Add files using upload-large-folder tool

1_data_prepare/data/disp-11/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-11/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-11/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-11/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-11/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-11/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+-1.279175916026154469e-03 8.937846357850189882e-01 1.777034270018880591e+00 2.684066395848827113e+00 1.784273681934034128e+00 2.680639098718678781e+00 3.558243815187450032e+00 4.477844163535945832e+00 -6.506425686272918410e-03 8.831100917386143223e-01 1.786204567112558372e+00 2.666174361670493820e+00 1.788509170729636555e+00 2.682763869512570398e+00 3.560373760128857867e+00 4.440701176149674190e+00
+-9.555404399638778648e-03 8.841864919802107092e-01 1.772684518827486677e+00 2.675170271872500116e+00 -8.612842007264882166e-03 8.813775378916360870e-01 1.769672001556490848e+00 2.661264322556196049e+00 1.778628745021288315e+00 2.675735214566320241e+00 3.566497616622287037e+00 4.452982283839953759e+00 1.773724446412065614e+00 2.658555945482932170e+00 3.572705984398708345e+00 4.442474572774418817e+00
+-1.606446319180500695e-02 8.775274623435834753e-01 1.687141634135581533e-02 9.065494408063549114e-01 1.798731239620686040e+00 2.673346611505780679e+00 1.792761774326525614e+00 2.680879690649851543e+00 1.777576059618909632e+00 2.666940497128989840e+00 1.781110518389292574e+00 2.682803910539313996e+00 3.567993320766967180e+00 4.464183599060937091e+00 3.559367406154152480e+00 4.459230846609105292e+00

1_data_prepare/data/disp-11/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-11/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,  6.48it/s]
+ 20%|████████                                | 238/1184 [00:31<02:02,  7.72it/s]
+ 30%|████████████                            | 357/1184 [00:47<01:46,  7.74it/s]
+ 40%|████████████████                        | 476/1184 [01:02<01:30,  7.81it/s]
+ 50%|████████████████████                    | 595/1184 [01:18<01:17,  7.59it/s]
+ 60%|████████████████████████                | 714/1184 [01:33<01:00,  7.73it/s]
+ 70%|████████████████████████████▏           | 833/1184 [01:51<00:47,  7.34it/s]
+ 80%|████████████████████████████████▏       | 952/1184 [02:07<00:31,  7.27it/s]
+ 90%|████████████████████████████████████▏   | 1071/1184 [02:22<00:14,  7.57it/s]
+100%|████████████████████████████████████████| 1184/1184 [02:38<00:00,  7.49it/s]
+Done, elapsed time: 158.0s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:41
+

1_data_prepare/data/disp-11/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: 4:48">This run was terminated on:  13: 4:48   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">-2.417292143999717E-03  -1.805709730663415E-02  -3.035743574015888E-02</atom>
+        <atom name="C" index="2">1.689008174280385E+00   1.670870311203335E+00   1.658286568947394E+00</atom>
+        <atom name="C" index="3">1.009876115615632E+01   1.009054131770284E+01   1.351318850664482E+01</atom>
+        <atom name="C" index="4">5.072150383205263E+00   5.055339145336725E+00   1.713130159779941E+00</atom>
+        <atom name="C" index="5">3.371788586736027E+00  -1.627591253152273E-02   3.399109411166441E+00</atom>
+        <atom name="C" index="6">5.065673730288284E+00   1.665562157284786E+00   5.051892926702863E+00</atom>
+        <atom name="C" index="7">6.724106288374130E+00   3.344195409891765E+00   3.387828756661720E+00</atom>
+        <atom name="C" index="8">8.461899089060951E+00   5.029060709653236E+00   5.066128383145524E+00</atom>
+        <atom name="C" index="9">-1.229536258453440E-02   3.361121201991210E+00   3.359131914887386E+00</atom>
+        <atom name="C" index="10">1.668836209548347E+00   5.056406732303046E+00   5.039787125020258E+00</atom>
+        <atom name="C" index="11">3.375437430897753E+00   6.739703712556839E+00   3.365811073955264E+00</atom>
+        <atom name="C" index="12">5.038339338830836E+00   8.414916945540856E+00   5.069764631736394E+00</atom>
+        <atom name="C" index="13">3.379792500555336E+00   3.351853420796008E+00   6.742530183750819E+00</atom>
+        <atom name="C" index="14">5.069688965162179E+00   5.023942618747860E+00   8.436084363522165E+00</atom>
+        <atom name="C" index="15">6.728131300969748E+00   6.751435827323058E+00   6.726229567575098E+00</atom>
+        <atom name="C" index="16">8.391709015523265E+00   8.395060249450891E+00   8.426725017834842E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>11</n_scf_steps>
+        <scf_error>4.371545525208732E-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">-2.417292143999717E-03  -1.805709730663415E-02  -3.035743574015888E-02</atom>
+        <atom name="C" index="2">1.689008174280385E+00   1.670870311203335E+00   1.658286568947394E+00</atom>
+        <atom name="C" index="3">1.009876115615632E+01   1.009054131770284E+01   1.351318850664482E+01</atom>
+        <atom name="C" index="4">5.072150383205263E+00   5.055339145336725E+00   1.713130159779941E+00</atom>
+        <atom name="C" index="5">3.371788586736027E+00  -1.627591253152273E-02   3.399109411166441E+00</atom>
+        <atom name="C" index="6">5.065673730288284E+00   1.665562157284786E+00   5.051892926702863E+00</atom>
+        <atom name="C" index="7">6.724106288374130E+00   3.344195409891765E+00   3.387828756661720E+00</atom>
+        <atom name="C" index="8">8.461899089060951E+00   5.029060709653236E+00   5.066128383145524E+00</atom>
+        <atom name="C" index="9">-1.229536258453440E-02   3.361121201991210E+00   3.359131914887386E+00</atom>
+        <atom name="C" index="10">1.668836209548347E+00   5.056406732303046E+00   5.039787125020258E+00</atom>
+        <atom name="C" index="11">3.375437430897753E+00   6.739703712556839E+00   3.365811073955264E+00</atom>
+        <atom name="C" index="12">5.038339338830836E+00   8.414916945540856E+00   5.069764631736394E+00</atom>
+        <atom name="C" index="13">3.379792500555336E+00   3.351853420796008E+00   6.742530183750819E+00</atom>
+        <atom name="C" index="14">5.069688965162179E+00   5.023942618747860E+00   8.436084363522165E+00</atom>
+        <atom name="C" index="15">6.728131300969748E+00   6.751435827323058E+00   6.726229567575098E+00</atom>
+        <atom name="C" index="16">8.391709015523265E+00   8.395060249450891E+00   8.426725017834842E+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">
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+      </symmetry>
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+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
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+      </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>
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+      </symmetry>
+      <symmetry>
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+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
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+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
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+      </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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+      </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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+      </symmetry>
+      <symmetry>
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+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
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+      <symmetry>
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+      <symmetry>
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+      <symmetry>
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+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
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+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
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+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
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+      <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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+      <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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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
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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>
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
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+      <symmetry>
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+    </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>
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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>-9.626955327930617E+01</etot>
+      <eband>1.029861203741551E+01</eband>
+      <ehart>7.730614368884607E+00</ehart>
+      <vtxc>-3.815472976237596E+01</vtxc>
+      <etxc>-3.471208349162203E+01</etxc>
+      <ewald>-1.022801925272895E+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>4.937502574164944E-01</fermi_energy>
+      <highestOccupiedLevel>4.937502574164944E-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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+  -8.603263773836466E-02  -8.567567502877677E-02
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+   3.919349842394401E-01   4.891808314573322E-01
+   4.913983102581263E-01   4.937502574164944E-01
+        </eigenvalues>
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+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
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+   1.000000000000000E+00   1.000000000000000E+00
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+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
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+   1.334093671326463E-02   1.076490064484359E-02  -2.932169377017520E-03
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>9.233443000000001E+00</cpu>
+      <wall>1.045270490646362E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.842600000000000E-01</cpu>
+      <wall>4.721360206604004E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.002400000000001E-02</cpu>
+      <wall>1.217389106750488E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>2.338000000000000E-03</cpu>
+      <wall>2.339124679565430E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>1.008999999999996E-03</cpu>
+      <wall>1.009941101074219E-03</wall>
+    </partial>
+    <partial label="fft" calls="130">
+      <cpu>2.681499999999915E-02</cpu>
+      <wall>3.994965553283691E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="37755">
+      <cpu>2.401881999999991E+00</cpu>
+      <wall>2.942453622817993E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>2.921000000000000E-03</cpu>
+      <wall>9.538173675537109E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="12">
+      <cpu>5.221799999999988E-02</cpu>
+      <wall>6.474065780639648E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="13">
+      <cpu>5.529499999999921E-02</cpu>
+      <wall>6.663370132446289E-02</wall>
+    </partial>
+    <partial label="v_h" calls="12">
+      <cpu>2.459999999999241E-03</cpu>
+      <wall>3.607749938964844E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.639750000000000E-01</cpu>
+      <wall>4.416859149932861E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="336">
+      <cpu>1.480780000000017E-01</cpu>
+      <wall>1.583893299102783E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="336">
+      <cpu>1.459670000000095E-01</cpu>
+      <wall>1.566586494445801E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>3.928000000000098E-03</cpu>
+      <wall>6.187200546264648E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>3.880000000000050E-03</cpu>
+      <wall>6.119489669799805E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.441929999999999E-01</cpu>
+      <wall>4.124891757965088E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.441260000000000E-01</cpu>
+      <wall>4.124181270599365E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.439450000000000E-01</cpu>
+      <wall>4.122028350830078E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.861680000000000E-01</cpu>
+      <wall>3.512969017028809E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="694">
+      <cpu>5.921099000000003E+00</cpu>
+      <wall>6.885356187820435E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="694">
+      <cpu>5.917350999999999E+00</cpu>
+      <wall>6.881772994995117E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="694">
+      <cpu>5.880194000000007E+00</cpu>
+      <wall>6.841239452362061E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="694">
+      <cpu>4.447766000000015E+00</cpu>
+      <wall>5.343344449996948E+00</wall>
+    </partial>
+    <partial label="fftw" calls="37614">
+      <cpu>4.755767999999907E+00</cpu>
+      <wall>5.726147651672363E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="694">
+      <cpu>6.486870000000184E-01</cpu>
+      <wall>7.056477069854736E-01</wall>
+    </partial>
+    <partial label="calbec" calls="750">
+      <cpu>7.022119999999994E-01</cpu>
+      <wall>7.616760730743408E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="694">
+      <cpu>7.753420000000126E-01</cpu>
+      <wall>7.844810485839844E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.720100000000003E-02</cpu>
+      <wall>2.920794486999512E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.993499999999998E-02</cpu>
+      <wall>2.094578742980957E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="680">
+      <cpu>6.571590000000036E-01</cpu>
+      <wall>6.654446125030518E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.032700000000003E-02</cpu>
+      <wall>1.045894622802734E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>8.702078000000000E+00</cpu>
+      <wall>9.816781997680664E+00</wall>
+    </partial>
+    <partial label="c_bands" calls="11">
+      <cpu>7.855510000000000E+00</cpu>
+      <wall>8.785947084426880E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="154">
+      <cpu>7.503529999999993E+00</cpu>
+      <wall>8.429429292678833E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="154">
+      <cpu>1.253499999999885E-01</cpu>
+      <wall>1.272523403167725E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="526">
+      <cpu>1.506920000000100E-01</cpu>
+      <wall>1.541209220886230E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="526">
+      <cpu>1.771400000001044E-02</cpu>
+      <wall>1.822972297668457E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="526">
+      <cpu>4.462990000000087E-01</cpu>
+      <wall>4.554119110107422E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="666">
+      <cpu>6.414909999999914E-01</cpu>
+      <wall>6.479573249816895E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="406">
+      <cpu>3.312120000000025E-01</cpu>
+      <wall>3.351263999938965E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="11">
+      <cpu>7.809759999999990E-01</cpu>
+      <wall>9.379835128784180E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="11">
+      <cpu>6.799999999884676E-05</cpu>
+      <wall>6.604194641113281E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="11">
+      <cpu>7.769469999999981E-01</cpu>
+      <wall>9.317069053649902E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="154">
+      <cpu>1.126999999999789E-02</cpu>
+      <wall>1.274013519287109E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="154">
+      <cpu>6.274899999998951E-02</cpu>
+      <wall>6.803393363952637E-02</wall>
+    </partial>
+    <partial label="ffts" calls="11">
+      <cpu>1.686999999996885E-03</cpu>
+      <wall>2.676248550415039E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="11">
+      <cpu>1.311000000001172E-03</cpu>
+      <wall>2.398252487182617E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="11">
+      <cpu>1.103699999999819E-02</cpu>
+      <wall>1.524949073791504E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.159379999999999E-01</cpu>
+      <wall>1.189939975738525E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.159309999999998E-01</cpu>
+      <wall>1.189870834350586E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.007499999999997E-01</cpu>
+      <wall>1.028099060058594E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>6.199999999996209E-04</cpu>
+      <wall>1.615047454833984E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>9.372999999998299E-03</cpu>
+      <wall>9.377002716064453E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.129000000000715E-03</cpu>
+      <wall>4.133939743041992E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 4:48"></closed>
+</qes:espresso>

