
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+   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">
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+   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">
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+   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">
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+   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">
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+  -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">
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+   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">
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+   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">
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+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   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">
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+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   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">
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+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   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">
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   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">
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+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   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">
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+  -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">
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+   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">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   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">
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+   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">
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+   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">
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </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>-9.626882205330111E+01</etot>
+      <eband>1.029795786058288E+01</eband>
+      <ehart>7.731672294701922E+00</ehart>
+      <vtxc>-3.815499073664875E+01</vtxc>
+      <etxc>-3.471230509174871E+01</etxc>
+      <ewald>-1.022777941412995E+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>4.962213108585238E-01</fermi_energy>
+      <highestOccupiedLevel>4.962213108585238E-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>
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+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
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+      <wall>1.206240653991699E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.039209999999997E-01</cpu>
+      <wall>1.039388179779053E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.663999999999888E-03</cpu>
+      <wall>1.664876937866211E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.655000000000967E-03</cpu>
+      <wall>9.566068649291992E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.362999999999673E-03</cpu>
+      <wall>4.384994506835938E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 3: 2"></closed>
+</qes:espresso>

1_data_prepare/data/disp-02/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: 2">This run was terminated on:  13: 3: 2   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">6.493444578075077E-03  -3.331663034600586E-02   6.124299426100617E-03</atom>
+        <atom name="C" index="2">1.677886268363728E+00   1.672371296945610E+00   1.696722275412628E+00</atom>
+        <atom name="C" index="3">1.013046268013513E+01   1.012857825652188E+01   1.346544723771153E+01</atom>
+        <atom name="C" index="4">5.049646539382238E+00   5.061749778019142E+00   1.703598399902207E+00</atom>
+        <atom name="C" index="5">3.361271456877811E+00  -3.508446179300611E-03   3.349419836621597E+00</atom>
+        <atom name="C" index="6">5.032884777381500E+00   1.700517781517610E+00   5.081119028513911E+00</atom>
+        <atom name="C" index="7">6.739292281151337E+00   3.389290560922237E+00   3.377160468049251E+00</atom>
+        <atom name="C" index="8">8.413625347515909E+00   5.062319193582205E+00   5.084554485176106E+00</atom>
+        <atom name="C" index="9">-6.770140196919761E-04   3.399894017481805E+00   3.320820530068325E+00</atom>
+        <atom name="C" index="10">1.700694975127639E+00   5.057134757610199E+00   5.049839386419945E+00</atom>
+        <atom name="C" index="11">3.372060564982964E+00   6.703093466273485E+00   3.366175340573057E+00</atom>
+        <atom name="C" index="12">5.062238255965579E+00   8.453744493846957E+00   5.045695918723560E+00</atom>
+        <atom name="C" index="13">3.355048222810404E+00   3.360844703698243E+00   6.757951668165860E+00</atom>
+        <atom name="C" index="14">5.061702302015480E+00   5.045478789467285E+00   8.435515692794526E+00</atom>
+        <atom name="C" index="15">6.742487575037929E+00   6.758957812636899E+00   6.727386194524151E+00</atom>
+        <atom name="C" index="16">8.419624426861152E+00   8.418406573838967E+00   8.398159919772374E+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>2.709023125835363E-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">6.493444578075077E-03  -3.331663034600586E-02   6.124299426100617E-03</atom>
+        <atom name="C" index="2">1.677886268363728E+00   1.672371296945610E+00   1.696722275412628E+00</atom>
+        <atom name="C" index="3">1.013046268013513E+01   1.012857825652188E+01   1.346544723771153E+01</atom>
+        <atom name="C" index="4">5.049646539382238E+00   5.061749778019142E+00   1.703598399902207E+00</atom>
+        <atom name="C" index="5">3.361271456877811E+00  -3.508446179300611E-03   3.349419836621597E+00</atom>
+        <atom name="C" index="6">5.032884777381500E+00   1.700517781517610E+00   5.081119028513911E+00</atom>
+        <atom name="C" index="7">6.739292281151337E+00   3.389290560922237E+00   3.377160468049251E+00</atom>
+        <atom name="C" index="8">8.413625347515909E+00   5.062319193582205E+00   5.084554485176106E+00</atom>
+        <atom name="C" index="9">-6.770140196919761E-04   3.399894017481805E+00   3.320820530068325E+00</atom>
+        <atom name="C" index="10">1.700694975127639E+00   5.057134757610199E+00   5.049839386419945E+00</atom>
+        <atom name="C" index="11">3.372060564982964E+00   6.703093466273485E+00   3.366175340573057E+00</atom>
+        <atom name="C" index="12">5.062238255965579E+00   8.453744493846957E+00   5.045695918723560E+00</atom>
+        <atom name="C" index="13">3.355048222810404E+00   3.360844703698243E+00   6.757951668165860E+00</atom>
+        <atom name="C" index="14">5.061702302015480E+00   5.045478789467285E+00   8.435515692794526E+00</atom>
+        <atom name="C" index="15">6.742487575037929E+00   6.758957812636899E+00   6.727386194524151E+00</atom>
+        <atom name="C" index="16">8.419624426861152E+00   8.418406573838967E+00   8.398159919772374E+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>
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+        <fractional_translation>
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+        </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>
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+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
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+      <functional>PBE</functional>
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+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
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+      <etxc>-3.471230509174871E+01</etxc>
+      <ewald>-1.022777941412995E+02</ewald>
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+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
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+      <nelec>6.400000000000000E+01</nelec>
+      <num_of_atomic_wfc>64</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
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+      <highestOccupiedLevel>4.962213108585238E-01</highestOccupiedLevel>
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+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   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">
+  -2.246015736026978E-01  -1.981895396804910E-01  -1.954537841058563E-01
+  -1.178962152934882E-01  -1.160069980016679E-01
+  -2.621582546771972E-02  -2.207095940278358E-02  -2.130172144717427E-02
+   6.116189626559691E-02   6.169646470016042E-02
+   8.689961567789543E-02   1.454329881519733E-01   1.718663642835784E-01
+   1.745207803130568E-01   2.000583666382960E-01
+   2.016738827005842E-01   2.206225347768736E-01   2.218141301072443E-01
+   2.245348923937499E-01   2.262050963233675E-01
+   2.735677412869484E-01   2.740311327872110E-01   2.796045230409102E-01
+   3.098290754193540E-01   3.125502768615084E-01
+   3.159122713775744E-01   3.206232214050915E-01   3.497034528151332E-01
+   3.546602110549686E-01   3.629169218296123E-01
+   3.650495265735155E-01   4.445079213365449E-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">
+  -4.712151681522798E-03   1.738717658878753E-02  -1.945472200450892E-03
+   5.772160549509170E-03   4.460050714329429E-03  -1.463141076355087E-02
+  -9.691839936946197E-03  -8.245384815557989E-03   9.301456582530428E-03
+   6.603068420943965E-03  -7.623883297341753E-03  -7.833081115590310E-03
+   2.121438033987478E-03   3.755599565085269E-03   1.708440035140845E-02
+   1.005352064440336E-02  -1.055927109978896E-02  -1.116828346030890E-02
+  -2.458948947893948E-03  -1.104688604959509E-02   4.459756300809931E-03