1_data_prepare/data/disp-11/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: 4:48">This run was terminated on:  13: 4:48   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">-2.417292143999717E-03  -1.805709730663415E-02  -3.035743574015888E-02</atom>
+        <atom name="C" index="2">1.689008174280385E+00   1.670870311203335E+00   1.658286568947394E+00</atom>
+        <atom name="C" index="3">1.009876115615632E+01   1.009054131770284E+01   1.351318850664482E+01</atom>
+        <atom name="C" index="4">5.072150383205263E+00   5.055339145336725E+00   1.713130159779941E+00</atom>
+        <atom name="C" index="5">3.371788586736027E+00  -1.627591253152273E-02   3.399109411166441E+00</atom>
+        <atom name="C" index="6">5.065673730288284E+00   1.665562157284786E+00   5.051892926702863E+00</atom>
+        <atom name="C" index="7">6.724106288374130E+00   3.344195409891765E+00   3.387828756661720E+00</atom>
+        <atom name="C" index="8">8.461899089060951E+00   5.029060709653236E+00   5.066128383145524E+00</atom>
+        <atom name="C" index="9">-1.229536258453440E-02   3.361121201991210E+00   3.359131914887386E+00</atom>
+        <atom name="C" index="10">1.668836209548347E+00   5.056406732303046E+00   5.039787125020258E+00</atom>
+        <atom name="C" index="11">3.375437430897753E+00   6.739703712556839E+00   3.365811073955264E+00</atom>
+        <atom name="C" index="12">5.038339338830836E+00   8.414916945540856E+00   5.069764631736394E+00</atom>
+        <atom name="C" index="13">3.379792500555336E+00   3.351853420796008E+00   6.742530183750819E+00</atom>
+        <atom name="C" index="14">5.069688965162179E+00   5.023942618747860E+00   8.436084363522165E+00</atom>
+        <atom name="C" index="15">6.728131300969748E+00   6.751435827323058E+00   6.726229567575098E+00</atom>
+        <atom name="C" index="16">8.391709015523265E+00   8.395060249450891E+00   8.426725017834842E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>11</n_scf_steps>
+        <scf_error>4.371545525208732E-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="3">1.009876115615632E+01   1.009054131770284E+01   1.351318850664482E+01</atom>
+        <atom name="C" index="4">5.072150383205263E+00   5.055339145336725E+00   1.713130159779941E+00</atom>
+        <atom name="C" index="5">3.371788586736027E+00  -1.627591253152273E-02   3.399109411166441E+00</atom>
+        <atom name="C" index="6">5.065673730288284E+00   1.665562157284786E+00   5.051892926702863E+00</atom>
+        <atom name="C" index="7">6.724106288374130E+00   3.344195409891765E+00   3.387828756661720E+00</atom>
+        <atom name="C" index="8">8.461899089060951E+00   5.029060709653236E+00   5.066128383145524E+00</atom>
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+        <atom name="C" index="15">6.728131300969748E+00   6.751435827323058E+00   6.726229567575098E+00</atom>
+        <atom name="C" index="16">8.391709015523265E+00   8.395060249450891E+00   8.426725017834842E+00</atom>
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+      <ecutrho>1.200000000000000E+02</ecutrho>
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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>
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+      <etxc>-3.471208349162203E+01</etxc>
+      <ewald>-1.022801925272895E+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>
+      <fermi_energy>4.937502574164944E-01</fermi_energy>
+      <highestOccupiedLevel>4.937502574164944E-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>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+   3.447160270579236E-03   6.085590232070975E-04   1.274552132944884E-02
+  -5.120486310430144E-03  -4.694319037753435E-03   1.608575218888762E-02
+   1.012609421975423E-02   5.772829115787947E-03  -7.091583001821565E-03
+  -6.689162394282543E-03  -5.036145927840565E-03  -8.359999892756220E-03
+   2.213597860768720E-03  -3.421155806323223E-03  -1.546668809829831E-02
+  -9.543530157200636E-03   2.452628823899501E-03   4.760613862370327E-03
+   1.232672290630610E-02   6.411048330774700E-03  -4.427821155069705E-03
+  -1.812207029375454E-02   5.877694386167276E-03   1.178747526059931E-03
+   5.443720375425388E-03  -4.322081062211401E-03   3.351818587769454E-03
+   1.042448470548237E-02  -9.831760717983373E-03   2.450632907653702E-03
+  -7.387510414899713E-03  -3.161928772805567E-03   2.968615746608816E-03
+   4.070376493129738E-03   3.471279949344599E-03  -6.232650526427893E-03
+  -9.446801529416338E-03   1.895037862698524E-03   6.110409302268004E-04
+  -9.597367670958531E-03   9.534481550055821E-03  -6.421448631735473E-03
+   4.513835226232049E-03  -1.632106836186150E-02   6.779617604101198E-03
+   1.334093671326463E-02   1.076490064484359E-02  -2.932169377017520E-03
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>9.233443000000001E+00</cpu>
+      <wall>1.045270490646362E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.842600000000000E-01</cpu>
+      <wall>4.721360206604004E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.002400000000001E-02</cpu>
+      <wall>1.217389106750488E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>2.338000000000000E-03</cpu>
+      <wall>2.339124679565430E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>1.008999999999996E-03</cpu>
+      <wall>1.009941101074219E-03</wall>
+    </partial>
+    <partial label="fft" calls="130">
+      <cpu>2.681499999999915E-02</cpu>
+      <wall>3.994965553283691E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="37755">
+      <cpu>2.401881999999991E+00</cpu>
+      <wall>2.942453622817993E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>2.921000000000000E-03</cpu>
+      <wall>9.538173675537109E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="12">
+      <cpu>5.221799999999988E-02</cpu>
+      <wall>6.474065780639648E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="13">
+      <cpu>5.529499999999921E-02</cpu>
+      <wall>6.663370132446289E-02</wall>
+    </partial>
+    <partial label="v_h" calls="12">
+      <cpu>2.459999999999241E-03</cpu>
+      <wall>3.607749938964844E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.639750000000000E-01</cpu>
+      <wall>4.416859149932861E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="336">
+      <cpu>1.480780000000017E-01</cpu>
+      <wall>1.583893299102783E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="336">
+      <cpu>1.459670000000095E-01</cpu>
+      <wall>1.566586494445801E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>3.928000000000098E-03</cpu>
+      <wall>6.187200546264648E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>3.880000000000050E-03</cpu>
+      <wall>6.119489669799805E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.441929999999999E-01</cpu>
+      <wall>4.124891757965088E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.441260000000000E-01</cpu>
+      <wall>4.124181270599365E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.439450000000000E-01</cpu>
+      <wall>4.122028350830078E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.861680000000000E-01</cpu>
+      <wall>3.512969017028809E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="694">
+      <cpu>5.921099000000003E+00</cpu>
+      <wall>6.885356187820435E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="694">
+      <cpu>5.917350999999999E+00</cpu>
+      <wall>6.881772994995117E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="694">
+      <cpu>5.880194000000007E+00</cpu>
+      <wall>6.841239452362061E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="694">
+      <cpu>4.447766000000015E+00</cpu>
+      <wall>5.343344449996948E+00</wall>
+    </partial>
+    <partial label="fftw" calls="37614">
+      <cpu>4.755767999999907E+00</cpu>
+      <wall>5.726147651672363E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="694">
+      <cpu>6.486870000000184E-01</cpu>
+      <wall>7.056477069854736E-01</wall>
+    </partial>
+    <partial label="calbec" calls="750">
+      <cpu>7.022119999999994E-01</cpu>
+      <wall>7.616760730743408E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="694">
+      <cpu>7.753420000000126E-01</cpu>
+      <wall>7.844810485839844E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.720100000000003E-02</cpu>
+      <wall>2.920794486999512E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.993499999999998E-02</cpu>
+      <wall>2.094578742980957E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="680">
+      <cpu>6.571590000000036E-01</cpu>
+      <wall>6.654446125030518E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.032700000000003E-02</cpu>
+      <wall>1.045894622802734E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>8.702078000000000E+00</cpu>
+      <wall>9.816781997680664E+00</wall>
+    </partial>
+    <partial label="c_bands" calls="11">
+      <cpu>7.855510000000000E+00</cpu>
+      <wall>8.785947084426880E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="154">
+      <cpu>7.503529999999993E+00</cpu>
+      <wall>8.429429292678833E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="154">
+      <cpu>1.253499999999885E-01</cpu>
+      <wall>1.272523403167725E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="526">
+      <cpu>1.506920000000100E-01</cpu>
+      <wall>1.541209220886230E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="526">
+      <cpu>1.771400000001044E-02</cpu>
+      <wall>1.822972297668457E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="526">
+      <cpu>4.462990000000087E-01</cpu>
+      <wall>4.554119110107422E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="666">
+      <cpu>6.414909999999914E-01</cpu>
+      <wall>6.479573249816895E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="406">
+      <cpu>3.312120000000025E-01</cpu>
+      <wall>3.351263999938965E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="11">
+      <cpu>7.809759999999990E-01</cpu>
+      <wall>9.379835128784180E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="11">
+      <cpu>6.799999999884676E-05</cpu>
+      <wall>6.604194641113281E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="11">
+      <cpu>7.769469999999981E-01</cpu>
+      <wall>9.317069053649902E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="154">
+      <cpu>1.126999999999789E-02</cpu>
+      <wall>1.274013519287109E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="154">
+      <cpu>6.274899999998951E-02</cpu>
+      <wall>6.803393363952637E-02</wall>
+    </partial>
+    <partial label="ffts" calls="11">
+      <cpu>1.686999999996885E-03</cpu>
+      <wall>2.676248550415039E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="11">
+      <cpu>1.311000000001172E-03</cpu>
+      <wall>2.398252487182617E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="11">
+      <cpu>1.103699999999819E-02</cpu>
+      <wall>1.524949073791504E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.159379999999999E-01</cpu>
+      <wall>1.189939975738525E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.159309999999998E-01</cpu>
+      <wall>1.189870834350586E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.007499999999997E-01</cpu>
+      <wall>1.028099060058594E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>6.199999999996209E-04</cpu>
+      <wall>1.615047454833984E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>9.372999999998299E-03</cpu>
+      <wall>9.377002716064453E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.129000000000715E-03</cpu>
+      <wall>4.133939743041992E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 4:48"></closed>
+</qes:espresso>

1_data_prepare/data/disp-11/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    -0.003411927627  -0.001091706576   0.000733092638
+  C     0.121660964269   0.124351781149   0.126218624334
+  C     1.001755209582   1.002974652025   0.495212696211
+  C     0.125827490525   0.128321497809   0.624150158364
+  C     0.000819276098   0.503450766171  -0.003233865953
+  C     0.122523836731   0.626942553294   0.124568268247
+  C     0.000587322778   0.502009194036   0.495536030934
+  C     0.121152207769   0.630426063150   0.624926941169
+  C     0.499398827111  -0.001059589444  -0.000764471585
+  C     0.625114328962   0.122556122072   0.125021700273
+  C     0.499215527079   0.000114587732   0.500643631572
+  C     0.626522544936   0.125595176471   0.621860490302
+  C     0.498066806662   0.502211669103  -0.000807359634
+  C     0.622368331634   0.629154965793   0.122951530207
+  C     0.500658765449   0.497201455587   0.500940894402
+  C     0.625315986276   0.624818818733   0.620121237055
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-11/scf/pw.out

@@ -0,0 +1,520 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 4:37 
+
+     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
+     10561 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) = (  -0.0005072  -0.0037884  -0.0063691  )
+         2           C   tau(   2) = (   0.3543601   0.3505547   0.3479146  )
+         3           C   tau(   3) = (   2.1187569   2.1170323   2.8351162  )
+         4           C   tau(   4) = (   1.0641556   1.0606286   0.3594209  )
+         5           C   tau(   5) = (   0.7074135  -0.0034147   0.7131455  )
+         6           C   tau(   6) = (   1.0627968   0.3494410   1.0599055  )
+         7           C   tau(   7) = (   1.4107420   0.7016244   0.7107788  )
+         8           C   tau(   8) = (   1.7753372   1.0551152   1.0628922  )
+         9           C   tau(   9) = (  -0.0025796   0.7051755   0.7047581  )
+        10           C   tau(  10) = (   0.3501279   1.0608525   1.0573657  )
+        11           C   tau(  11) = (   0.7081791   1.4140144   0.7061594  )
+        12           C   tau(  12) = (   1.0570619   1.7654802   1.0636551  )
+        13           C   tau(  13) = (   0.7090928   0.7032311   1.4146074  )
+        14           C   tau(  14) = (   1.0636392   1.0540415   1.7699212  )
+        15           C   tau(  15) = (   1.4115864   1.4164758   1.4111875  )
+        16           C   tau(  16) = (   1.7606111   1.7613142   1.7679576  )
+
+     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              =    -192.47589310 Ry
+     estimated scf accuracy    <       0.86173118 Ry
+
+     iteration #  2     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.35E-03,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        1.9 secs
+
+     total energy              =    -192.52652836 Ry
+     estimated scf accuracy    <       0.03000894 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              =    -192.53835584 Ry
+     estimated scf accuracy    <       0.00067105 Ry
+
+     iteration #  4     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.05E-06,  avg # of iterations =  5.4
+
+     total cpu time spent up to now is        4.1 secs
+
+     total energy              =    -192.53908084 Ry
+     estimated scf accuracy    <       0.00008317 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.30E-07,  avg # of iterations =  3.5
+
+     total cpu time spent up to now is        5.0 secs
+
+     total energy              =    -192.53910327 Ry
+     estimated scf accuracy    <       0.00000729 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.14E-08,  avg # of iterations =  4.0
+
+     total cpu time spent up to now is        5.9 secs
+
+     total energy              =    -192.53910634 Ry
+     estimated scf accuracy    <       0.00000048 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  7.52E-10,  avg # of iterations =  5.0
+
+     total cpu time spent up to now is        7.0 secs
+
+     total energy              =    -192.53910655 Ry
+     estimated scf accuracy    <       0.00000009 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.39E-10,  avg # of iterations =  3.0
+
+     total cpu time spent up to now is        7.8 secs
+
+     total energy              =    -192.53910655 Ry
+     estimated scf accuracy    <       0.00000003 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.41E-11,  avg # of iterations =  2.5
+
+     total cpu time spent up to now is        8.6 secs
+
+     total energy              =    -192.53910656 Ry
+     estimated scf accuracy    <          2.3E-09 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  3.61E-12,  avg # of iterations =  3.8
+
+     total cpu time spent up to now is        9.4 secs
+
+     total energy              =    -192.53910656 Ry
+     estimated scf accuracy    <          1.0E-09 Ry
+
+     iteration # 11     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.62E-12,  avg # of iterations =  2.9
+
+     total cpu time spent up to now is       10.3 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1344  -2.4291  -2.3514  -2.3411  -2.3314  -0.0652  -0.0594  -0.0481
+     0.0170   0.5030   0.5340   0.5561   0.6030   0.6564   0.6736   7.0049
+     7.0171   7.0276   7.0697   7.0819   7.0839  10.4192  10.4790  10.5374
+    10.5454  10.5690  10.5851  10.6513  10.6651  13.3113  13.3716  13.4356
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3684  -5.1205  -2.4273  -2.3822  -2.3515  -1.5692  -1.5263  -1.4913
+     1.2968   1.3405   1.3686   3.0860   3.1374   3.1632   3.9776   5.6645
+     5.6934   5.7291   7.6659   7.7263   7.7446   8.3184   8.3603   8.4023
+     9.3357   9.3954   9.4328   9.6404  11.0046  11.0874  12.3124  12.3991
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1138  -4.1223  -3.5241  -3.4507  -3.4348  -3.3764   1.0398   1.0961
+     1.1523   1.1903   2.7272   2.8150   2.8302   2.8849   5.5050   5.5170
+     5.5711   5.5832   6.1726   7.6039   7.6744   7.6890   7.7454   8.0280
+     8.0675  10.3055  10.3629  10.4048  10.4840  10.8045  10.8336  11.1463
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1108  -5.3885  -5.3216  -3.1964  -3.1642  -0.7192  -0.6174  -0.5469
+     1.6270   1.6690   2.3893   3.9688   4.6698   4.6880   5.4606   5.5406
+     6.0069   6.0351   6.1165   6.1711   7.4186   7.4539   7.6462   8.4569
+     8.5685   8.5828   8.6903   9.5189   9.5810   9.8961   9.9570  12.0355
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3681  -5.1214  -2.4332  -2.3948  -2.3298  -1.5835  -1.5347  -1.4645
+     1.2681   1.3486   1.3717   3.0547   3.1326   3.1868   3.9859   5.6593
+     5.7052   5.7555   7.6834   7.7126   7.7237   8.3085   8.3709   8.4439
+     9.3416   9.3898   9.4062   9.6335  11.0025  11.0798  12.3118  12.4000
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3682  -5.1208  -2.4297  -2.4037  -2.3233  -1.5861  -1.5320  -1.4589
+     1.2599   1.3369   1.3743   3.0403   3.1129   3.1867   3.9979   5.6870
+     5.7188   5.7739   7.6747   7.6965   7.7126   8.3509   8.3829   8.4554
+     9.3551   9.3650   9.3885   9.6492  11.0018  11.0540  12.3191  12.3689
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3687  -5.1196  -2.4289  -2.3709  -2.3642  -1.5680  -1.5198  -1.5051
+     1.3201   1.3344   1.3693   3.1114   3.1497   3.1602   3.9639   5.6320
+     5.6788   5.7228   7.6858   7.7305   7.7476   8.2670   8.3488   8.4110
+     9.3344   9.4159   9.4418   9.6253  11.0291  11.0742  12.3447  12.4007
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1138  -4.1220  -3.5155  -3.4585  -3.4253  -3.3883   1.0709   1.1080
+     1.1223   1.1811   2.7485   2.7976   2.8301   2.8776   5.5099   5.5294
+     5.5547   5.5769   6.1746   7.6143   7.6618   7.6942   7.7436   8.0367
+     8.0600  10.3245  10.3867  10.4095  10.4566  10.7853  10.8325  11.1485
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1137  -4.1222  -3.5161  -3.4429  -3.4377  -3.3909   1.0825   1.1125
+     1.1305   1.1553   2.7519   2.8096   2.8220   2.8743   5.5188   5.5321
+     5.5542   5.5644   6.1723   7.6114   7.6677   7.6890   7.7388   8.0510
+     8.0547  10.3447  10.3725  10.4001  10.4482  10.8044  10.8156  11.1590
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1082  -5.3873  -5.3275  -3.2295  -3.1232  -0.7378  -0.5735  -0.5640
+     1.6053   1.6200   2.4273   3.9808   4.5518   4.7107   5.5382   5.5550
+     6.0131   6.0642   6.1226   6.1771   7.4052   7.4212   7.6974   8.4989
+     8.5464   8.6338   8.6725   9.4391   9.5594   9.9421   9.9816  11.9610
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1096  -5.3861  -5.3264  -3.1983  -3.1599  -0.7211  -0.6138  -0.5471
+     1.6196   1.6626   2.3960   3.9741   4.6466   4.6907   5.4728   5.5470
+     6.0012   6.0490   6.1139   6.1752   7.4078   7.4526   7.6518   8.4600
+     8.5541   8.6110   8.6889   9.5072   9.5799   9.8996   9.9577  12.0258
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1094  -5.3836  -5.3292  -3.2085  -3.1475  -0.7349  -0.5873  -0.5516
+     1.6016   1.6370   2.4190   3.9766   4.5957   4.6833   5.5097   5.5572
+     6.0171   6.0604   6.1260   6.1771   7.3947   7.4309   7.6883   8.5191
+     8.5603   8.6059   8.6656   9.4595   9.5580   9.9341   9.9808  11.9682
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1086  -5.3817  -5.3329  -3.1888  -3.1669  -0.7384  -0.6027  -0.5364
+     1.6008   1.6587   2.4073   3.9752   4.6499   4.6593   5.4995   5.5507
+     6.0011   6.0336   6.1352   6.1820   7.3863   7.4510   7.6772   8.4929
+     8.5501   8.6058   8.6764   9.5004   9.5578   9.9290   9.9561  11.9990
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1105  -5.3767  -5.3342  -3.1935  -3.1657  -0.7307  -0.5833  -0.5615
+     1.6194   1.6390   2.4072   3.9737   4.6364   4.6757   5.4989   5.5451
+     6.0150   6.0434   6.1311   6.1679   7.4153   7.4303   7.6677   8.5005
+     8.5628   8.5960   8.6689   9.4913   9.5709   9.8972   9.9828  11.9986
+
+     highest occupied level (ev):    13.4356
+
+!    total energy              =    -192.53910656 Ry
+     estimated scf accuracy    <          8.7E-11 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.98421674 Ry
+     hartree contribution      =      15.46122874 Ry
+     xc contribution           =     -69.42416698 Ry
+     ewald contribution        =    -204.56038505 Ry
+
+     convergence has been achieved in  11 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =     0.00689432    0.00121712    0.02549104
+     atom    2 type  1   force =    -0.01024097   -0.00938864    0.03217150
+     atom    3 type  1   force =     0.02025219    0.01154566   -0.01418317
+     atom    4 type  1   force =    -0.01337832   -0.01007229   -0.01672000
+     atom    5 type  1   force =     0.00442720   -0.00684231   -0.03093338
+     atom    6 type  1   force =    -0.01908706    0.00490526    0.00952123
+     atom    7 type  1   force =     0.02465345    0.01282210   -0.00885564
+     atom    8 type  1   force =    -0.03624414    0.01175539    0.00235750
+     atom    9 type  1   force =     0.01088744   -0.00864416    0.00670364
+     atom   10 type  1   force =     0.02084897   -0.01966352    0.00490127
+     atom   11 type  1   force =    -0.01477502   -0.00632386    0.00593723
+     atom   12 type  1   force =     0.00814075    0.00694256   -0.01246530
+     atom   13 type  1   force =    -0.01889360    0.00379008    0.00122208
+     atom   14 type  1   force =    -0.01919474    0.01906896   -0.01284290
+     atom   15 type  1   force =     0.00902767   -0.03264214    0.01355924
+     atom   16 type  1   force =     0.02668187    0.02152980   -0.00586434
+     The non-local contrib.  to forces
+     atom    1 type  1   force =     0.00496223    0.00400712    0.02414351
+     atom    2 type  1   force =    -0.00346010   -0.00095535    0.02471619
+     atom    3 type  1   force =     0.01169374    0.00510918   -0.02103452
+     atom    4 type  1   force =    -0.01520306   -0.01092868   -0.01641090
+     atom    5 type  1   force =     0.00331896   -0.00526605   -0.02064599
+     atom    6 type  1   force =    -0.00963047    0.00114029    0.00536540
+     atom    7 type  1   force =     0.01518016    0.00871483   -0.00919697
+     atom    8 type  1   force =    -0.03035690    0.01122778    0.00033618
+     atom    9 type  1   force =     0.00634126   -0.00210918    0.00534199
+     atom   10 type  1   force =     0.01064683   -0.01138032    0.00734995
+     atom   11 type  1   force =    -0.01043847   -0.00785137    0.00621752
+     atom   12 type  1   force =     0.01123733   -0.00044051   -0.01005964
+     atom   13 type  1   force =    -0.01123347    0.00180213   -0.00355768
+     atom   14 type  1   force =    -0.01541962    0.01133163   -0.00950764
+     atom   15 type  1   force =     0.00777556   -0.02076248    0.01799006
+     atom   16 type  1   force =     0.02452724    0.01626117   -0.00102521
+     The ionic contribution  to forces
+     atom    1 type  1   force =    -0.00493173   -0.07827831    0.16480597
+     atom    2 type  1   force =    -0.05699554   -0.15888717    0.16997214
+     atom    3 type  1   force =     0.12801715    0.09229712    0.05512872
+     atom    4 type  1   force =     0.06553892    0.02363479   -0.03678740
+     atom    5 type  1   force =    -0.11561514    0.02661905   -0.14311765
+     atom    6 type  1   force =    -0.12717816    0.06608971    0.05194206
+     atom    7 type  1   force =     0.09743767    0.14932674   -0.01978752
+     atom    8 type  1   force =    -0.11339748    0.02786891   -0.03555442
+     atom    9 type  1   force =     0.08590786   -0.17746999    0.07499481
+     atom   10 type  1   force =     0.13048667   -0.15761021    0.05169273
+     atom   11 type  1   force =     0.03098334    0.00955033   -0.02622483
+     atom   12 type  1   force =     0.03065468    0.05525767   -0.05151992
+     atom   13 type  1   force =    -0.12427122    0.04100116    0.00444010
+     atom   14 type  1   force =    -0.10866317    0.09014539   -0.09846308
+     atom   15 type  1   force =    -0.00084065   -0.12015468   -0.11101557
+     atom   16 type  1   force =     0.08286680    0.11060949   -0.05050613
+     The local contribution  to forces
+     atom    1 type  1   force =     0.00681257    0.07544601   -0.16175892
+     atom    2 type  1   force =     0.04960532    0.14946068   -0.16065292
+     atom    3 type  1   force =    -0.11798484   -0.08500478   -0.04881681
+     atom    4 type  1   force =    -0.06408034   -0.02316997    0.03530604
+     atom    5 type  1   force =     0.11659053   -0.02805487    0.13108365
+     atom    6 type  1   force =     0.11689703   -0.06209693   -0.04730689
+     atom    7 type  1   force =    -0.08674642   -0.14426895    0.01989889
+     atom    8 type  1   force =     0.10550506   -0.02705301    0.03765166
+     atom    9 type  1   force =    -0.08057258    0.16972675   -0.07290219
+     atom   10 type  1   force =    -0.11916163    0.14818967   -0.05383833
+     atom   11 type  1   force =    -0.03579399   -0.00815753    0.02609060
+     atom   12 type  1   force =    -0.03344065   -0.04724327    0.04841222
+     atom   13 type  1   force =     0.11551273   -0.03889552    0.00009777
+     atom   14 type  1   force =     0.10386415   -0.08101974    0.09429126
+     atom   15 type  1   force =     0.00236144    0.10642753    0.10673411
+     atom   16 type  1   force =    -0.07931552   -0.10419304    0.04569202
+     The core correction contribution to forces
+     atom    1 type  1   force =     0.00005137    0.00003893   -0.00169439
+     atom    2 type  1   force =     0.00060877    0.00098886   -0.00185993
+     atom    3 type  1   force =    -0.00147053   -0.00085586    0.00053944
+     atom    4 type  1   force =     0.00036987    0.00039257    0.00117323
+     atom    5 type  1   force =     0.00012798   -0.00014070    0.00174633
+     atom    6 type  1   force =     0.00082016   -0.00022692   -0.00047834
+     atom    7 type  1   force =    -0.00121805   -0.00094521    0.00022671
+     atom    8 type  1   force =     0.00200444   -0.00028405   -0.00007996
+     atom    9 type  1   force =    -0.00078920    0.00120349   -0.00072785
+     atom   10 type  1   force =    -0.00112147    0.00113362   -0.00029895
+     atom   11 type  1   force =     0.00047922    0.00013444   -0.00014593
+     atom   12 type  1   force =    -0.00030696   -0.00063249    0.00070120
+     atom   13 type  1   force =     0.00109522   -0.00011736    0.00024200
+     atom   14 type  1   force =     0.00101942   -0.00138908    0.00083548
+     atom   15 type  1   force =    -0.00026888    0.00185043   -0.00015432
+     atom   16 type  1   force =    -0.00139532   -0.00114386   -0.00002911
+     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 =    -0.00000010    0.00000337   -0.00000512
+     atom    2 type  1   force =     0.00000059    0.00000434   -0.00000395
+     atom    3 type  1   force =    -0.00000332    0.00000000    0.00000003
+     atom    4 type  1   force =    -0.00000369   -0.00000102   -0.00000095
+     atom    5 type  1   force =     0.00000489    0.00000026    0.00000029
+     atom    6 type  1   force =     0.00000439   -0.00000089   -0.00000098
+     atom    7 type  1   force =     0.00000011   -0.00000532    0.00000327
+     atom    8 type  1   force =     0.00000076   -0.00000424    0.00000406
+     atom    9 type  1   force =     0.00000013    0.00000477   -0.00000310
+     atom   10 type  1   force =    -0.00000142    0.00000372   -0.00000411
+     atom   11 type  1   force =    -0.00000511    0.00000029   -0.00000012
+     atom   12 type  1   force =    -0.00000363    0.00000118    0.00000086
+     atom   13 type  1   force =     0.00000315   -0.00000033   -0.00000009
+     atom   14 type  1   force =     0.00000450    0.00000075    0.00000109
+     atom   15 type  1   force =     0.00000021   -0.00000293    0.00000496
+     atom   16 type  1   force =    -0.00000131   -0.00000396    0.00000411
+
+     Total force =     0.111800     Total SCF correction =     0.000021
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.38s CPU      0.47s WALL (       1 calls)
+     electrons    :      8.70s CPU      9.82s 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      :      0.00s CPU      0.01s WALL (       1 calls)
+     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      7.86s CPU      8.79s WALL (      11 calls)
+     sum_band     :      0.78s CPU      0.94s 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    :      0.15s CPU      0.16s WALL (     336 calls)
+     init_us_2:cp :      0.15s CPU      0.16s WALL (     336 calls)
+     cegterg      :      7.50s CPU      8.43s WALL (     154 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.66s CPU      0.67s WALL (     680 calls)
+     h_psi        :      5.92s CPU      6.88s WALL (     694 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     526 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.65s CPU      0.71s WALL (     694 calls)
+     vloc_psi     :      4.45s CPU      5.34s WALL (     694 calls)
+     add_vuspsi   :      0.78s CPU      0.78s WALL (     694 calls)
+
+     General routines
+     calbec       :      0.70s CPU      0.76s WALL (     750 calls)
+     fft          :      0.03s CPU      0.04s WALL (     130 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      11 calls)
+     fftw         :      4.76s CPU      5.73s WALL (   37614 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :      9.25s CPU     10.51s WALL
+
+ 
+   This run was terminated on:  13: 4:48   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-11/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-11/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:41:21 
+
+     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
+     14113 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:  11:41:21   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-15/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-15/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-15/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-15/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-15/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-15/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+-3.426875938787656353e-03 8.839718325563609147e-01 1.792856782780430258e+00 2.663959480580724293e+00 1.771278720775069759e+00 2.671501790211203708e+00 3.563390336057296715e+00 4.464909353208023290e+00 3.261330220443758084e-03 8.899009780662939795e-01 1.776456561955921165e+00 2.681310097792816372e+00 1.762680704789275410e+00 2.674282867167500299e+00 3.566623650688790281e+00 4.460253014757022960e+00
+-3.714408658942371360e-03 8.806442409806218841e-01 1.796215549797036681e+00 2.670004795625801286e+00 7.129984295366274642e-03 8.988595991035811528e-01 1.795093296883373934e+00 2.681181010862994096e+00 1.770988863102151534e+00 2.670022768083700981e+00 3.552915384758482453e+00 4.445945703626098755e+00 1.800464562527131385e+00 2.669800807421061517e+00 3.578033016528007426e+00 4.455113875023200443e+00
+-1.407511693791001911e-02 9.092727038516573712e-01 7.216720633719679416e-03 8.966437450360884576e-01 1.781096744875377391e+00 2.679692631395861557e+00 1.772689365588609789e+00 2.672154533893000394e+00 1.792740269044054591e+00 2.685740090536100855e+00 1.767933707133096499e+00 2.692797940093213160e+00 3.569110172382986335e+00 4.462741358282199755e+00 3.568142274199585184e+00 4.458180540905805955e+00