+   6.561859482619492E-03   3.130538024411277E-04  -1.642197397522394E-02
+   4.565952676459381E-03  -1.392468941127636E-02   2.092303502748709E-02
+  -8.024765500445372E-03  -4.060918629166538E-03   8.906502393212906E-04
+  -4.628000443788345E-04   2.312673780703853E-02   1.767233577140886E-03
+  -2.417500045746233E-03  -7.101873514137344E-03  -5.266246487909772E-03
+   6.045368261786952E-03   2.320134716636348E-03  -7.257060641867248E-03
+  -7.433311667897720E-03   1.196499458524504E-02  -1.090472919099644E-02
+  -5.105349865932969E-03  -2.727755341181482E-03   3.053404012819680E-03
+  -1.416700378945735E-03   1.962914378482257E-03   1.794832174438063E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>9.305730000000001E+00</cpu>
+      <wall>1.060518598556519E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.909820000000000E-01</cpu>
+      <wall>4.749000072479248E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.037600000000000E-02</cpu>
+      <wall>1.489496231079102E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.107000000000004E-03</cpu>
+      <wall>1.208066940307617E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.390000000000004E-03</cpu>
+      <wall>3.717899322509766E-03</wall>
+    </partial>
+    <partial label="fft" calls="130">
+      <cpu>3.085900000001018E-02</cpu>
+      <wall>3.848600387573242E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="38879">
+      <cpu>2.420393999999985E+00</cpu>
+      <wall>3.000604867935181E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>7.598000000000001E-03</cpu>
+      <wall>9.647846221923828E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="12">
+      <cpu>5.618199999999973E-02</cpu>
+      <wall>6.192803382873535E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="13">
+      <cpu>5.790099999999931E-02</cpu>
+      <wall>6.344699859619141E-02</wall>
+    </partial>
+    <partial label="v_h" calls="12">
+      <cpu>3.386000000000777E-03</cpu>
+      <wall>4.047870635986328E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.671840000000000E-01</cpu>
+      <wall>4.436290264129639E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="336">
+      <cpu>1.531169999999982E-01</cpu>
+      <wall>1.670448780059814E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="336">
+      <cpu>1.510880000000050E-01</cpu>
+      <wall>1.652400493621826E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>3.536999999999901E-03</cpu>
+      <wall>6.129026412963867E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>3.487000000000018E-03</cpu>
+      <wall>6.062030792236328E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.484330000000000E-01</cpu>
+      <wall>4.136497974395752E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.483659999999999E-01</cpu>
+      <wall>4.135725498199463E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.481799999999999E-01</cpu>
+      <wall>4.133474826812744E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.885590000000000E-01</cpu>
+      <wall>3.515000343322754E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="714">
+      <cpu>5.965303999999998E+00</cpu>
+      <wall>7.030673265457153E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="714">
+      <cpu>5.961548000000018E+00</cpu>
+      <wall>7.027070999145508E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="714">
+      <cpu>5.924252000000021E+00</cpu>
+      <wall>6.985077381134033E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="714">
+      <cpu>4.432633999999988E+00</cpu>
+      <wall>5.421062231063843E+00</wall>
+    </partial>
+    <partial label="fftw" calls="38738">
+      <cpu>4.701721000000022E+00</cpu>
+      <wall>5.752687692642212E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="714">
+      <cpu>6.815750000000005E-01</cpu>
+      <wall>7.424008846282959E-01</wall>
+    </partial>
+    <partial label="calbec" calls="770">
+      <cpu>7.385230000000007E-01</cpu>
+      <wall>8.000786304473877E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="714">
+      <cpu>8.017120000000197E-01</cpu>
+      <wall>8.138582706451416E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.858000000000016E-02</cpu>
+      <wall>2.990317344665527E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>2.072500000000005E-02</cpu>
+      <wall>2.083849906921387E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="700">
+      <cpu>6.735070000000132E-01</cpu>
+      <wall>6.825857162475586E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.006000000000001E-02</cpu>
+      <wall>1.082777976989746E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>8.774277999999999E+00</cpu>
+      <wall>9.978078842163086E+00</wall>
+    </partial>
+    <partial label="c_bands" calls="11">
+      <cpu>7.956402000000000E+00</cpu>
+      <wall>8.996939659118652E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="154">
+      <cpu>7.605048000000003E+00</cpu>
+      <wall>8.639347076416016E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="154">
+      <cpu>1.317780000000006E-01</cpu>
+      <wall>1.342816352844238E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="546">
+      <cpu>1.549989999999983E-01</cpu>
+      <wall>1.586534976959229E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="546">
+      <cpu>1.808300000000607E-02</cpu>
+      <wall>1.860952377319336E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="546">
+      <cpu>4.692139999999991E-01</cpu>
+      <wall>4.795300960540771E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="686">
+      <cpu>6.572909999999865E-01</cpu>
+      <wall>6.653332710266113E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="415">
+      <cpu>3.365870000000015E-01</cpu>
+      <wall>3.403184413909912E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="11">
+      <cpu>7.457639999999994E-01</cpu>
+      <wall>8.926219940185547E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="11">
+      <cpu>6.399999999828765E-05</cpu>
+      <wall>6.413459777832031E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="11">
+      <cpu>7.405599999999986E-01</cpu>
+      <wall>8.866586685180664E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="154">
+      <cpu>1.031000000001292E-02</cpu>
+      <wall>1.268362998962402E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="154">
+      <cpu>6.127800000000327E-02</cpu>
+      <wall>6.889748573303223E-02</wall>
+    </partial>
+    <partial label="ffts" calls="11">
+      <cpu>2.232999999998597E-03</cpu>
+      <wall>2.644062042236328E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="11">
+      <cpu>1.911000000001550E-03</cpu>
+      <wall>2.179145812988281E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="11">
+      <cpu>1.368699999999912E-02</cpu>
+      <wall>1.487302780151367E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.196450000000002E-01</cpu>
+      <wall>1.206309795379639E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.196370000000009E-01</cpu>
+      <wall>1.206240653991699E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.039209999999997E-01</cpu>
+      <wall>1.039388179779053E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.663999999999888E-03</cpu>
+      <wall>1.664876937866211E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.655000000000967E-03</cpu>
+      <wall>9.566068649291992E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.362999999999673E-03</cpu>
+      <wall>4.384994506835938E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 3: 2"></closed>
+</qes:espresso>

1_data_prepare/data/disp-02/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    -0.002498702657   0.003407264388  -0.002443938653
+  C     0.125448327122   0.126266492863   0.122653938086
+  C     0.998683856285   0.998963417270   0.503926965468
+  C     0.127265238204   0.125469679450   0.623663450979
+  C    -0.001139360405   0.498037776514   0.000618869862
+  C     0.129716810310   0.624085376482   0.122561086585
+  C     0.002014548703   0.498999289327   0.500798832003
+  C     0.128566795524   0.625745053555   0.622446368495
+  C     0.498571242768  -0.005915636107   0.005815198655
+  C     0.623550795085   0.125610944892   0.126693239309
+  C     0.496777401768   0.002606753299   0.497650495865
+  C     0.625844563015   0.122702478705   0.628298677929
+  C     0.501713118415   0.500853189737  -0.003119782400
+  C     0.624516058480   0.626922874610   0.123998771338
+  C     0.500237614728   0.497794196054   0.502477958556
+  C     0.622858198830   0.623038871683   0.626042535251
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-02/scf/pw.out

@@ -0,0 +1,520 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 2:51 
+
+     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
+     10967 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) = (   0.0013623  -0.0069900   0.0012849  )
+         2           C   tau(   2) = (   0.3520266   0.3508696   0.3559785  )
+         3           C   tau(   3) = (   2.1254080   2.1250126   2.8250999  )
+         4           C   tau(   4) = (   1.0594342   1.0619735   0.3574211  )
+         5           C   tau(   5) = (   0.7052070  -0.0007361   0.7027205  )
+         6           C   tau(   6) = (   1.0559176   0.3567748   1.0660373  )
+         7           C   tau(   7) = (   1.4139281   0.7110855   0.7085406  )
+         8           C   tau(   8) = (   1.7652092   1.0620930   1.0667580  )
+         9           C   tau(   9) = (  -0.0001420   0.7133101   0.6967202  )
+        10           C   tau(  10) = (   0.3568120   1.0610053   1.0594747  )
+        11           C   tau(  11) = (   0.7074706   1.4063334   0.7062358  )
+        12           C   tau(  12) = (   1.0620760   1.7736264   1.0586054  )
+        13           C   tau(  13) = (   0.7039013   0.7051175   1.4178429  )
+        14           C   tau(  14) = (   1.0619636   1.0585598   1.7698019  )
+        15           C   tau(  15) = (   1.4145984   1.4180540   1.4114301  )
+        16           C   tau(  16) = (   1.7664679   1.7662124   1.7619645  )
+
+     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              =    -192.47444686 Ry
+     estimated scf accuracy    <       0.86181193 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              =    -192.52499835 Ry
+     estimated scf accuracy    <       0.03001572 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.69E-05,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        2.8 secs
+
+     total energy              =    -192.53689315 Ry
+     estimated scf accuracy    <       0.00067126 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        4.0 secs
+
+     total energy              =    -192.53761838 Ry
+     estimated scf accuracy    <       0.00008709 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.36E-07,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        4.9 secs
+
+     total energy              =    -192.53764074 Ry
+     estimated scf accuracy    <       0.00000679 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.06E-08,  avg # of iterations =  4.1
+
+     total cpu time spent up to now is        5.9 secs
+
+     total energy              =    -192.53764388 Ry
+     estimated scf accuracy    <       0.00000059 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  9.23E-10,  avg # of iterations =  4.4
+
+     total cpu time spent up to now is        6.8 secs
+
+     total energy              =    -192.53764409 Ry
+     estimated scf accuracy    <       0.00000003 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.22E-11,  avg # of iterations =  5.0
+
+     total cpu time spent up to now is        7.9 secs
+
+     total energy              =    -192.53764410 Ry
+     estimated scf accuracy    <       0.00000002 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.92E-11,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        8.7 secs
+
+     total energy              =    -192.53764411 Ry
+     estimated scf accuracy    <          4.3E-10 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  6.69E-13,  avg # of iterations =  4.9
+
+     total cpu time spent up to now is        9.7 secs
+
+     total energy              =    -192.53764411 Ry
+     estimated scf accuracy    <          3.4E-10 Ry
+
+     iteration # 11     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.26E-13,  avg # of iterations =  2.1
+
+     total cpu time spent up to now is       10.5 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1350  -2.4372  -2.3917  -2.3500  -2.2777  -0.1151  -0.0557  -0.0003
+     0.0072   0.4846   0.5340   0.5779   0.5993   0.6500   0.6849   6.9809
+     7.0144   7.0363   7.0608   7.0852   7.1051  10.3728  10.4535  10.4845
+    10.5179  10.5738  10.6251  10.6756  10.7456  13.2372  13.3858  13.5029
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3689  -5.1228  -2.4466  -2.3874  -2.3185  -1.5889  -1.5353  -1.4582
+     1.2546   1.3243   1.3838   3.0350   3.1046   3.1799   4.0042   5.6990
+     5.7196   5.7886   7.6590   7.6782   7.7377   8.3468   8.3744   8.4843
+     9.3174   9.3458   9.4154   9.6715  10.9613  11.1064  12.2524  12.4056
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1142  -4.1222  -3.5450  -3.4765  -3.4430  -3.3253   1.0434   1.1113
+     1.1286   1.1962   2.7107   2.7784   2.8318   2.9350   5.4824   5.5183
+     5.5632   5.5973   6.1700   7.5701   7.6335   7.6954   7.7976   8.0414
+     8.0718  10.3141  10.3858  10.3948  10.4702  10.7804  10.8298  11.1835
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1089  -5.3648  -5.3531  -3.2145  -3.1399  -0.7507  -0.5955  -0.5291
+     1.5740   1.6676   2.4139   3.9726   4.5850   4.7006   5.5235   5.5495
+     5.9751   6.0290   6.1518   6.2020   7.3573   7.4570   7.7035   8.4744
+     8.5318   8.6474   8.6859   9.4960   9.5189   9.9212  10.0091  11.9761
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3688  -5.1231  -2.4527  -2.3739  -2.3296  -1.5842  -1.5100  -1.4819
+     1.2672   1.3095   1.3774   3.0462   3.1292   3.1497   4.0058   5.6860
+     5.7352   5.7830   7.6419   7.6982   7.7341   8.3315   8.3963   8.4868
+     9.3057   9.3791   9.4066   9.6590  10.9443  11.0946  12.2651  12.4214
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3696  -5.1195  -2.4440  -2.3726  -2.3538  -1.5933  -1.5170  -1.4933
+     1.3081   1.3455   1.3989   3.0973   3.1665   3.2004   3.9456   5.6122
+     5.6459   5.6957   7.6932   7.7407   7.7613   8.2511   8.3156   8.3707
+     9.3343   9.4335   9.4681   9.6149  11.0161  11.1125  12.3381  12.4528
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3689  -5.1225  -2.4300  -2.4116  -2.3223  -1.5704  -1.5531  -1.4677
+     1.2708   1.3591   1.3848   3.0836   3.1294   3.1972   3.9692   5.6276
+     5.6755   5.7409   7.6906   7.7083   7.7556   8.2564   8.3415   8.4373
+     9.3559   9.3934   9.4470   9.6160  10.9723  11.1386  12.2824  12.4575
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1148  -4.1209  -3.5052  -3.4820  -3.4232  -3.3817   1.0225   1.1148
+     1.1432   1.1966   2.7480   2.7960   2.8279   2.8820   5.4942   5.5247
+     5.5614   5.5926   6.1718   7.6085   7.6617   7.6822   7.7608   8.0383
+     8.0527  10.2826  10.3370  10.4457  10.5141  10.7767  10.8220  11.1716
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1144  -4.1218  -3.5284  -3.5035  -3.4024  -3.3557   1.0532   1.0960
+     1.1343   1.1912   2.7230   2.7569   2.8803   2.8948   5.5077   5.5314
+     5.5525   5.5797   6.1763   7.5879   7.6202   7.7437   7.7630   8.0040
+     8.0886  10.2648  10.3421  10.4095  10.5419  10.7537  10.8843  11.1457
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1119  -5.3613  -5.3509  -3.2068  -3.1555  -0.7164  -0.5946  -0.5670
+     1.6075   1.6676   2.3957   3.9654   4.6383   4.7032   5.5016   5.5192
+     6.0154   6.0382   6.1049   6.1760   7.3984   7.4608   7.6536   8.4703
+     8.5243   8.6249   8.6888   9.5248   9.5671   9.8638  10.0028  12.0286
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1078  -5.4184  -5.2991  -3.2024  -3.1527  -0.7385  -0.6227  -0.5175
+     1.5656   1.6742   2.4176   3.9780   4.6263   4.6539   5.4634   5.5981
+     6.0115   6.0467   6.1054   6.2143   7.3677   7.4621   7.6813   8.4750
+     8.5471   8.6503   8.6734   9.4279   9.5922   9.8985  10.0138  11.9813
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1116  -5.4175  -5.2924  -3.2158  -3.1475  -0.7212  -0.6284  -0.5352
+     1.6058   1.6757   2.3969   3.9724   4.6242   4.7087   5.4580   5.5551
+     5.9875   6.0469   6.1007   6.2138   7.3909   7.4635   7.6537   8.4741
+     8.5323   8.6272   8.6850   9.4329   9.6390   9.8629  10.0146  12.0182
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1086  -5.3949  -5.3227  -3.2147  -3.1370  -0.7398  -0.6025  -0.5242
+     1.5627   1.6125   2.4505   3.9850   4.5498   4.6479   5.5234   5.6250
+     6.0107   6.0836   6.1164   6.1992   7.3729   7.4136   7.7394   8.5043
+     8.5514   8.6347   8.7052   9.4290   9.5081   9.9590  10.0108  11.9022
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1117  -5.3930  -5.3186  -3.2081  -3.1567  -0.7134  -0.6006  -0.5796
+     1.6643   1.6788   2.3647   3.9574   4.6767   4.7490   5.4439   5.4878
+     6.0034   6.0359   6.1099   6.1554   7.4442   7.4568   7.6084   8.4309
+     8.5049   8.5964   8.7246   9.5159   9.6508   9.8755   9.9335  12.0957
+
+     highest occupied level (ev):    13.5029
+
+!    total energy              =    -192.53764411 Ry
+     estimated scf accuracy    <          5.4E-12 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.97920977 Ry
+     hartree contribution      =      15.46334459 Ry
+     xc contribution           =     -69.42461018 Ry
+     ewald contribution        =    -204.55558828 Ry
+
+     convergence has been achieved in  11 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =    -0.00942430    0.03477435   -0.00389094
+     atom    2 type  1   force =     0.01154432    0.00892010   -0.02926282
+     atom    3 type  1   force =    -0.01938368   -0.01649077    0.01860291
+     atom    4 type  1   force =     0.01320614   -0.01524777   -0.01566616
+     atom    5 type  1   force =     0.00424288    0.00751120    0.03416880
+     atom    6 type  1   force =     0.02010704   -0.02111854   -0.02233657
+     atom    7 type  1   force =    -0.00491790   -0.02209377    0.00891951
+     atom    8 type  1   force =     0.01312372    0.00062611   -0.03284395
+     atom    9 type  1   force =     0.00913191   -0.02784938    0.04184607
+     atom   10 type  1   force =    -0.01604953   -0.00812184    0.00178130
+     atom   11 type  1   force =    -0.00092560    0.04625348    0.00353447
+     atom   12 type  1   force =    -0.00483500   -0.01420375   -0.01053249
+     atom   13 type  1   force =     0.01209074    0.00464027   -0.01451412
+     atom   14 type  1   force =    -0.01486662    0.02392999   -0.02180946
+     atom   15 type  1   force =    -0.01021070   -0.00545551    0.00610681
+     atom   16 type  1   force =    -0.00283340    0.00392583    0.03589664
+     The non-local contrib.  to forces
+     atom    1 type  1   force =    -0.00542991    0.02627656   -0.00059132
+     atom    2 type  1   force =     0.00759755    0.00978197   -0.01660077
+     atom    3 type  1   force =    -0.01520054   -0.00978834    0.01105286
+     atom    4 type  1   force =     0.00809073   -0.00928772   -0.01338944
+     atom    5 type  1   force =     0.00308812    0.00583481    0.02142759
+     atom    6 type  1   force =     0.01470230   -0.01584949   -0.01629915
+     atom    7 type  1   force =    -0.00574564   -0.01439422    0.00351931