1_data_prepare/data/disp-41/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-41/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-41/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-41/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-41/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-41/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+-1.583439847281945811e-01 9.108897485471708633e-01 1.581076997165949516e+00 2.831917794522464060e+00 1.746275162336067943e+00 2.555012372093785622e+00 3.653862903653517513e+00 4.427418111768142595e+00 4.972575115484590552e-02 8.894089743336826004e-01 1.641657401490206114e+00 2.622948691225892137e+00 1.612646061847484269e+00 2.693109111404393019e+00 3.608689791956849469e+00 4.465916451640598694e+00
+5.983282045108014036e-02 1.057676612904332458e+00 1.760619661122026613e+00 2.576886030793267501e+00 -8.475868340571670809e-03 9.120491723366989101e-01 1.791338651130399473e+00 2.696780153568865135e+00 1.753931171992685778e+00 2.765334018289757001e+00 3.667953717706400329e+00 4.411097093649580358e+00 2.034519881386995799e+00 2.670858478237419842e+00 3.618617244554426904e+00 4.442962923528064323e+00
+-8.581944200275685997e-02 8.181992321520082934e-01 8.807677074206504697e-02 9.314859372626439482e-01 1.995047466482087195e+00 2.712665452004479949e+00 1.808144042002169494e+00 2.647794616262378220e+00 1.813668030348845051e+00 2.671138500400090265e+00 1.711041414833966101e+00 2.785205045668573298e+00 3.651484542384526133e+00 4.481594323115826839e+00 3.611448354965117069e+00 4.446648134458587975e+00

1_data_prepare/data/disp-41/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-41/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 1191 blocks
+ 10%|████                                    | 120/1191 [00:15<02:18,  7.73it/s]
+ 20%|████████                                | 240/1191 [00:32<02:07,  7.46it/s]
+ 30%|████████████                            | 360/1191 [00:47<01:51,  7.48it/s]
+ 40%|████████████████                        | 480/1191 [01:05<01:38,  7.19it/s]
+ 50%|████████████████████▏                   | 600/1191 [01:19<01:17,  7.65it/s]
+ 60%|████████████████████████▏               | 720/1191 [01:38<01:06,  7.13it/s]
+ 71%|████████████████████████████▏           | 840/1191 [01:54<00:48,  7.31it/s]
+ 81%|████████████████████████████████▏       | 960/1191 [02:10<00:31,  7.28it/s]
+ 91%|████████████████████████████████████▎   | 1080/1191 [02:27<00:15,  7.25it/s]
+100%|████████████████████████████████████████| 1191/1191 [02:41<00:00,  7.37it/s]
+Done, elapsed time: 161.5s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:45
+

1_data_prepare/data/disp-41/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="13:11:28">This run was terminated on:  13:11:28   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">-2.992267643078811E-01   1.130676437991851E-01  -1.621752413852215E-01</atom>
+        <atom name="C" index="2">1.721332152698170E+00   1.998719124738116E+00   1.546172462542838E+00</atom>
+        <atom name="C" index="3">9.728455578719760E+00   1.006774204093059E+01   1.364774712492953E+01</atom>
+        <atom name="C" index="4">5.351549033551528E+00   4.869608847522904E+00   1.760253308541155E+00</atom>
+        <atom name="C" index="5">3.299981791629118E+00  -1.601706981545522E-02   3.770093313369640E+00</atom>
+        <atom name="C" index="6">4.828273623280215E+00   1.723523146120481E+00   5.126194766706190E+00</atom>
+        <atom name="C" index="7">6.904800177673959E+00   3.385139443582228E+00   3.416897029714223E+00</atom>
+        <atom name="C" index="8">8.366607661772429E+00   5.096175903286064E+00   5.003606653805170E+00</atom>
+        <atom name="C" index="9">9.396805092649679E-02   3.314449553072610E+00   3.427335854794238E+00</atom>
+        <atom name="C" index="10">1.680739372531852E+00   5.225723932258839E+00   5.047720201464692E+00</atom>
+        <atom name="C" index="11">3.102282876063878E+00   6.931427957079321E+00   3.233399658574981E+00</atom>
+        <atom name="C" index="12">4.956654660221925E+00   8.335765407485280E+00   5.263274731780798E+00</atom>
+        <atom name="C" index="13">3.047459389687493E+00   3.844685366940150E+00   6.900305726254808E+00</atom>
+        <atom name="C" index="14">5.089238639010454E+00   5.047191036268968E+00   8.468985863583219E+00</atom>
+        <atom name="C" index="15">6.819435368458660E+00   6.838195534963829E+00   6.824648297036403E+00</atom>
+        <atom name="C" index="16">8.439358980308681E+00   8.395983098627079E+00   8.402947137990022E+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>15</n_scf_steps>
+        <scf_error>9.865509345626221E-13</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>
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+        <atom name="C" index="16">8.439358980308681E+00   8.395983098627079E+00   8.402947137990022E+00</atom>
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+      <cpu>6.377482999999996E+00</cpu>
+      <wall>7.841142416000366E+00</wall>
+    </partial>
+    <partial label="fftw" calls="51884">
+      <cpu>6.833363000000065E+00</cpu>
+      <wall>8.395087718963623E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="1028">
+      <cpu>9.177469999999772E-01</cpu>
+      <wall>1.018156290054321E+00</wall>
+    </partial>
+    <partial label="calbec" calls="1084">
+      <cpu>9.666749999999737E-01</cpu>
+      <wall>1.069244146347046E+00</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="1028">
+      <cpu>1.147322000000013E+00</cpu>
+      <wall>1.164517879486084E+00</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.007599999999999E-02</cpu>
+      <wall>3.056192398071289E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>2.037299999999992E-02</cpu>
+      <wall>2.083301544189453E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="1014">
+      <cpu>1.041630000000026E+00</cpu>
+      <wall>1.057963371276855E+00</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.243000000000001E-03</cpu>
+      <wall>1.014852523803711E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>1.265383100000000E+01</cpu>
+      <wall>1.447121882438660E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="15">
+      <cpu>1.141161400000000E+01</cpu>
+      <wall>1.298544359207153E+01</wall>
+    </partial>
+    <partial label="cegterg" calls="210">
+      <cpu>1.092255500000000E+01</cpu>
+      <wall>1.248375916481018E+01</wall>
+    </partial>
+    <partial label="cegterg:init" calls="210">
+      <cpu>1.349769999999868E-01</cpu>
+      <wall>1.398186683654785E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="804">
+      <cpu>2.393720000000190E-01</cpu>
+      <wall>2.458915710449219E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="804">
+      <cpu>2.669699999999509E-02</cpu>
+      <wall>2.760219573974609E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="804">
+      <cpu>5.880669999999917E-01</cpu>
+      <wall>6.001112461090088E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="1000">
+      <cpu>1.027985999999995E+00</cpu>
+      <wall>1.042561769485474E+00</wall>
+    </partial>
+    <partial label="cegterg:last" calls="566">
+      <cpu>5.062040000000056E-01</cpu>
+      <wall>5.120394229888916E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="15">
+      <cpu>1.138371999999999E+00</cpu>
+      <wall>1.358103036880493E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="15">
+      <cpu>8.800000000164232E-05</cpu>
+      <wall>1.015663146972656E-04</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="15">
+      <cpu>1.130649999999997E+00</cpu>
+      <wall>1.349003791809082E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="210">
+      <cpu>1.541300000002366E-02</cpu>
+      <wall>1.801037788391113E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="210">
+      <cpu>9.179999999999211E-02</cpu>
+      <wall>1.033742427825928E-01</wall>
+    </partial>
+    <partial label="ffts" calls="15">
+      <cpu>3.115000000004642E-03</cpu>
+      <wall>3.859996795654297E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="15">
+      <cpu>3.077999999998582E-03</cpu>
+      <wall>3.527879714965820E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="15">
+      <cpu>2.251699999999701E-02</cpu>
+      <wall>2.363920211791992E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.142210000000006E-01</cpu>
+      <wall>1.173100471496582E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.142140000000005E-01</cpu>
+      <wall>1.173028945922852E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>9.889800000000015E-02</cpu>
+      <wall>9.999084472656250E-02</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>8.480000000012922E-04</cpu>
+      <wall>1.769065856933594E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.758000000000266E-03</cpu>
+      <wall>9.840011596679688E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.509000000000540E-03</cpu>
+      <wall>4.508018493652344E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13:11:28"></closed>
+</qes:espresso>