+     atom    8 type  1   force =     0.00868820   -0.00008181   -0.02631756
+     atom    9 type  1   force =     0.00227781   -0.02278614    0.03384060
+     atom   10 type  1   force =    -0.01330715   -0.00358027    0.00075857
+     atom   11 type  1   force =    -0.00056426    0.03152404    0.00002802
+     atom   12 type  1   force =    -0.00405068   -0.01596401    0.00003769
+     atom   13 type  1   force =     0.01037640    0.00443248   -0.01519620
+     atom   14 type  1   force =    -0.00980671    0.01387695   -0.01328006
+     atom   15 type  1   force =    -0.00146525   -0.00773292    0.00722586
+     atom   16 type  1   force =     0.00060178    0.00734026    0.02357280
+     The ionic contribution  to forces
+     atom    1 type  1   force =     0.00334915    0.08023964   -0.13077391
+     atom    2 type  1   force =     0.06392864    0.03985859   -0.13942564
+     atom    3 type  1   force =    -0.05205607   -0.13441461    0.02844766
+     atom    4 type  1   force =     0.03643754   -0.06085137   -0.04882094
+     atom    5 type  1   force =     0.09190102   -0.00098970    0.04930704
+     atom    6 type  1   force =     0.13115416   -0.09456572   -0.08402103
+     atom    7 type  1   force =     0.07943752   -0.18742945    0.03283397
+     atom    8 type  1   force =     0.04351242   -0.05836366   -0.05725501
+     atom    9 type  1   force =     0.05746932   -0.04537150    0.10745017
+     atom   10 type  1   force =    -0.05521724    0.00009418    0.03220157
+     atom   11 type  1   force =    -0.05099562    0.23876309    0.08569546
+     atom   12 type  1   force =    -0.06198447   -0.02408748   -0.07499226
+     atom   13 type  1   force =     0.01246955    0.09447381    0.02467235
+     atom   14 type  1   force =    -0.06856164    0.14525391   -0.10139799
+     atom   15 type  1   force =    -0.18422189    0.00715817    0.02135874
+     atom   16 type  1   force =    -0.04662239    0.00023210    0.25471982
+     The local contribution  to forces
+     atom    1 type  1   force =    -0.00772028   -0.07046925    0.12692424
+     atom    2 type  1   force =    -0.05945518   -0.03979984    0.12532051
+     atom    3 type  1   force =     0.04691689    0.12683322   -0.01986352
+     atom    4 type  1   force =    -0.03086127    0.05421907    0.04565082
+     atom    5 type  1   force =    -0.09020930    0.00262035   -0.03521074
+     atom    6 type  1   force =    -0.12464672    0.08810884    0.07703148
+     atom    7 type  1   force =    -0.07837486    0.17834422   -0.02733908
+     atom    8 type  1   force =    -0.03845080    0.05908548    0.04942260
+     atom    9 type  1   force =    -0.04991849    0.03912342   -0.09725667
+     atom   10 type  1   force =     0.05162374   -0.00536418   -0.03099534
+     atom   11 type  1   force =     0.05042644   -0.22134866   -0.08194839
+     atom   12 type  1   force =     0.06103213    0.02497992    0.06361927
+     atom   13 type  1   force =    -0.01034671   -0.09321902   -0.02436838
+     atom   14 type  1   force =     0.06270693   -0.13382998    0.09131065
+     atom   15 type  1   force =     0.17426031   -0.00538932   -0.02205272
+     atom   16 type  1   force =     0.04314593   -0.00351078   -0.24004221
+     The core correction contribution to forces
+     atom    1 type  1   force =     0.00037692   -0.00127224    0.00055017
+     atom    2 type  1   force =    -0.00052668   -0.00092002    0.00144259
+     atom    3 type  1   force =     0.00095524    0.00087938   -0.00103334
+     atom    4 type  1   force =    -0.00046151    0.00067225    0.00089376
+     atom    5 type  1   force =    -0.00053675    0.00004570   -0.00135547
+     atom    6 type  1   force =    -0.00110246    0.00118831    0.00095227
+     atom    7 type  1   force =    -0.00023534    0.00138587   -0.00009440
+     atom    8 type  1   force =    -0.00062656   -0.00001405    0.00130681
+     atom    9 type  1   force =    -0.00069635    0.00118572   -0.00218907
+     atom   10 type  1   force =     0.00085156    0.00072881   -0.00018412
+     atom   11 type  1   force =     0.00020736   -0.00268583   -0.00024103
+     atom   12 type  1   force =     0.00016781    0.00086737    0.00080303
+     atom   13 type  1   force =    -0.00040794   -0.00104667    0.00037810
+     atom   14 type  1   force =     0.00079559   -0.00137079    0.00155744
+     atom   15 type  1   force =     0.00121635    0.00050758   -0.00042423
+     atom   16 type  1   force =     0.00004124   -0.00013659   -0.00235388
+     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 =    -0.00000017   -0.00000034   -0.00000012
+     atom    2 type  1   force =    -0.00000001   -0.00000058    0.00000050
+     atom    3 type  1   force =     0.00000080   -0.00000040   -0.00000075
+     atom    4 type  1   force =     0.00000065    0.00000002   -0.00000036
+     atom    5 type  1   force =    -0.00000022    0.00000007    0.00000037
+     atom    6 type  1   force =    -0.00000024   -0.00000046   -0.00000015
+     atom    7 type  1   force =     0.00000042   -0.00000017   -0.00000029
+     atom    8 type  1   force =     0.00000046    0.00000017   -0.00000079
+     atom    9 type  1   force =    -0.00000038   -0.00000087    0.00000104
+     atom   10 type  1   force =    -0.00000043   -0.00000035    0.00000063
+     atom   11 type  1   force =     0.00000048    0.00000086    0.00000040
+     atom   12 type  1   force =     0.00000022    0.00000047   -0.00000023
+     atom   13 type  1   force =    -0.00000055   -0.00000032    0.00000000
+     atom   14 type  1   force =    -0.00000079   -0.00000008    0.00000050
+     atom   15 type  1   force =    -0.00000022    0.00000101   -0.00000085
+     atom   16 type  1   force =     0.00000005    0.00000085    0.00000011
+
+     Total force =     0.130458     Total SCF correction =     0.000003
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.39s CPU      0.47s WALL (       1 calls)
+     electrons    :      8.77s CPU      9.98s WALL (       1 calls)
+     forces       :      0.12s CPU      0.12s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.37s CPU      0.44s 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      :      7.96s CPU      9.00s WALL (      11 calls)
+     sum_band     :      0.75s CPU      0.89s WALL (      11 calls)
+     v_of_rho     :      0.06s 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      :      7.61s CPU      8.64s WALL (     154 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.67s CPU      0.68s WALL (     700 calls)
+     h_psi        :      5.96s CPU      7.03s WALL (     714 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     546 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.68s CPU      0.74s WALL (     714 calls)
+     vloc_psi     :      4.43s CPU      5.42s WALL (     714 calls)
+     add_vuspsi   :      0.80s CPU      0.81s WALL (     714 calls)
+
+     General routines
+     calbec       :      0.74s CPU      0.80s WALL (     770 calls)
+     fft          :      0.03s CPU      0.04s WALL (     130 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      11 calls)
+     fftw         :      4.70s CPU      5.75s WALL (   38738 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :      9.32s CPU     10.65s WALL
+
+ 
+   This run was terminated on:  13: 3: 2   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-02/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-02/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:40: 4 
+
+     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
+     14263 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: 4   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-03/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-03/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-03/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-03/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-03/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-03/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+2.961202769296113809e-03 8.894041280969084973e-01 1.780072853691677892e+00 2.679290506849631548e+00 1.786075502761846234e+00 2.674984859533648951e+00 3.565076388066745317e+00 4.447063216774369998e+00 7.910319463638140758e-03 8.777314888079650324e-01 1.773594635609531789e+00 2.670215241748489898e+00 1.772876961726900458e+00 2.690749342323881521e+00 3.575135169881683339e+00 4.471821424675914258e+00
+2.610552718983851980e-03 8.775962920173513426e-01 1.775477226169193123e+00 2.694111857283693734e+00 -7.444591562098634534e-04 8.923523015283651993e-01 1.786515472275601146e+00 2.686678226424157767e+00 1.774406124313723687e+00 2.681118569218944980e+00 3.561337020420388022e+00 4.443243362840683552e+00 1.788235923159608554e+00 2.667417465364488649e+00 3.554691354556386074e+00 4.442675164806356491e+00
+5.113456795222697833e-05 8.875435462054591662e-01 -1.612857115990291466e-03 8.934957775533971525e-01 1.764312286714805778e+00 2.699882419395568611e+00 1.783152881160338321e+00 2.682769328609881487e+00 1.797527941955906483e+00 2.697154554527899428e+00 1.784496512505932220e+00 2.675935628034238789e+00 3.557805755377720924e+00 4.455529381979630443e+00 3.569274597057436438e+00 4.460596335724543060e+00

1_data_prepare/data/disp-03/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-03/reconstruction/hpro.log

@@ -0,0 +1,59 @@
+
+==============================================================================
+Program HPRO
+Author: Xiaoxun Gong (xiaoxun.gong@gmail.com)
+==============================================================================
+
+Structure information:
+Primitive lattice vectors (angstrom):
+a = (   0.0000000    3.5670000    3.5670000)
+b = (   3.5670000    0.0000000    3.5670000)
+c = (   3.5670000    3.5670000    0.0000000)
+Atomic species and numbers in unit cell: C: 16.