1_data_prepare/data/disp-41/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="13:11:28">This run was terminated on:  13:11:28   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">-2.992267643078811E-01   1.130676437991851E-01  -1.621752413852215E-01</atom>
+        <atom name="C" index="2">1.721332152698170E+00   1.998719124738116E+00   1.546172462542838E+00</atom>
+        <atom name="C" index="3">9.728455578719760E+00   1.006774204093059E+01   1.364774712492953E+01</atom>
+        <atom name="C" index="4">5.351549033551528E+00   4.869608847522904E+00   1.760253308541155E+00</atom>
+        <atom name="C" index="5">3.299981791629118E+00  -1.601706981545522E-02   3.770093313369640E+00</atom>
+        <atom name="C" index="6">4.828273623280215E+00   1.723523146120481E+00   5.126194766706190E+00</atom>
+        <atom name="C" index="7">6.904800177673959E+00   3.385139443582228E+00   3.416897029714223E+00</atom>
+        <atom name="C" index="8">8.366607661772429E+00   5.096175903286064E+00   5.003606653805170E+00</atom>
+        <atom name="C" index="9">9.396805092649679E-02   3.314449553072610E+00   3.427335854794238E+00</atom>
+        <atom name="C" index="10">1.680739372531852E+00   5.225723932258839E+00   5.047720201464692E+00</atom>
+        <atom name="C" index="11">3.102282876063878E+00   6.931427957079321E+00   3.233399658574981E+00</atom>
+        <atom name="C" index="12">4.956654660221925E+00   8.335765407485280E+00   5.263274731780798E+00</atom>
+        <atom name="C" index="13">3.047459389687493E+00   3.844685366940150E+00   6.900305726254808E+00</atom>
+        <atom name="C" index="14">5.089238639010454E+00   5.047191036268968E+00   8.468985863583219E+00</atom>
+        <atom name="C" index="15">6.819435368458660E+00   6.838195534963829E+00   6.824648297036403E+00</atom>
+        <atom name="C" index="16">8.439358980308681E+00   8.395983098627079E+00   8.402947137990022E+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>15</n_scf_steps>
+        <scf_error>9.865509345626221E-13</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">-2.992267643078811E-01   1.130676437991851E-01  -1.621752413852215E-01</atom>
+        <atom name="C" index="2">1.721332152698170E+00   1.998719124738116E+00   1.546172462542838E+00</atom>
+        <atom name="C" index="3">9.728455578719760E+00   1.006774204093059E+01   1.364774712492953E+01</atom>
+        <atom name="C" index="4">5.351549033551528E+00   4.869608847522904E+00   1.760253308541155E+00</atom>
+        <atom name="C" index="5">3.299981791629118E+00  -1.601706981545522E-02   3.770093313369640E+00</atom>
+        <atom name="C" index="6">4.828273623280215E+00   1.723523146120481E+00   5.126194766706190E+00</atom>
+        <atom name="C" index="7">6.904800177673959E+00   3.385139443582228E+00   3.416897029714223E+00</atom>
+        <atom name="C" index="8">8.366607661772429E+00   5.096175903286064E+00   5.003606653805170E+00</atom>
+        <atom name="C" index="9">9.396805092649679E-02   3.314449553072610E+00   3.427335854794238E+00</atom>
+        <atom name="C" index="10">1.680739372531852E+00   5.225723932258839E+00   5.047720201464692E+00</atom>
+        <atom name="C" index="11">3.102282876063878E+00   6.931427957079321E+00   3.233399658574981E+00</atom>
+        <atom name="C" index="12">4.956654660221925E+00   8.335765407485280E+00   5.263274731780798E+00</atom>
+        <atom name="C" index="13">3.047459389687493E+00   3.844685366940150E+00   6.900305726254808E+00</atom>
+        <atom name="C" index="14">5.089238639010454E+00   5.047191036268968E+00   8.468985863583219E+00</atom>
+        <atom name="C" index="15">6.819435368458660E+00   6.838195534963829E+00   6.824648297036403E+00</atom>
+        <atom name="C" index="16">8.439358980308681E+00   8.395983098627079E+00   8.402947137990022E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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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>-9.594506731062231E+01</etot>
+      <eband>1.010046226365599E+01</eband>
+      <ehart>8.219678846984134E+00</ehart>
+      <vtxc>-3.823604124406998E+01</vtxc>
+      <etxc>-3.478132006612442E+01</etxc>
+      <ewald>-1.012805719621378E+02</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>32</nbnd>
+      <nelec>6.400000000000000E+01</nelec>
+      <num_of_atomic_wfc>64</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>5.473313693271811E-01</fermi_energy>
+      <highestOccupiedLevel>5.473313693271811E-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>
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+        <npw>4813</npw>
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+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+   9.187538622354327E-02  -3.312361788088910E-02   8.223555716544198E-02
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+  -9.176616341862927E-02  -5.169199788922318E-02  -2.552163166297856E-02
+  -3.898960487663121E-02   1.080058296988258E-01  -1.919210382903292E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.317710500000000E+01</cpu>
+      <wall>1.510303902626038E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.846880000000000E-01</cpu>
+      <wall>4.784619808197021E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.034900000000000E-02</cpu>
+      <wall>1.585888862609863E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.215000000000001E-03</cpu>
+      <wall>1.389026641845703E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.684000000000000E-03</cpu>
+      <wall>3.696203231811523E-03</wall>
+    </partial>
+    <partial label="fft" calls="170">
+      <cpu>3.809900000000610E-02</cpu>
+      <wall>5.112981796264648E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="52069">
+      <cpu>3.429139999999913E+00</cpu>
+      <wall>4.292378425598145E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>7.829000000000003E-03</cpu>
+      <wall>9.835004806518555E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="16">
+      <cpu>7.900600000000502E-02</cpu>
+      <wall>8.934879302978516E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="17">
+      <cpu>7.861500000000277E-02</cpu>
+      <wall>8.974695205688477E-02</wall>
+    </partial>
+    <partial label="v_h" calls="16">
+      <cpu>5.018000000001521E-03</cpu>
+      <wall>5.297899246215820E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.606160000000000E-01</cpu>
+      <wall>4.458870887756348E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="448">
+      <cpu>2.159890000000004E-01</cpu>
+      <wall>2.368581295013428E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="448">
+      <cpu>2.132970000000078E-01</cpu>
+      <wall>2.343306541442871E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>3.965999999999914E-03</cpu>
+      <wall>6.479024887084961E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>3.913999999999918E-03</cpu>
+      <wall>6.413936614990234E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.406249999999999E-01</cpu>
+      <wall>4.148461818695068E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.405560000000001E-01</cpu>
+      <wall>4.147715568542480E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.403670000000001E-01</cpu>
+      <wall>4.145150184631348E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.804160000000001E-01</cpu>
+      <wall>3.526742458343506E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="1028">
+      <cpu>8.509215000000003E+00</cpu>
+      <wall>1.009648847579956E+01</wall>
+    </partial>
+    <partial label="h_psi" calls="1028">
+      <cpu>8.503680999999998E+00</cpu>
+      <wall>1.009102177619934E+01</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="1028">
+      <cpu>8.454648999999977E+00</cpu>
+      <wall>1.003542542457581E+01</wall>
+    </partial>
+    <partial label="vloc_psi" calls="1028">
+      <cpu>6.377482999999996E+00</cpu>
+      <wall>7.841142416000366E+00</wall>
+    </partial>
+    <partial label="fftw" calls="51884">
+      <cpu>6.833363000000065E+00</cpu>
+      <wall>8.395087718963623E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="1028">
+      <cpu>9.177469999999772E-01</cpu>
+      <wall>1.018156290054321E+00</wall>
+    </partial>
+    <partial label="calbec" calls="1084">
+      <cpu>9.666749999999737E-01</cpu>
+      <wall>1.069244146347046E+00</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="1028">
+      <cpu>1.147322000000013E+00</cpu>
+      <wall>1.164517879486084E+00</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.007599999999999E-02</cpu>
+      <wall>3.056192398071289E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>2.037299999999992E-02</cpu>
+      <wall>2.083301544189453E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="1014">
+      <cpu>1.041630000000026E+00</cpu>
+      <wall>1.057963371276855E+00</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.243000000000001E-03</cpu>
+      <wall>1.014852523803711E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>1.265383100000000E+01</cpu>
+      <wall>1.447121882438660E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="15">
+      <cpu>1.141161400000000E+01</cpu>
+      <wall>1.298544359207153E+01</wall>
+    </partial>
+    <partial label="cegterg" calls="210">
+      <cpu>1.092255500000000E+01</cpu>
+      <wall>1.248375916481018E+01</wall>
+    </partial>
+    <partial label="cegterg:init" calls="210">
+      <cpu>1.349769999999868E-01</cpu>
+      <wall>1.398186683654785E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="804">
+      <cpu>2.393720000000190E-01</cpu>
+      <wall>2.458915710449219E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="804">
+      <cpu>2.669699999999509E-02</cpu>
+      <wall>2.760219573974609E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="804">
+      <cpu>5.880669999999917E-01</cpu>
+      <wall>6.001112461090088E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="1000">
+      <cpu>1.027985999999995E+00</cpu>
+      <wall>1.042561769485474E+00</wall>
+    </partial>
+    <partial label="cegterg:last" calls="566">
+      <cpu>5.062040000000056E-01</cpu>
+      <wall>5.120394229888916E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="15">
+      <cpu>1.138371999999999E+00</cpu>
+      <wall>1.358103036880493E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="15">
+      <cpu>8.800000000164232E-05</cpu>
+      <wall>1.015663146972656E-04</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="15">
+      <cpu>1.130649999999997E+00</cpu>
+      <wall>1.349003791809082E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="210">
+      <cpu>1.541300000002366E-02</cpu>
+      <wall>1.801037788391113E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="210">
+      <cpu>9.179999999999211E-02</cpu>
+      <wall>1.033742427825928E-01</wall>
+    </partial>
+    <partial label="ffts" calls="15">
+      <cpu>3.115000000004642E-03</cpu>
+      <wall>3.859996795654297E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="15">
+      <cpu>3.077999999998582E-03</cpu>
+      <wall>3.527879714965820E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="15">
+      <cpu>2.251699999999701E-02</cpu>
+      <wall>2.363920211791992E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.142210000000006E-01</cpu>
+      <wall>1.173100471496582E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.142140000000005E-01</cpu>
+      <wall>1.173028945922852E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>9.889800000000015E-02</cpu>
+      <wall>9.999084472656250E-02</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>8.480000000012922E-04</cpu>
+      <wall>1.769065856933594E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.758000000000266E-03</cpu>
+      <wall>9.840011596679688E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.509000000000540E-03</cpu>
+      <wall>4.508018493652344E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13:11:28"></closed>
+</qes:espresso>

1_data_prepare/data/disp-41/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     0.018553036622  -0.042612313902  -0.001779047138
+  C     0.135265783169   0.094114433449   0.161251349879
+  C     1.037513237296   0.987178876749   0.456072314218
+  C     0.094821162597   0.166318713450   0.627602732117
+  C     0.033683268287   0.525623563157  -0.036059457899
+  C     0.149944246276   0.610545087546   0.105746578765
+  C    -0.007622681603   0.514531580723   0.509820229200
+  C     0.128561348283   0.613741600402   0.627474579751
+  C     0.493113744525   0.015343791643  -0.001403295095
+  C     0.637379246884   0.111468104423   0.137875594737
+  C     0.523876890026  -0.044190482420   0.504425246239
+  C     0.641064403003   0.139761234074   0.595576218381
+  C     0.570978183983   0.452706857992  -0.000605354521
+  C     0.625083220186   0.631321132488   0.123685627571
+  C     0.507622064744   0.504838926924   0.506848708139
+  C     0.620086152114   0.626521119349   0.625487979194
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-41/scf/pw.out