+
+Atomic orbital basis:
+Format: siesta
+Element C:
+Orbital 1: l = 0, cutoff =  4.493 a.u., norm =  1.000
+Orbital 2: l = 0, cutoff =  4.502 a.u., norm =  1.000
+Orbital 3: l = 1, cutoff =  5.468 a.u., norm =  1.000
+Orbital 4: l = 1, cutoff =  5.479 a.u., norm =  1.000
+Orbital 5: l = 2, cutoff =  5.446 a.u., norm =  1.000
+
+Real space grid dimensions: (   48    48    48)
+
+Pseudopotential projectors:
+Format: qe
+Element C:
+Orbital 1: l = 0, cutoff =  1.310 a.u., norm =  1.000
+Orbital 2: l = 0, cutoff =  1.310 a.u., norm =  1.000
+Orbital 3: l = 1, cutoff =  1.310 a.u., norm =  1.000
+Orbital 4: l = 1, cutoff =  1.310 a.u., norm =  1.000
+
+IO done, total wall time = 0:00:00
+
+===============================================
+Reconstructing PW Hamiltonian to AOs in real space
+===============================================
+
+Calculating overlap
+
+Writing overlap matrices to disk
+
+Constructing Hamiltonian operator with 1184 blocks
+ 10%|████                                    | 119/1184 [00:18<02:44,  6.46it/s]
+ 20%|████████                                | 238/1184 [00:32<02:05,  7.51it/s]
+ 30%|████████████                            | 357/1184 [00:47<01:48,  7.65it/s]
+ 40%|████████████████                        | 476/1184 [01:02<01:31,  7.78it/s]
+ 50%|████████████████████                    | 595/1184 [01:18<01:17,  7.61it/s]
+ 60%|████████████████████████                | 714/1184 [01:33<01:00,  7.77it/s]
+ 70%|████████████████████████████▏           | 833/1184 [01:51<00:47,  7.40it/s]
+ 80%|████████████████████████████████▏       | 952/1184 [02:07<00:31,  7.33it/s]
+ 90%|████████████████████████████████████▏   | 1071/1184 [02:21<00:14,  7.64it/s]
+100%|████████████████████████████████████████| 1184/1184 [02:36<00:00,  7.57it/s]
+Done, elapsed time: 156.4s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:40
+

1_data_prepare/data/disp-03/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: 3:14">This run was terminated on:  13: 3:14   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">5.595862227649496E-03   4.933229667660298E-03   9.663032883055831E-05</atom>
+        <atom name="C" index="2">1.680730214471624E+00   1.658416638179928E+00   1.677214224267993E+00</atom>
+        <atom name="C" index="3">1.010450324709871E+01   1.009581876971943E+01   1.347825829223398E+01</atom>
+        <atom name="C" index="4">5.063125261004531E+00   5.091133554092965E+00   1.688462311334342E+00</atom>
+        <atom name="C" index="5">3.375193534622707E+00  -1.406823914747596E-03   3.334067016745393E+00</atom>
+        <atom name="C" index="6">5.054988766796533E+00   1.686301454819197E+00   5.102038336058241E+00</atom>
+        <atom name="C" index="7">6.737017979829153E+00   3.376024956506027E+00   3.369670580235670E+00</atom>
+        <atom name="C" index="8">8.403731529885212E+00   5.077086027671443E+00   5.069699281360974E+00</atom>
+        <atom name="C" index="9">1.494833732906957E-02   3.353141605334014E+00   3.396835508135965E+00</atom>
+        <atom name="C" index="10">1.658672123086851E+00   5.066579798217685E+00   5.096883418558702E+00</atom>
+        <atom name="C" index="11">3.351608113931455E+00   6.729951599105579E+00   3.372209675488672E+00</atom>
+        <atom name="C" index="12">5.045975495472786E+00   8.396513052121957E+00   5.056785458868705E+00</atom>
+        <atom name="C" index="13">3.350251906847892E+00   3.379276137484299E+00   6.723278475308394E+00</atom>
+        <atom name="C" index="14">5.084779321735552E+00   5.040688464354561E+00   8.419730263432399E+00</atom>
+        <atom name="C" index="15">6.756026322587038E+00   6.717393110719866E+00   6.744951445027271E+00</atom>
+        <atom name="C" index="16">8.450517762107156E+00   8.395439313453643E+00   8.429305418286500E+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>3.686708570257499E-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">5.595862227649496E-03   4.933229667660298E-03   9.663032883055831E-05</atom>
+        <atom name="C" index="2">1.680730214471624E+00   1.658416638179928E+00   1.677214224267993E+00</atom>
+        <atom name="C" index="3">1.010450324709871E+01   1.009581876971943E+01   1.347825829223398E+01</atom>
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+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.113600000000005E-02</cpu>
+      <wall>3.277897834777832E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.904199999999995E-02</cpu>
+      <wall>2.037096023559570E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="709">
+      <cpu>7.033919999999814E-01</cpu>
+      <wall>7.113475799560547E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.030999999999987E-02</cpu>
+      <wall>1.031827926635742E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>9.129951999999999E+00</cpu>
+      <wall>1.031199288368225E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="11">
+      <cpu>8.310701999999999E+00</cpu>
+      <wall>9.305190086364746E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="154">
+      <cpu>7.954269999999997E+00</cpu>
+      <wall>8.939650058746338E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="154">
+      <cpu>1.314460000000057E-01</cpu>
+      <wall>1.354713439941406E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="555">
+      <cpu>1.547590000000039E-01</cpu>
+      <wall>1.587550640106201E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="555">
+      <cpu>1.884099999998945E-02</cpu>
+      <wall>1.956820487976074E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="555">
+      <cpu>5.250929999999858E-01</cpu>
+      <wall>5.365350246429443E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="695">
+      <cpu>6.888649999999998E-01</cpu>
+      <wall>6.946609020233154E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="434">
+      <cpu>3.429749999999885E-01</cpu>
+      <wall>3.499412536621094E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="11">
+      <cpu>7.460500000000003E-01</cpu>
+      <wall>9.151148796081543E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="11">
+      <cpu>6.199999999978445E-05</cpu>
+      <wall>6.413459777832031E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="11">
+      <cpu>7.402319999999971E-01</cpu>
+      <wall>9.088244438171387E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="154">
+      <cpu>1.030399999999609E-02</cpu>
+      <wall>1.229643821716309E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="154">
+      <cpu>5.638700000000263E-02</cpu>
+      <wall>6.307792663574219E-02</wall>
+    </partial>
+    <partial label="ffts" calls="11">
+      <cpu>2.437999999999718E-03</cpu>
+      <wall>2.659082412719727E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="11">
+      <cpu>2.190000000002357E-03</cpu>
+      <wall>2.390146255493164E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="11">
+      <cpu>1.410700000000098E-02</cpu>
+      <wall>1.509618759155273E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.214680000000001E-01</cpu>
+      <wall>1.224999427795410E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.214610000000000E-01</cpu>
+      <wall>1.224930286407471E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.060520000000000E-01</cpu>
+      <wall>1.060879230499268E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.622000000001123E-03</cpu>
+      <wall>1.624107360839844E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.578999999999226E-03</cpu>
+      <wall>9.576082229614258E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.176999999998543E-03</cpu>
+      <wall>4.179000854492188E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 3:14"></closed>
+</qes:espresso>

1_data_prepare/data/disp-03/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: 3:14">This run was terminated on:  13: 3:14   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">5.595862227649496E-03   4.933229667660298E-03   9.663032883055831E-05</atom>
+        <atom name="C" index="2">1.680730214471624E+00   1.658416638179928E+00   1.677214224267993E+00</atom>
+        <atom name="C" index="3">1.010450324709871E+01   1.009581876971943E+01   1.347825829223398E+01</atom>
+        <atom name="C" index="4">5.063125261004531E+00   5.091133554092965E+00   1.688462311334342E+00</atom>
+        <atom name="C" index="5">3.375193534622707E+00  -1.406823914747596E-03   3.334067016745393E+00</atom>
+        <atom name="C" index="6">5.054988766796533E+00   1.686301454819197E+00   5.102038336058241E+00</atom>
+        <atom name="C" index="7">6.737017979829153E+00   3.376024956506027E+00   3.369670580235670E+00</atom>
+        <atom name="C" index="8">8.403731529885212E+00   5.077086027671443E+00   5.069699281360974E+00</atom>
+        <atom name="C" index="9">1.494833732906957E-02   3.353141605334014E+00   3.396835508135965E+00</atom>
+        <atom name="C" index="10">1.658672123086851E+00   5.066579798217685E+00   5.096883418558702E+00</atom>
+        <atom name="C" index="11">3.351608113931455E+00   6.729951599105579E+00   3.372209675488672E+00</atom>
+        <atom name="C" index="12">5.045975495472786E+00   8.396513052121957E+00   5.056785458868705E+00</atom>
+        <atom name="C" index="13">3.350251906847892E+00   3.379276137484299E+00   6.723278475308394E+00</atom>
+        <atom name="C" index="14">5.084779321735552E+00   5.040688464354561E+00   8.419730263432399E+00</atom>
+        <atom name="C" index="15">6.756026322587038E+00   6.717393110719866E+00   6.744951445027271E+00</atom>
+        <atom name="C" index="16">8.450517762107156E+00   8.395439313453643E+00   8.429305418286500E+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>3.686708570257499E-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">5.595862227649496E-03   4.933229667660298E-03   9.663032883055831E-05</atom>
+        <atom name="C" index="2">1.680730214471624E+00   1.658416638179928E+00   1.677214224267993E+00</atom>