@@ -0,0 +1,556 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13:11:12 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     8 processors
+
+     MPI processes distributed on     1 nodes
+     9412 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) = (  -0.0627789   0.0237220  -0.0340250  )
+         2           C   tau(   2) = (   0.3611418   0.4193386   0.3243926  )
+         3           C   tau(   3) = (   2.0410654   2.1122489   2.8633470  )
+         4           C   tau(   4) = (   1.1227745   1.0216617   0.3693076  )
+         5           C   tau(   5) = (   0.6923482  -0.0033604   0.7909793  )
+         6           C   tau(   6) = (   1.0129894   0.3616014   1.0754943  )
+         7           C   tau(   7) = (   1.4486522   0.7102146   0.7168774  )
+         8           C   tau(   8) = (   1.7553448   1.0691963   1.0497749  )
+         9           C   tau(   9) = (   0.0197148   0.6953836   0.7190675  )
+        10           C   tau(  10) = (   0.3526252   1.0963759   1.0590301  )
+        11           C   tau(  11) = (   0.6508702   1.4542388   0.6783790  )
+        12           C   tau(  12) = (   1.0399242   1.7488739   1.1042542  )
+        13           C   tau(  13) = (   0.6393681   0.8066290   1.4477093  )
+        14           C   tau(  14) = (   1.0677408   1.0589191   1.7768241  )
+        15           C   tau(  15) = (   1.4307424   1.4346783   1.4318361  )
+        16           C   tau(  16) = (   1.7706082   1.7615078   1.7629689  )
+
+     number of k points=    14
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0740741
+        k(    2) = (   0.1178511   0.1178511  -0.1178511), wk =   0.1481481
+        k(    3) = (   0.2357023   0.0000000   0.0000000), wk =   0.1481481
+        k(    4) = (  -0.0000000  -0.2357023   0.2357023), wk =   0.1481481
+        k(    5) = (  -0.1178511  -0.1178511  -0.1178511), wk =   0.1481481
+        k(    6) = (  -0.1178511   0.1178511   0.1178511), wk =   0.1481481
+        k(    7) = (   0.1178511  -0.1178511   0.1178511), wk =   0.1481481
+        k(    8) = (   0.0000000   0.2357023   0.0000000), wk =   0.1481481
+        k(    9) = (   0.0000000   0.0000000   0.2357023), wk =   0.1481481
+        k(   10) = (   0.0000000   0.2357023   0.2357023), wk =   0.1481481
+        k(   11) = (  -0.2357023   0.0000000  -0.2357023), wk =   0.1481481
+        k(   12) = (   0.2357023   0.0000000  -0.2357023), wk =   0.1481481
+        k(   13) = (   0.2357023   0.2357023   0.0000000), wk =   0.1481481
+        k(   14) = (  -0.2357023   0.2357023   0.0000000), wk =   0.1481481
+
+     Dense  grid:    38517 G-vectors     FFT dimensions: (  48,  48,  48)
+
+     Estimated max dynamical RAM per process >      10.30 MB
+
+     Estimated total dynamical RAM >      82.36 MB
+
+     Initial potential from superposition of free atoms
+
+     starting charge      63.9993, renormalised to      64.0000
+     Starting wfcs are   64 randomized atomic wfcs
+
+     total cpu time spent up to now is        0.5 secs
+
+     Self-consistent Calculation
+
+     iteration #  1     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-02,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        1.4 secs
+
+     total energy              =    -191.78534260 Ry
+     estimated scf accuracy    <       0.98439879 Ry
+
+     iteration #  2     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.54E-03,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        2.1 secs
+
+     total energy              =    -191.87040200 Ry
+     estimated scf accuracy    <       0.05622149 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  8.78E-05,  avg # of iterations =  3.0
+
+     total cpu time spent up to now is        3.0 secs
+
+     total energy              =    -191.88726681 Ry
+     estimated scf accuracy    <       0.00872677 Ry
+
+     iteration #  4     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.36E-05,  avg # of iterations =  2.8
+
+     total cpu time spent up to now is        3.9 secs
+
+     total energy              =    -191.88983148 Ry
+     estimated scf accuracy    <       0.00030431 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.75E-07,  avg # of iterations =  6.4
+
+     total cpu time spent up to now is        5.2 secs
+
+     total energy              =    -191.89007853 Ry
+     estimated scf accuracy    <       0.00021460 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  3.35E-07,  avg # of iterations =  3.4
+
+     total cpu time spent up to now is        6.1 secs
+
+     total energy              =    -191.89013112 Ry
+     estimated scf accuracy    <       0.00000377 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.90E-09,  avg # of iterations =  6.3
+
+     total cpu time spent up to now is        7.5 secs
+
+     total energy              =    -191.89013356 Ry
+     estimated scf accuracy    <       0.00000770 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.90E-09,  avg # of iterations =  3.8
+
+     total cpu time spent up to now is        8.4 secs
+
+     total energy              =    -191.89013427 Ry
+     estimated scf accuracy    <       0.00000059 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  9.24E-10,  avg # of iterations =  5.1
+
+     total cpu time spent up to now is        9.6 secs
+
+     total energy              =    -191.89013461 Ry
+     estimated scf accuracy    <       0.00000033 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.18E-10,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is       10.2 secs
+
+     total energy              =    -191.89013458 Ry
+     estimated scf accuracy    <       0.00000009 Ry
+
+     iteration # 11     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.37E-10,  avg # of iterations =  5.1
+
+     total cpu time spent up to now is       11.2 secs
+
+     total energy              =    -191.89013462 Ry
+     estimated scf accuracy    <       0.00000002 Ry
+
+     iteration # 12     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.54E-11,  avg # of iterations =  2.2
+
+     total cpu time spent up to now is       11.9 secs
+
+     total energy              =    -191.89013462 Ry
+     estimated scf accuracy    <          6.1E-09 Ry
+
+     iteration # 13     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  9.53E-12,  avg # of iterations =  4.5
+
+     total cpu time spent up to now is       12.9 secs
+
+     total energy              =    -191.89013462 Ry
+     estimated scf accuracy    <          1.2E-10 Ry
+
+     iteration # 14     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.83E-13,  avg # of iterations =  5.2
+
+     total cpu time spent up to now is       14.1 secs
+
+     total energy              =    -191.89013462 Ry
+     estimated scf accuracy    <          1.8E-10 Ry
+
+     iteration # 15     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.83E-13,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is       15.0 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.3920  -3.5049  -3.0555  -2.6862  -2.2435  -1.3910  -0.6296  -0.4226
+     0.0339   0.2349   0.3571   0.6962   0.9106   1.3267   1.8314   6.4259
+     6.4550   6.7075   6.8025   7.1566   7.6713   8.8553   9.6897   9.9384
+    10.0711  10.3669  10.8802  11.6010  12.0050  13.4173  14.1238  14.8936
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.6685  -5.4863  -3.3842  -2.7609  -2.4733  -2.0934  -1.5913  -1.3524
+     0.8399   0.9704   1.8351   2.6497   3.1187   3.7346   3.8478   4.9383
+     5.1678   5.7896   7.0511   7.4396   7.6047   7.9313   8.1298   8.5818
+     8.9852   9.3660   9.8107  10.2354  10.6766  12.0514  12.7307  13.5431
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.4601  -4.4801  -4.2491  -4.0020  -3.4694  -3.1147  -0.1104   0.4271
+     0.8926   1.6716   2.2932   2.6119   2.9615   3.4912   4.9369   5.3539
+     5.4215   5.7929   6.0823   6.7142   7.2609   7.4837   7.9277   8.0666
+     8.5044   8.9008   9.9441  10.6196  10.9950  11.4206  12.3487  12.3920
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.6661  -5.9281  -4.9893  -3.8412  -3.2684  -1.8606  -0.6509  -0.2260
+     1.2354   1.6011   2.3375   3.6147   4.3592   4.5542   4.8446   5.1919
+     5.3689   5.8053   6.2307   6.8977   7.0086   7.2393   7.5248   7.8541
+     8.1939   8.6430   8.8261   9.5624   9.9593  10.4382  11.2535  13.2557
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.6535  -5.5197  -3.3690  -2.8943  -2.6244  -1.8844  -1.5728  -0.9766
+     0.4661   1.3620   1.4678   2.3881   3.1926   3.4824   3.9199   5.0864
+     5.3826   5.8812   6.8586   7.2207   7.5893   8.1115   8.4396   8.8081
+     8.9089   9.2980   9.9854  10.3120  10.9145  11.3766  12.9989  13.6684
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.6521  -5.5288  -3.3268  -2.7643  -2.5604  -2.0761  -1.5670  -1.0461
+     0.7035   1.0156   1.3693   2.1729   2.8358   3.5400   4.1745   5.3602
+     5.8755   6.4942   6.9507   7.2009   7.5174   8.0303   8.4180   8.5978
+     8.8636   9.0266   9.7744  10.7440  10.8788  11.4425  12.5479  13.2862
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.6816  -5.4337  -3.3204  -2.9521  -2.4690  -2.1216  -1.6180  -1.2505
+     0.6620   1.3480   1.7345   2.7725   3.1128   3.6482   3.9691   4.9509
+     5.2862   5.4109   6.8861   7.2549   7.5283   8.0161   8.2340   8.4264
+     8.9567   9.6404  10.0275  10.3874  10.5758  11.6380  12.8687  13.8100
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.4099  -4.7788  -4.3313  -4.0344  -3.3446  -2.8300   0.2342   0.6409
+     1.0092   1.3118   2.0420   2.3478   3.0311   3.4005   4.9181   5.0004
+     5.3872   5.5893   6.3527   6.7271   7.1947   7.7064   8.0470   8.1735
+     8.6603   9.6739   9.9833  10.3136  11.0893  11.3552  11.5971  12.2145
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.4078  -4.8145  -4.3630  -3.9910  -3.2205  -2.8898   0.1253   0.4699
+     0.9081   1.4369   1.9276   2.8420   3.1368   3.4839   4.8935   5.1379
+     5.2654   5.3946   6.0493   6.6615   7.3811   7.5948   8.0207   8.1283
+     8.7065   9.4391   9.7810  10.6198  10.9633  11.3570  11.9584  12.7085
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.4307  -6.2382  -4.9791  -3.9717  -2.9677  -1.5099  -1.0997  -0.2619
+     0.9839   1.6112   2.6380   3.4775   3.7260   4.5321   5.0012   5.2943
+     5.7162   5.9751   6.2714   6.7038   7.0426   7.3476   7.4554   7.9328
+     8.2395   8.7798   9.4408   9.7186  10.0649  10.5745  11.0427  12.3559
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.5821  -5.7674  -5.4759  -3.7108  -3.2650  -1.3775  -0.6278  -0.5137
+     1.2207   1.7218   2.1873   3.3627   4.2977   4.4904   4.5842   5.1400
+     5.7353   6.0407   6.2664   6.4704   6.9021   7.1798   7.5785   8.0871
+     8.5130   8.6873   9.2051   9.5857   9.8711  10.7447  10.9842  12.7620
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.5408  -5.7425  -5.6053  -3.6250  -3.1892  -1.2938  -0.8697  -0.4556
+     1.0300   1.4532   2.4031   3.6940   3.9467   4.5400   4.8608   5.1978
+     5.7148   5.8410   6.0414   6.6497   6.9630   7.3253   7.8393   8.2231
+     8.4587   8.9380   9.3146   9.4819  10.0105  10.3013  10.9992  12.2208
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.5431  -5.7722  -5.5618  -3.6192  -3.2796  -1.3429  -0.7820  -0.3087
+     0.8925   1.8763   2.1139   3.3491   4.3782   4.6439   4.9754   5.1526
+     5.4185   5.7773   6.1673   6.5783   7.0591   7.1657   7.6888   8.0192
+     8.3176   8.6883   9.2514   9.4997   9.8829  10.7075  11.1802  12.9329
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.5834  -5.7801  -5.4470  -3.7882  -3.1436  -1.3592  -0.8880  -0.2946
+     1.1007   1.5100   2.2208   3.5576   4.0465   4.6823   5.0071   5.1785
+     5.6158   5.7208   6.1762   6.6106   7.1234   7.3041   7.7171   7.9475
+     8.3221   8.7563   9.1239   9.6572  10.1042  10.6119  10.9195  12.6130
+
+     highest occupied level (ev):    14.8936
+
+!    total energy              =    -191.89013462 Ry