+        <atom name="C" index="3">1.010450324709871E+01   1.009581876971943E+01   1.347825829223398E+01</atom>
+        <atom name="C" index="4">5.063125261004531E+00   5.091133554092965E+00   1.688462311334342E+00</atom>
+        <atom name="C" index="5">3.375193534622707E+00  -1.406823914747596E-03   3.334067016745393E+00</atom>
+        <atom name="C" index="6">5.054988766796533E+00   1.686301454819197E+00   5.102038336058241E+00</atom>
+        <atom name="C" index="7">6.737017979829153E+00   3.376024956506027E+00   3.369670580235670E+00</atom>
+        <atom name="C" index="8">8.403731529885212E+00   5.077086027671443E+00   5.069699281360974E+00</atom>
+        <atom name="C" index="9">1.494833732906957E-02   3.353141605334014E+00   3.396835508135965E+00</atom>
+        <atom name="C" index="10">1.658672123086851E+00   5.066579798217685E+00   5.096883418558702E+00</atom>
+        <atom name="C" index="11">3.351608113931455E+00   6.729951599105579E+00   3.372209675488672E+00</atom>
+        <atom name="C" index="12">5.045975495472786E+00   8.396513052121957E+00   5.056785458868705E+00</atom>
+        <atom name="C" index="13">3.350251906847892E+00   3.379276137484299E+00   6.723278475308394E+00</atom>
+        <atom name="C" index="14">5.084779321735552E+00   5.040688464354561E+00   8.419730263432399E+00</atom>
+        <atom name="C" index="15">6.756026322587038E+00   6.717393110719866E+00   6.744951445027271E+00</atom>
+        <atom name="C" index="16">8.450517762107156E+00   8.395439313453643E+00   8.429305418286500E+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">
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+   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
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      <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>
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+        </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>-9.626820305717345E+01</etot>
+      <eband>1.029916067182086E+01</eband>
+      <ehart>7.732228240232200E+00</ehart>
+      <vtxc>-3.815451918778844E+01</vtxc>
+      <etxc>-3.471191710212154E+01</etxc>
+      <ewald>-1.022777387938470E+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>4.960010009197980E-01</fermi_energy>
+      <highestOccupiedLevel>4.960010009197980E-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">
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+        <npw>4813</npw>
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+        </eigenvalues>
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+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+  -9.466558906482106E-03   1.957858889522191E-03   7.862139169789043E-03
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+  -1.480668865467802E-02   1.555062439524727E-02   5.163693703185658E-04
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>9.659309000000000E+00</cpu>
+      <wall>1.093643903732300E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.882560000000000E-01</cpu>
+      <wall>4.705500602722168E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>8.982999999999998E-03</cpu>
+      <wall>1.215314865112305E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.111999999999995E-03</cpu>
+      <wall>1.212835311889648E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.918999999999999E-03</cpu>
+      <wall>3.920078277587891E-03</wall>
+    </partial>
+    <partial label="fft" calls="130">
+      <cpu>2.935699999999919E-02</cpu>
+      <wall>3.844904899597168E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="39435">
+      <cpu>2.419385999999889E+00</cpu>
+      <wall>2.972533464431763E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>4.560000000000002E-03</cpu>
+      <wall>9.593963623046875E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="12">
+      <cpu>5.468199999999790E-02</cpu>
+      <wall>6.447029113769531E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="13">
+      <cpu>5.650300000000286E-02</cpu>
+      <wall>6.630444526672363E-02</wall>
+    </partial>
+    <partial label="v_h" calls="12">
+      <cpu>2.890000000000725E-03</cpu>
+      <wall>3.854036331176758E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.688840000000000E-01</cpu>
+      <wall>4.421961307525635E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="336">
+      <cpu>1.399469999999994E-01</cpu>
+      <wall>1.527757644653320E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="336">
+      <cpu>1.378990000000027E-01</cpu>
+      <wall>1.510505676269531E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>5.906000000000022E-03</cpu>
+      <wall>6.208896636962891E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>5.840999999999985E-03</cpu>
+      <wall>6.134271621704102E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.428550000000000E-01</cpu>
+      <wall>4.130427837371826E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.427810000000001E-01</cpu>
+      <wall>4.129734039306641E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.425650000000000E-01</cpu>
+      <wall>4.127490520477295E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.817930000000001E-01</cpu>
+      <wall>3.490242958068848E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="723">
+      <cpu>6.183646000000008E+00</cpu>
+      <wall>7.200360536575317E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="723">
+      <cpu>6.179849000000003E+00</cpu>
+      <wall>7.196634531021118E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="723">
+      <cpu>6.141844999999987E+00</cpu>
+      <wall>7.155128240585327E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="723">
+      <cpu>4.637152999999993E+00</cpu>
+      <wall>5.569015979766846E+00</wall>
+    </partial>
+    <partial label="fftw" calls="39294">
+      <cpu>4.899851000000112E+00</cpu>
+      <wall>5.914742469787598E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="723">
+      <cpu>6.872109999999978E-01</cpu>
+      <wall>7.560007572174072E-01</wall>
+    </partial>
+    <partial label="calbec" calls="779">
+      <cpu>7.492020000000039E-01</cpu>
+      <wall>8.185610771179199E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="723">
+      <cpu>8.088379999999979E-01</cpu>
+      <wall>8.219499588012695E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.113600000000005E-02</cpu>
+      <wall>3.277897834777832E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.904199999999995E-02</cpu>
+      <wall>2.037096023559570E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="709">
+      <cpu>7.033919999999814E-01</cpu>
+      <wall>7.113475799560547E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.030999999999987E-02</cpu>
+      <wall>1.031827926635742E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>9.129951999999999E+00</cpu>
+      <wall>1.031199288368225E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="11">
+      <cpu>8.310701999999999E+00</cpu>
+      <wall>9.305190086364746E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="154">
+      <cpu>7.954269999999997E+00</cpu>
+      <wall>8.939650058746338E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="154">
+      <cpu>1.314460000000057E-01</cpu>
+      <wall>1.354713439941406E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="555">
+      <cpu>1.547590000000039E-01</cpu>
+      <wall>1.587550640106201E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="555">
+      <cpu>1.884099999998945E-02</cpu>
+      <wall>1.956820487976074E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="555">
+      <cpu>5.250929999999858E-01</cpu>
+      <wall>5.365350246429443E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="695">
+      <cpu>6.888649999999998E-01</cpu>
+      <wall>6.946609020233154E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="434">
+      <cpu>3.429749999999885E-01</cpu>
+      <wall>3.499412536621094E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="11">
+      <cpu>7.460500000000003E-01</cpu>
+      <wall>9.151148796081543E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="11">
+      <cpu>6.199999999978445E-05</cpu>
+      <wall>6.413459777832031E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="11">
+      <cpu>7.402319999999971E-01</cpu>
+      <wall>9.088244438171387E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="154">
+      <cpu>1.030399999999609E-02</cpu>
+      <wall>1.229643821716309E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="154">
+      <cpu>5.638700000000263E-02</cpu>
+      <wall>6.307792663574219E-02</wall>
+    </partial>
+    <partial label="ffts" calls="11">
+      <cpu>2.437999999999718E-03</cpu>
+      <wall>2.659082412719727E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="11">
+      <cpu>2.190000000002357E-03</cpu>
+      <wall>2.390146255493164E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="11">
+      <cpu>1.410700000000098E-02</cpu>
+      <wall>1.509618759155273E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.214680000000001E-01</cpu>
+      <wall>1.224999427795410E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.214610000000000E-01</cpu>
+      <wall>1.224930286407471E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.060520000000000E-01</cpu>
+      <wall>1.060879230499268E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.622000000001123E-03</cpu>
+      <wall>1.624107360839844E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.578999999999226E-03</cpu>
+      <wall>9.576082229614258E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.176999999998543E-03</cpu>
+      <wall>4.179000854492188E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 3:14"></closed>
+</qes:espresso>

1_data_prepare/data/disp-03/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    -0.000041984228   0.000056319683   0.000773846499
+  C     0.122755215964   0.126065514839   0.123276825690
+  C     0.999129733019   1.000418106309   0.498621101662
+  C     0.127322277624   0.123167147138   0.627965599867
+  C    -0.003154986714   0.497775757066   0.002946279353
+  C     0.128574412949   0.628331227961   0.121594441018
+  C     0.000643673307   0.499259013069   0.500201707523
+  C     0.129294132163   0.622813894282   0.623909744525
+  C     0.499582807554   0.004349893065  -0.002132253741
+  C     0.630858093331   0.125282797125   0.120787146629
+  C     0.500734356547  -0.000454986306   0.497678041183
+  C     0.623628224275   0.126563990401   0.622024527530
+  C     0.500864132198   0.496558283742   0.000463572962
+  C     0.621278035865   0.627819072303   0.126526132084
+  C     0.497453151669   0.503184526869   0.499096149378
+  C     0.621173265867   0.629344350781   0.624320192965
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-03/scf/pw.out

@@ -0,0 +1,520 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 3: 3 
+
+     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
+     10905 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) = (   0.0011740   0.0010350   0.0000203  )
+         2           C   tau(   2) = (   0.3526233   0.3479418   0.3518857  )
+         3           C   tau(   3) = (   2.1199616   2.1181395   2.8277877  )
+         4           C   tau(   4) = (   1.0622621   1.0681384   0.3542455  )
+         5           C   tau(   5) = (   0.7081279  -0.0002952   0.6994994  )
+         6           C   tau(   6) = (   1.0605551   0.3537922   1.0704262  )
+         7           C   tau(   7) = (   1.4134509   0.7083023   0.7069692  )
+         8           C   tau(   8) = (   1.7631335   1.0651911   1.0636414  )
+         9           C   tau(   9) = (   0.0031362   0.7035013   0.7126685  )
+        10           C   tau(  10) = (   0.3479955   1.0629869   1.0693447  )
+        11           C   tau(  11) = (   0.7031796   1.4119684   0.7075019  )
+        12           C   tau(  12) = (   1.0586640   1.7616190   1.0609320  )
+        13           C   tau(  13) = (   0.7028950   0.7089844   1.4105683  )
+        14           C   tau(  14) = (   1.0668052   1.0575548   1.7664901  )
+        15           C   tau(  15) = (   1.4174389   1.4093335   1.4151154  )
+        16           C   tau(  16) = (   1.7729494   1.7613937   1.7684990  )
+
+     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              =    -192.47313299 Ry
+     estimated scf accuracy    <       0.86171671 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              =    -192.52375634 Ry
+     estimated scf accuracy    <       0.03000226 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.69E-05,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        2.8 secs
+
+     total energy              =    -192.53565284 Ry
+     estimated scf accuracy    <       0.00067255 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        4.0 secs
+
+     total energy              =    -192.53638100 Ry
+     estimated scf accuracy    <       0.00008435 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.32E-07,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        5.0 secs
+
+     total energy              =    -192.53640302 Ry
+     estimated scf accuracy    <       0.00000570 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  8.91E-09,  avg # of iterations =  4.6
+
+     total cpu time spent up to now is        6.0 secs
+
+     total energy              =    -192.53640590 Ry
+     estimated scf accuracy    <       0.00000050 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  7.80E-10,  avg # of iterations =  4.1
+
+     total cpu time spent up to now is        6.9 secs
+
+     total energy              =    -192.53640610 Ry
+     estimated scf accuracy    <       0.00000003 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  3.98E-11,  avg # of iterations =  5.0
+
+     total cpu time spent up to now is        8.1 secs
+
+     total energy              =    -192.53640611 Ry
+     estimated scf accuracy    <       0.00000002 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.70E-11,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        8.8 secs
+
+     total energy              =    -192.53640611 Ry
+     estimated scf accuracy    <          2.9E-10 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.55E-13,  avg # of iterations =  5.3
+
+     total cpu time spent up to now is       10.0 secs
+
+     total energy              =    -192.53640611 Ry
+     estimated scf accuracy    <          3.1E-10 Ry
+
+     iteration # 11     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.55E-13,  avg # of iterations =  2.2
+
+     total cpu time spent up to now is       10.8 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1365  -2.5059  -2.3745  -2.3081  -2.2730  -0.1113  -0.0760  -0.0191
+     0.0618   0.4416   0.5171   0.5781   0.6133   0.6694   0.7018   6.9667
+     7.0003   7.0405   7.0672   7.0871   7.1189  10.3225  10.4283  10.4887
+    10.5115  10.5843  10.6694  10.7164  10.7479  13.2509  13.3703  13.4969
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3707  -5.1254  -2.4421  -2.4074  -2.3069  -1.5814  -1.5500  -1.4462
+     1.2496   1.3475   1.3708   3.0437   3.1114   3.1794   4.0037   5.6718
+     5.7263   5.7858   7.6366   7.7164   7.7344   8.3030   8.3912   8.4839
+     9.2995   9.3864   9.4146   9.6573  10.9678  11.1178  12.2621  12.4148
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1163  -4.1270  -3.5992  -3.4514  -3.4206  -3.3128   1.0446   1.0873
+     1.1361   1.2171   2.6752   2.7949   2.8239   2.9584   5.4798   5.5200
+     5.5598   5.5944   6.1790   7.5330   7.6514   7.6982   7.8337   8.0424
+     8.0527  10.3005  10.3373  10.4118  10.5416  10.8005  10.8140  11.1627
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1136  -5.4051  -5.3124  -3.2018  -3.1543  -0.7242  -0.5968  -0.5546
+     1.5875   1.6773   2.4049   3.9604   4.6252   4.6970   5.5055   5.5245
+     6.0175   6.0399   6.1076   6.1934   7.3754   7.4660   7.6685   8.4677
+     8.5308   8.6438   8.6890   9.4456   9.6097   9.9114   9.9944  12.0073
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3710  -5.1242  -2.4767  -2.3500  -2.3276  -1.6182  -1.4935  -1.4644
+     1.2565   1.3068   1.3942   3.0168   3.1230   3.1732   4.0101   5.6645
+     5.7681   5.7885   7.6530   7.6793   7.7354   8.2878   8.4413   8.4904
+     9.3231   9.3420   9.4127   9.6716  10.9745  11.0945  12.2693  12.3901
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3710  -5.1240  -2.4762  -2.3587  -2.3342  -1.6124  -1.5024  -1.4747
+     1.2892   1.3391   1.4038   3.0815   3.1644   3.1962   3.9589   5.5847
+     5.6789   5.7264   7.6924   7.7199   7.7694   8.1826   8.3661   8.4257
+     9.3729   9.4086   9.4728   9.5915  11.0028  11.1242  12.3169  12.4513
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3709  -5.1241  -2.4443  -2.4090  -2.3185  -1.5769  -1.5500  -1.4588
+     1.2799   1.3593   1.3896   3.0942   3.1297   3.2048   3.9648   5.6219
+     5.6675   5.7188   7.6696   7.7236   7.7731   8.2715   8.2995   8.4212
+     9.3526   9.4231   9.4764   9.5901  11.0000  11.1257  12.3054  12.4548
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1169  -4.1248  -3.5869  -3.4402  -3.4066  -3.3534   1.0104   1.1172
+     1.1465   1.2084   2.6949   2.8025   2.8336   2.9226   5.4932   5.5222
+     5.5572   5.5871   6.1802   7.5602   7.6525   7.7055   7.7988   8.0372
+     8.0540  10.2731  10.3234  10.4455  10.5436  10.7936  10.8254  11.1601
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1165  -4.1260  -3.6008  -3.4633  -3.3833  -3.3371   1.0242   1.1088
+     1.1324   1.2124   2.6663   2.7962   2.8523   2.9428   5.5006   5.5249
+     5.5544   5.5835   6.1802   7.5399   7.6401   7.7236   7.8190   7.9995
+     8.0878  10.2204  10.3557  10.4334  10.5452  10.7640  10.8996  11.1384
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1150  -5.4106  -5.3037  -3.2224  -3.1359  -0.7128  -0.6376  -0.5214
+     1.5851   1.6710   2.4075   3.9639   4.6024   4.7097   5.4474   5.5914
+     6.0124   6.0573   6.0718   6.2196   7.3866   7.4554   7.6716   8.4061
+     8.5767   8.6506   8.7112   9.4744   9.5728   9.8840  10.0212  11.9950
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1149  -5.4278  -5.2850  -3.2187  -3.1400  -0.7210  -0.6311  -0.5231
+     1.5825   1.6698   2.4127   3.9654   4.6134   4.6886   5.4524   5.5942
+     6.0073   6.0547   6.0898   6.2173   7.3819   7.4565   7.6762   8.4471
+     8.5684   8.6300   8.6997   9.4027   9.6371   9.8870  10.0233  11.9873
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1127  -5.4367  -5.2795  -3.2100  -3.1474  -0.7197  -0.6473  -0.5122
+     1.5848   1.6873   2.4012   3.9671   4.6415   4.6854   5.4297   5.5980
+     6.0064   6.0437   6.0675   6.2289   7.3861   7.4686   7.6602   8.4047
+     8.5800   8.6428   8.7028   9.4254   9.6393   9.8789  10.0081  12.0144
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1146  -5.4143  -5.3006  -3.2277  -3.1250  -0.7295  -0.6104  -0.5240
+     1.5669   1.6129   2.4511   3.9743   4.5414   4.6690   5.5168   5.6362
+     6.0077   6.0743   6.1038   6.2092   7.3837   7.4077   7.7429   8.4604
+     8.5630   8.6528   8.7111   9.3881   9.5630   9.9518  10.0212  11.9078
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1137  -5.4216  -5.2939  -3.2143  -3.1471  -0.7113  -0.6361  -0.5412
+     1.6442   1.6971   2.3654   3.9496   4.6766   4.7515   5.4030   5.5300
+     6.0041   6.0334   6.0841   6.1850   7.4402   7.4672   7.6091   8.3758
+     8.5225   8.6374   8.7242   9.4970   9.6688   9.8763   9.9419  12.0939
+
+     highest occupied level (ev):    13.4969
+
+!    total energy              =    -192.53640611 Ry
+     estimated scf accuracy    <          7.4E-12 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.97844920 Ry
+     hartree contribution      =      15.46445648 Ry
+     xc contribution           =     -69.42383420 Ry
+     ewald contribution        =    -204.55547759 Ry
+
+     convergence has been achieved in  11 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =    -0.01893312    0.00391572    0.01572428