+     estimated scf accuracy    <          2.0E-12 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      63.79429174 Ry
+     hartree contribution      =      16.43935769 Ry
+     xc contribution           =     -69.56264013 Ry
+     ewald contribution        =    -202.56114392 Ry
+
+     convergence has been achieved in  15 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =     0.18375077   -0.06624724    0.16447111
+     atom    2 type  1   force =    -0.40550801   -0.48502809    0.43424033
+     atom    3 type  1   force =     0.57354546    0.29949900   -0.36015746
+     atom    4 type  1   force =    -0.28298664    0.19985981   -0.10733133
+     atom    5 type  1   force =     0.07905756    0.07457318   -0.33718274
+     atom    6 type  1   force =     0.05526677    0.11516433    0.02481076
+     atom    7 type  1   force =    -0.17362340   -0.05973034   -0.00602102
+     atom    8 type  1   force =    -0.01182498   -0.02910120    0.18529321
+     atom    9 type  1   force =    -0.12780054    0.07251355    0.00795479
+     atom   10 type  1   force =    -0.16944862    0.04383980   -0.08310394
+     atom   11 type  1   force =     0.34686281   -0.21417210    0.23767346
+     atom   12 type  1   force =    -0.01044490    0.10185539   -0.14929568
+     atom   13 type  1   force =     0.23238108   -0.23828486   -0.03176883
+     atom   14 type  1   force =    -0.02771582    0.07263110    0.10984480
+     atom   15 type  1   force =    -0.18353233   -0.10338400   -0.05104326
+     atom   16 type  1   force =    -0.07797921    0.21601166   -0.03838421
+     The non-local contrib.  to forces
+     atom    1 type  1   force =     0.14602258   -0.06023701    0.13403334
+     atom    2 type  1   force =    -0.23788862   -0.25653043    0.26587622
+     atom    3 type  1   force =     0.39198023    0.13203724   -0.22704513
+     atom    4 type  1   force =    -0.23928056    0.16478944   -0.05973354
+     atom    5 type  1   force =     0.02673282    0.04868815   -0.21595283
+     atom    6 type  1   force =     0.10932323   -0.01356959   -0.01951524
+     atom    7 type  1   force =    -0.14557724    0.03006776   -0.02603934
+     atom    8 type  1   force =    -0.00474965   -0.02677558    0.14579769
+     atom    9 type  1   force =    -0.11580741    0.11283089   -0.03594828
+     atom   10 type  1   force =    -0.08863946   -0.01084745   -0.01071033
+     atom   11 type  1   force =     0.19413136   -0.11813240    0.19628435
+     atom   12 type  1   force =     0.04603680    0.07136997   -0.13351272
+     atom   13 type  1   force =     0.19879050   -0.27183581   -0.06215876
+     atom   14 type  1   force =    -0.07679470    0.08691755    0.03216844
+     atom   15 type  1   force =    -0.11742945   -0.06618447   -0.02923385
+     atom   16 type  1   force =    -0.07325859    0.16246102    0.01844348
+     The ionic contribution  to forces
+     atom    1 type  1   force =     0.15863398   -0.14852173    0.99670653
+     atom    2 type  1   force =    -0.96227590   -2.58783610    1.48274742
+     atom    3 type  1   force =     2.02190280    1.39718286   -1.06849040
+     atom    4 type  1   force =    -0.78444168    0.58643053   -0.08810781
+     atom    5 type  1   force =     0.05401956    0.27193128   -1.54655601
+     atom    6 type  1   force =    -0.27871352    1.80359936    0.06691419
+     atom    7 type  1   force =    -0.68565554   -0.55695076    0.54690756
+     atom    8 type  1   force =    -0.42361212    0.01987541    0.14838224
+     atom    9 type  1   force =    -0.83771055   -0.61756773    0.71460637
+     atom   10 type  1   force =    -0.13362327    0.13066444   -0.33239835
+     atom   11 type  1   force =     1.92503388   -0.77938682    0.17561127
+     atom   12 type  1   force =    -0.09225963    0.20152979   -0.51414943
+     atom   13 type  1   force =     0.53907384   -0.17031127    0.13002114
+     atom   14 type  1   force =    -0.04830039    0.10006390    0.34754753
+     atom   15 type  1   force =    -0.63579754   -0.27751781   -0.33340014
+     atom   16 type  1   force =     0.18372608    0.62681466   -0.72634210
+     The local contribution  to forces
+     atom    1 type  1   force =    -0.11199118    0.13867188   -0.95639736
+     atom    2 type  1   force =     0.77641333    2.32956726   -1.29246286
+     atom    3 type  1   force =    -1.81062326   -1.20990322    0.91410655
+     atom    4 type  1   force =     0.72575833   -0.54256613    0.03603757
+     atom    5 type  1   force =    -0.00054662   -0.24322806    1.40702946
+     atom    6 type  1   force =     0.22782904   -1.66161081   -0.02356624
+     atom    7 type  1   force =     0.65170892    0.46087555   -0.52327823
+     atom    8 type  1   force =     0.41282656   -0.02504171   -0.09936851
+     atom    9 type  1   force =     0.81763361    0.57992814   -0.66760562
+     atom   10 type  1   force =     0.04711778   -0.07403131    0.25641122
+     atom   11 type  1   force =    -1.75548221    0.67359146   -0.12455517
+     atom   12 type  1   force =     0.03542366   -0.16654948    0.49137182
+     atom   13 type  1   force =    -0.49671249    0.18950066   -0.09966771
+     atom   14 type  1   force =     0.09546501   -0.10916660   -0.26637212
+     atom   15 type  1   force =     0.56481852    0.23464250    0.30952138
+     atom   16 type  1   force =    -0.19222658   -0.56019771    0.66406575
+     The core correction contribution to forces
+     atom    1 type  1   force =    -0.00891514    0.00383882   -0.00987140
+     atom    2 type  1   force =     0.01824305    0.02977124   -0.02191968
+     atom    3 type  1   force =    -0.02971375   -0.01981717    0.02127165
+     atom    4 type  1   force =     0.01497747   -0.00879409    0.00447197
+     atom    5 type  1   force =    -0.00114826   -0.00281818    0.01829698
+     atom    6 type  1   force =    -0.00317255   -0.01325522    0.00097783
+     atom    7 type  1   force =     0.00590030    0.00627729   -0.00361176
+     atom    8 type  1   force =     0.00371064    0.00284142   -0.00951846
+     atom    9 type  1   force =     0.00808389   -0.00267762   -0.00309700
+     atom   10 type  1   force =     0.00569562   -0.00194660    0.00359363
+     atom   11 type  1   force =    -0.01682039    0.00975552   -0.00966764
+     atom   12 type  1   force =     0.00035511   -0.00449432    0.00699463
+     atom   13 type  1   force =    -0.00877153    0.01436120    0.00003649
+     atom   14 type  1   force =     0.00191419   -0.00518370   -0.00349844
+     atom   15 type  1   force =     0.00487678    0.00567634    0.00206940
+     atom   16 type  1   force =     0.00377962   -0.01306607    0.00544805
+     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 =     0.00000050    0.00000083   -0.00000000
+     atom    2 type  1   force =     0.00000010   -0.00000003   -0.00000078
+     atom    3 type  1   force =    -0.00000058   -0.00000069   -0.00000013
+     atom    4 type  1   force =    -0.00000024    0.00000008    0.00000048
+     atom    5 type  1   force =     0.00000003    0.00000001   -0.00000034
+     atom    6 type  1   force =     0.00000054    0.00000061    0.00000021
+     atom    7 type  1   force =     0.00000012   -0.00000015    0.00000074
+     atom    8 type  1   force =    -0.00000043   -0.00000071    0.00000025
+     atom    9 type  1   force =    -0.00000012   -0.00000011   -0.00000069
+     atom   10 type  1   force =     0.00000067    0.00000073   -0.00000011
+     atom   11 type  1   force =     0.00000013    0.00000016    0.00000065
+     atom   12 type  1   force =    -0.00000087   -0.00000056    0.00000002
+     atom   13 type  1   force =     0.00000073    0.00000038    0.00000001
+     atom   14 type  1   force =     0.00000004   -0.00000003   -0.00000061
+     atom   15 type  1   force =    -0.00000066   -0.00000054   -0.00000005
+     atom   16 type  1   force =     0.00000023   -0.00000022    0.00000062
+
+     Total force =     1.445894     Total SCF correction =     0.000003
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.38s CPU      0.48s WALL (       1 calls)
+     electrons    :     12.65s CPU     14.47s WALL (       1 calls)
+     forces       :      0.11s CPU      0.12s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.36s CPU      0.45s WALL (       1 calls)
+     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
+     hinit0       :      0.01s CPU      0.02s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :     11.41s CPU     12.99s WALL (      15 calls)
+     sum_band     :      1.14s CPU      1.36s WALL (      15 calls)
+     v_of_rho     :      0.08s CPU      0.09s WALL (      16 calls)
+     mix_rho      :      0.02s CPU      0.02s WALL (      15 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.22s CPU      0.24s WALL (     448 calls)
+     init_us_2:cp :      0.21s CPU      0.23s WALL (     448 calls)
+     cegterg      :     10.92s CPU     12.48s WALL (     210 calls)
+
+     Called by *egterg:
+     cdiaghg      :      1.04s CPU      1.06s WALL (    1014 calls)
+     h_psi        :      8.50s CPU     10.09s WALL (    1028 calls)
+     g_psi        :      0.03s CPU      0.03s WALL (     804 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.92s CPU      1.02s WALL (    1028 calls)
+     vloc_psi     :      6.38s CPU      7.84s WALL (    1028 calls)
+     add_vuspsi   :      1.15s CPU      1.16s WALL (    1028 calls)
+
+     General routines
+     calbec       :      0.97s CPU      1.07s WALL (    1084 calls)
+     fft          :      0.04s CPU      0.05s WALL (     170 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      15 calls)
+     fftw         :      6.83s CPU      8.40s WALL (   51884 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :     13.20s CPU     15.18s WALL
+
+ 
+   This run was terminated on:  13:11:28   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-41/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-41/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:46: 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
+     R & G space division:  proc/nbgrp/npool/nimage =       8
+     13153 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      0.01s WALL (       1 calls)
+ 
+     PW2BGW       :      0.07s CPU      0.10s WALL
+
+ 
+   This run was terminated on:  11:46: 3   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-42/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-42/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-42/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-42/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-42/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-42/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+-1.559266241926438902e-02 6.565189088043087429e-01 1.782003298342135000e+00 2.751052115206577220e+00 1.705767460142611158e+00 2.744241476031422433e+00 3.625007660624867345e+00 4.493303800693555949e+00 9.511306965873336794e-02 9.773620184373367215e-01 1.770454641752264191e+00 2.663688504633243248e+00 1.632010825597921988e+00 2.609882907841991617e+00 3.438395208648045820e+00 4.383557749101560930e+00
+9.070160769088977948e-02 9.442220615173031462e-01 1.752418522629032305e+00 2.613419784899260634e+00 -1.103694531139763207e-01 9.680000030089542795e-01 1.824794261800058104e+00 2.739282760261860794e+00 1.840164306597324106e+00 2.673128297547753718e+00 3.507407786169293384e+00 4.395356403501969211e+00 1.800563495437236705e+00 2.727989651723822462e+00 3.505982015467293600e+00 4.525107984454598942e+00
+4.748453775412634498e-02 9.073288949969673389e-01 8.992901754257895397e-02 9.243141823807087265e-01 1.733362620921110819e+00 2.716296831864866146e+00 1.732181471272966178e+00 2.735593304633443079e+00 1.811615855442102241e+00 2.604700026233319754e+00 1.729485736896144932e+00 2.650613075927968687e+00 3.567096435742877603e+00 4.533755608104058865e+00 3.505468609770366228e+00 4.443243906051979053e+00