+     atom    2 type  1   force =     0.01708634    0.02716306    0.01224278
+     atom    3 type  1   force =     0.00432256    0.01645700    0.00132026
+     atom    4 type  1   force =    -0.01422069   -0.04707676    0.00118368
+     atom    5 type  1   force =     0.00554455   -0.00648013    0.03864996
+     atom    6 type  1   force =    -0.00760713    0.00795663   -0.06057806
+     atom    7 type  1   force =     0.00246944   -0.00313530    0.00981136
+     atom    8 type  1   force =     0.02969099   -0.03094362   -0.02734464
+     atom    9 type  1   force =    -0.01823358   -0.00139742   -0.01498476
+     atom   10 type  1   force =     0.01691317   -0.01846635   -0.03793215
+     atom   11 type  1   force =     0.01635380    0.00338591    0.00719121
+     atom   12 type  1   force =     0.00525518    0.01842065    0.00748780
+     atom   13 type  1   force =     0.02325919   -0.01441026    0.03328683
+     atom   14 type  1   force =    -0.02089552   -0.00056292    0.01130178
+     atom   15 type  1   force =    -0.01139180    0.01407253    0.00160694
+     atom   16 type  1   force =    -0.02961338    0.03110125    0.00103274
+     The non-local contrib.  to forces
+     atom    1 type  1   force =    -0.01103228   -0.00185135    0.00948643
+     atom    2 type  1   force =     0.00889841    0.01777319    0.00901231
+     atom    3 type  1   force =     0.00310245    0.00832948    0.00258658
+     atom    4 type  1   force =    -0.01104088   -0.03227448    0.00171853
+     atom    5 type  1   force =    -0.00211285   -0.00272651    0.03121896
+     atom    6 type  1   force =    -0.00106490    0.00354447   -0.04141263
+     atom    7 type  1   force =     0.00219466    0.00017112    0.00665435
+     atom    8 type  1   force =     0.02064232   -0.02438576   -0.01490470
+     atom    9 type  1   force =    -0.01456940    0.00412936   -0.01600862
+     atom   10 type  1   force =     0.01765344   -0.01575935   -0.02782621
+     atom   11 type  1   force =     0.01363063    0.00672089    0.00413228
+     atom   12 type  1   force =     0.00729717    0.01565242    0.00518935
+     atom   13 type  1   force =     0.01911695   -0.01440036    0.02380451
+     atom   14 type  1   force =    -0.02066491    0.00653683    0.00763440
+     atom   15 type  1   force =    -0.00823232    0.00766384   -0.00164710
+     atom   16 type  1   force =    -0.02394664    0.02066078    0.00056523
+     The ionic contribution  to forces
+     atom    1 type  1   force =    -0.08902790   -0.00143792   -0.03586549
+     atom    2 type  1   force =     0.04531284    0.15737086    0.07653660
+     atom    3 type  1   force =     0.09850703    0.08577435    0.01623094
+     atom    4 type  1   force =    -0.06971455   -0.18537398   -0.03389524
+     atom    5 type  1   force =     0.14713113   -0.03142361    0.10626097
+     atom    6 type  1   force =    -0.05871498   -0.02550732   -0.19493156
+     atom    7 type  1   force =    -0.02043714   -0.12776553   -0.09422009
+     atom    8 type  1   force =     0.20179132   -0.07420234   -0.12197344
+     atom    9 type  1   force =    -0.00391554    0.00460919    0.01836673
+     atom   10 type  1   force =    -0.00007090   -0.04219570   -0.13226019
+     atom   11 type  1   force =    -0.02986474   -0.09042456    0.06557793
+     atom   12 type  1   force =     0.00628949    0.07672044    0.04194587
+     atom   13 type  1   force =    -0.01729995    0.01700151    0.06866757
+     atom   14 type  1   force =    -0.03136317   -0.08667895    0.11786590
+     atom   15 type  1   force =    -0.07533267    0.17200453    0.07264384
+     atom   16 type  1   force =    -0.10329030    0.15152904    0.02904965
+     The local contribution  to forces
+     atom    1 type  1   force =     0.08040586    0.00722150    0.04243281
+     atom    2 type  1   force =    -0.03708932   -0.14652932   -0.07277450
+     atom    3 type  1   force =    -0.09680831   -0.07679353   -0.01719894
+     atom    4 type  1   force =     0.06577304    0.16879789    0.03310853
+     atom    5 type  1   force =    -0.13884158    0.02738748   -0.09690245
+     atom    6 type  1   force =     0.05188801    0.02977203    0.17339683
+     atom    7 type  1   force =     0.02076908    0.12373563    0.09718101
+     atom    8 type  1   force =    -0.19083520    0.06640967    0.10826785
+     atom    9 type  1   force =    -0.00006896   -0.01006478   -0.01795675
+     atom   10 type  1   force =     0.00015096    0.03901624    0.12034559
+     atom   11 type  1   force =     0.03288383    0.08654012   -0.06164106
+     atom   12 type  1   force =    -0.00787905   -0.07344736   -0.03930711
+     atom   13 type  1   force =     0.02203661   -0.01726213   -0.05775894
+     atom   14 type  1   force =     0.03019847    0.07907460   -0.11364741
+     atom   15 type  1   force =     0.07128745   -0.16414125   -0.06906596
+     atom   16 type  1   force =     0.09623332   -0.13949098   -0.02866343
+     The core correction contribution to forces
+     atom    1 type  1   force =     0.00072095   -0.00001607   -0.00032875
+     atom    2 type  1   force =    -0.00003625   -0.00145176   -0.00053150
+     atom    3 type  1   force =    -0.00047930   -0.00085287   -0.00029778
+     atom    4 type  1   force =     0.00076153    0.00177486    0.00025212
+     atom    5 type  1   force =    -0.00063301    0.00028314   -0.00192709
+     atom    6 type  1   force =     0.00028441    0.00014777    0.00237022
+     atom    7 type  1   force =    -0.00005751    0.00072422    0.00019675
+     atom    8 type  1   force =    -0.00190838    0.00123573    0.00126645
+     atom    9 type  1   force =     0.00032095   -0.00007182    0.00061346
+     atom   10 type  1   force =    -0.00081991    0.00047233    0.00180872
+     atom   11 type  1   force =    -0.00029546    0.00054909   -0.00087849
+     atom   12 type  1   force =    -0.00045174   -0.00050584   -0.00034054
+     atom   13 type  1   force =    -0.00059406    0.00025020   -0.00142680
+     atom   14 type  1   force =     0.00093467    0.00050453   -0.00055222
+     atom   15 type  1   force =     0.00088641   -0.00145519   -0.00032445
+     atom   16 type  1   force =     0.00139074   -0.00159847    0.00008038
+     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 =     0.00000026   -0.00000044   -0.00000070
+     atom    2 type  1   force =     0.00000066    0.00000011   -0.00000011
+     atom    3 type  1   force =     0.00000069   -0.00000042   -0.00000051
+     atom    4 type  1   force =     0.00000016   -0.00000104   -0.00000024
+     atom    5 type  1   force =     0.00000087   -0.00000062   -0.00000042
+     atom    6 type  1   force =     0.00000034   -0.00000031   -0.00000091
+     atom    7 type  1   force =     0.00000035   -0.00000073   -0.00000066
+     atom    8 type  1   force =     0.00000095   -0.00000092   -0.00000080
+     atom    9 type  1   force =    -0.00000063    0.00000063    0.00000043
+     atom   10 type  1   force =    -0.00000041    0.00000014   -0.00000004
+     atom   11 type  1   force =    -0.00000046    0.00000039    0.00000056
+     atom   12 type  1   force =    -0.00000068    0.00000100    0.00000025
+     atom   13 type  1   force =    -0.00000036    0.00000054    0.00000049
+     atom   14 type  1   force =    -0.00000058    0.00000009    0.00000112
+     atom   15 type  1   force =    -0.00000066    0.00000061    0.00000063
+     atom   16 type  1   force =    -0.00000049    0.00000090    0.00000092
+
+     Total force =     0.143331     Total SCF correction =     0.000004
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.39s CPU      0.47s WALL (       1 calls)
+     electrons    :      9.13s CPU     10.31s WALL (       1 calls)
+     forces       :      0.12s CPU      0.12s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.37s CPU      0.44s WALL (       1 calls)
+     potinit      :      0.00s CPU      0.01s WALL (       1 calls)
+     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      8.31s CPU      9.31s WALL (      11 calls)
+     sum_band     :      0.75s CPU      0.92s WALL (      11 calls)
+     v_of_rho     :      0.05s CPU      0.06s WALL (      12 calls)
+     mix_rho      :      0.01s CPU      0.02s WALL (      11 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.14s CPU      0.15s WALL (     336 calls)
+     init_us_2:cp :      0.14s CPU      0.15s WALL (     336 calls)
+     cegterg      :      7.95s CPU      8.94s WALL (     154 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.70s CPU      0.71s WALL (     709 calls)
+     h_psi        :      6.18s CPU      7.20s WALL (     723 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     555 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.69s CPU      0.76s WALL (     723 calls)
+     vloc_psi     :      4.64s CPU      5.57s WALL (     723 calls)
+     add_vuspsi   :      0.81s CPU      0.82s WALL (     723 calls)
+
+     General routines
+     calbec       :      0.75s CPU      0.82s WALL (     779 calls)
+     fft          :      0.03s CPU      0.04s WALL (     130 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      11 calls)
+     fftw         :      4.90s CPU      5.91s WALL (   39294 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :      9.68s CPU     10.98s WALL
+
+ 
+   This run was terminated on:  13: 3:14   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-03/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-03/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:40:11 
+
+     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
+     14230 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:  11:40:11   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-05/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-05/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-05/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-05/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-05/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