1_data_prepare/data/disp-42/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-42/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 1201 blocks
+ 10%|████                                    | 121/1201 [00:14<02:07,  8.49it/s]
+ 20%|████████                                | 242/1201 [00:29<01:58,  8.09it/s]
+ 30%|████████████                            | 363/1201 [00:41<01:33,  8.99it/s]
+ 40%|████████████████                        | 484/1201 [00:59<01:30,  7.96it/s]
+ 50%|████████████████████▏                   | 605/1201 [01:15<01:16,  7.79it/s]
+ 60%|████████████████████████▏               | 726/1201 [01:29<00:59,  8.02it/s]
+ 71%|████████████████████████████▏           | 847/1201 [01:46<00:45,  7.77it/s]
+ 81%|████████████████████████████████▏       | 968/1201 [02:03<00:31,  7.52it/s]
+ 91%|████████████████████████████████████▎   | 1089/1201 [02:22<00:15,  7.09it/s]
+100%|████████████████████████████████████████| 1201/1201 [02:36<00:00,  7.69it/s]
+Done, elapsed time: 156.1s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:39
+

1_data_prepare/data/disp-42/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="13:11:43">This run was terminated on:  13:11:43   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">-2.946586149559492E-02   1.714011974212695E-01   8.973277141668813E-02</atom>
+        <atom name="C" index="2">1.240640931991619E+00   1.784321095246704E+00   1.714603114725362E+00</atom>
+        <atom name="C" index="3">1.010815125878304E+01   1.005224413528478E+01   1.365124736409408E+01</atom>
+        <atom name="C" index="4">5.198735046921172E+00   4.938647637016052E+00   1.746700655995407E+00</atom>
+        <atom name="C" index="5">3.223433328624971E+00  -2.085680386938313E-01   3.275580624807267E+00</atom>
+        <atom name="C" index="6">5.185864804159829E+00   1.829254892426698E+00   5.133057080089685E+00</atom>
+        <atom name="C" index="7">6.850271671146846E+00   3.448361385014422E+00   3.273348575462391E+00</atom>
+        <atom name="C" index="8">8.491113569244623E+00   5.176494189435213E+00   5.169522128755775E+00</atom>
+        <atom name="C" index="9">1.797376523410507E-01   3.477406560174361E+00   3.423457806264687E+00</atom>
+        <atom name="C" index="10">1.846946537542514E+00   5.051480373113438E+00   4.922169681281681E+00</atom>
+        <atom name="C" index="11">3.345674385514366E+00   6.628040116365916E+00   3.268254375790743E+00</atom>
+        <atom name="C" index="12">5.033641749850330E+00   8.306019814124548E+00   5.008932770660917E+00</atom>
+        <atom name="C" index="13">3.084053489605949E+00   3.402571872846384E+00   6.740835316691769E+00</atom>
+        <atom name="C" index="14">4.931963908048274E+00   5.155153307224781E+00   8.567556406417301E+00</atom>
+        <atom name="C" index="15">6.497625245831509E+00   6.625345800225417E+00   6.624375604068406E+00</atom>
+        <atom name="C" index="16">8.283723588691789E+00   8.551214766107934E+00   8.396514078642534E+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>14</n_scf_steps>
+        <scf_error>2.013735506063883E-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>
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+        <atom name="C" index="3">1.010815125878304E+01   1.005224413528478E+01   1.365124736409408E+01</atom>
+        <atom name="C" index="4">5.198735046921172E+00   4.938647637016052E+00   1.746700655995407E+00</atom>
+        <atom name="C" index="5">3.223433328624971E+00  -2.085680386938313E-01   3.275580624807267E+00</atom>
+        <atom name="C" index="6">5.185864804159829E+00   1.829254892426698E+00   5.133057080089685E+00</atom>
+        <atom name="C" index="7">6.850271671146846E+00   3.448361385014422E+00   3.273348575462391E+00</atom>
+        <atom name="C" index="8">8.491113569244623E+00   5.176494189435213E+00   5.169522128755775E+00</atom>
+        <atom name="C" index="9">1.797376523410507E-01   3.477406560174361E+00   3.423457806264687E+00</atom>
+        <atom name="C" index="10">1.846946537542514E+00   5.051480373113438E+00   4.922169681281681E+00</atom>
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+        <atom name="C" index="13">3.084053489605949E+00   3.402571872846384E+00   6.740835316691769E+00</atom>
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+        <atom name="C" index="15">6.497625245831509E+00   6.625345800225417E+00   6.624375604068406E+00</atom>
+        <atom name="C" index="16">8.283723588691789E+00   8.551214766107934E+00   8.396514078642534E+00</atom>
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+      <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>
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+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
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+        <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>
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+      <eband>1.015886185456123E+01</eband>
+      <ehart>8.087219279238516E+00</ehart>
+      <vtxc>-3.821096278256631E+01</vtxc>
+      <etxc>-3.475934638557962E+01</etxc>
+      <ewald>-1.016037540731355E+02</ewald>
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+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>32</nbnd>
+      <nelec>6.400000000000000E+01</nelec>
+      <num_of_atomic_wfc>64</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>5.323062819377283E-01</fermi_energy>
+      <highestOccupiedLevel>5.323062819377283E-01</highestOccupiedLevel>
+      <starting_k_points>
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+      </starting_k_points>
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+      <occupations_kind>fixed</occupations_kind>
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+  -7.637911591427911E-02  -3.088309919214051E-02  -3.296950456825072E-02
+  -2.292892347665094E-02  -2.744390773351478E-02   1.027386807134893E-01
+  -1.798584136819874E-02  -6.884509892413226E-02  -1.933242767524826E-02
+  -1.479264936652043E-01  -8.532682176589965E-03   1.299646970969444E-02
+  -6.301568519649677E-02   3.249742039604420E-02   5.938041737435174E-02
+   3.580763235888201E-02   6.026085260671150E-02   4.632558635752626E-04
+  -3.025117092673812E-02   4.656678929086122E-02   1.361939796234635E-02
+   1.293156605335171E-01  -1.120150978646736E-02  -3.154897788669652E-03
+   2.240713764307978E-02  -6.365196009065806E-02  -7.137644704058119E-02
+   5.731459477351491E-02   4.567084195360308E-02   5.809382990479179E-02
+   2.430212376308751E-02  -8.425186251928303E-02  -2.414072214830443E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.256315000000000E+01</cpu>
+      <wall>1.428806304931641E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>4.134760000000000E-01</cpu>
+      <wall>4.991009235382080E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>8.878999999999998E-03</cpu>
+      <wall>1.457715034484863E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>2.410999999999996E-03</cpu>
+      <wall>2.409934997558594E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>1.308000000000004E-03</cpu>
+      <wall>1.309871673583984E-03</wall>
+    </partial>
+    <partial label="fft" calls="160">
+      <cpu>3.479199999999416E-02</cpu>
+      <wall>4.738736152648926E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="49388">
+      <cpu>3.197973999999917E+00</cpu>
+      <wall>3.970719099044800E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>7.290999999999999E-03</cpu>
+      <wall>1.094007492065430E-02</wall>
+    </partial>
+    <partial label="v_of_rho" calls="15">
+      <cpu>7.104499999999980E-02</cpu>
+      <wall>8.252573013305664E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="16">
+      <cpu>7.216200000000406E-02</cpu>
+      <wall>8.293485641479492E-02</wall>
+    </partial>
+    <partial label="v_h" calls="15">
+      <cpu>4.434000000001603E-03</cpu>
+      <wall>5.142211914062500E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.883780000000000E-01</cpu>
+      <wall>4.646282196044922E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="420">
+      <cpu>1.882449999999913E-01</cpu>
+      <wall>2.099971771240234E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="420">
+      <cpu>1.858010000000014E-01</cpu>
+      <wall>2.076773643493652E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>3.505000000000036E-03</cpu>
+      <wall>6.979227066040039E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>3.453999999999902E-03</cpu>
+      <wall>6.910324096679688E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.677560000000000E-01</cpu>
+      <wall>4.301791191101074E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.676740000000001E-01</cpu>
+      <wall>4.301061630249023E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.674560000000000E-01</cpu>
+      <wall>4.298663139343262E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>3.087440000000000E-01</cpu>
+      <wall>3.679831027984619E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="968">
+      <cpu>8.135791000000010E+00</cpu>
+      <wall>9.544465541839600E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="968">
+      <cpu>8.130454000000002E+00</cpu>
+      <wall>9.539299726486206E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="968">
+      <cpu>8.080501999999981E+00</cpu>
+      <wall>9.485273122787476E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="968">
+      <cpu>6.136999999999968E+00</cpu>
+      <wall>7.448476314544678E+00</wall>
+    </partial>
+    <partial label="fftw" calls="49214">
+      <cpu>6.518920000000083E+00</cpu>
+      <wall>7.915021419525146E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="968">
+      <cpu>8.677090000000049E-01</cpu>
+      <wall>9.462904930114746E-01</wall>
+    </partial>
+    <partial label="calbec" calls="1024">
+      <cpu>9.169619999999838E-01</cpu>
+      <wall>9.967021942138672E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="968">
+      <cpu>1.063923999999997E+00</cpu>
+      <wall>1.079276323318481E+00</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.626800000000007E-02</cpu>
+      <wall>2.730774879455566E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>2.050699999999994E-02</cpu>
+      <wall>2.246904373168945E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="954">
+      <cpu>9.733859999999925E-01</cpu>
+      <wall>9.915201663970947E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.171299999999992E-02</cpu>
+      <wall>1.177191734313965E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>1.200567800000000E+01</cpu>
+      <wall>1.363247799873352E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="14">
+      <cpu>1.087800100000000E+01</cpu>
+      <wall>1.228274941444397E+01</wall>
+    </partial>
+    <partial label="cegterg" calls="196">
+      <cpu>1.041865899999999E+01</cpu>
+      <wall>1.181128311157227E+01</wall>
+    </partial>
+    <partial label="cegterg:init" calls="196">
+      <cpu>1.389509999999952E-01</cpu>
+      <wall>1.420190334320068E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="758">
+      <cpu>2.146610000000031E-01</cpu>
+      <wall>2.177836894989014E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="758">
+      <cpu>2.576999999999785E-02</cpu>
+      <wall>2.638125419616699E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="758">
+      <cpu>5.937700000000170E-01</cpu>
+      <wall>6.074695587158203E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="940">
+      <cpu>9.592749999999803E-01</cpu>
+      <wall>9.741179943084717E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="553">
+      <cpu>4.782090000000050E-01</cpu>
+      <wall>4.845440387725830E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="14">
+      <cpu>1.032917000000001E+00</cpu>
+      <wall>1.233894824981689E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="14">
+      <cpu>7.399999999790907E-05</cpu>
+      <wall>8.201599121093750E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="14">
+      <cpu>1.026079000000001E+00</cpu>
+      <wall>1.225704193115234E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="196">
+      <cpu>1.306099999999333E-02</cpu>
+      <wall>1.606178283691406E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="196">
+      <cpu>7.580099999999845E-02</cpu>
+      <wall>8.699107170104980E-02</wall>
+    </partial>
+    <partial label="ffts" calls="14">
+      <cpu>2.917999999997534E-03</cpu>
+      <wall>3.658771514892578E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="14">
+      <cpu>2.493000000002965E-03</cpu>
+      <wall>2.901554107666016E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="14">
+      <cpu>2.003799999999956E-02</cpu>
+      <wall>2.138447761535645E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.137130000000006E-01</cpu>
+      <wall>1.148099899291992E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.137060000000005E-01</cpu>
+      <wall>1.148030757904053E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>9.696199999999955E-02</cpu>
+      <wall>9.801602363586426E-02</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.594000000000761E-03</cpu>
+      <wall>1.598119735717773E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>9.669000000000594E-03</cpu>
+      <wall>9.702205657958984E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.415999999999087E-03</cpu>
+      <wall>4.415035247802734E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13:11:43"></closed>
+</qes:espresso>

1_data_prepare/data/disp-42/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     0.021555762260  -0.008243584580   0.003872218606
+  C     0.167512201917   0.086855304553   0.097198216396
+  C     1.008458682628   1.016752704420   0.482827699136
+  C     0.110272196885   0.148857094669   0.622393849253
+  C    -0.011602788392   0.497546893251  -0.019339026350
+  C     0.131771146544   0.629736236020   0.139605361342
+  C    -0.009536294869   0.495149267222   0.521113043669
+  C     0.137590729581   0.629326373415   0.630360703561
+  C     0.498551597233   0.009330616561   0.017334107218
+  C     0.602812770970   0.127408711481   0.146592415254
+  C     0.485903964611  -0.001046735005   0.497389500042
+  C     0.614281045361   0.128812051815   0.617946710826
+  C     0.523640188951   0.476386847222  -0.018856478104
+  C     0.652069295622   0.618958349741   0.112716141292
+  C     0.500848811169   0.481901009974   0.482044942045
+  C     0.642668088638   0.602984815455   0.625935215919
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-42/scf/pw.out

@@ -0,0 +1,547 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13:11:29 
+
+     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
+     9341 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) = (  -0.0061820   0.0359606   0.0188263  )
+         2           C   tau(   2) = (   0.2602910   0.3743571   0.3597300  )
+         3           C   tau(   3) = (   2.1207269   2.1089974   2.8640814  )
+         4           C   tau(   4) = (   1.0907135   1.0361463   0.3664642  )
+         5           C   tau(   5) = (   0.6762880  -0.0437583   0.6872287  )
+         6           C   tau(   6) = (   1.0880133   0.3837843   1.0769341  )
+         7           C   tau(   7) = (   1.4372119   0.7234788   0.6867605  )
+         8           C   tau(   8) = (   1.7814665   1.0860473   1.0845846  )
+         9           C   tau(   9) = (   0.0377096   0.7295726   0.7182539  )
+        10           C   tau(  10) = (   0.3874961   1.0598190   1.0326891  )
+        11           C   tau(  11) = (   0.7019347   1.3905870   0.6856917  )
+        12           C   tau(  12) = (   1.0560764   1.7426332   1.0508923  )
+        13           C   tau(  13) = (   0.6470457   0.7138720   1.4142518  )
+        14           C   tau(  14) = (   1.0347440   1.0815699   1.7975045  )
+        15           C   tau(  15) = (   1.3632254   1.3900217   1.3898181  )
+        16           C   tau(  16) = (   1.7379554   1.7940760   1.7616192  )
+
+     number of k points=    14
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0740741
+        k(    2) = (   0.1178511   0.1178511  -0.1178511), wk =   0.1481481
+        k(    3) = (   0.2357023   0.0000000   0.0000000), wk =   0.1481481
+        k(    4) = (  -0.0000000  -0.2357023   0.2357023), wk =   0.1481481
+        k(    5) = (  -0.1178511  -0.1178511  -0.1178511), wk =   0.1481481
+        k(    6) = (  -0.1178511   0.1178511   0.1178511), wk =   0.1481481
+        k(    7) = (   0.1178511  -0.1178511   0.1178511), wk =   0.1481481
+        k(    8) = (   0.0000000   0.2357023   0.0000000), wk =   0.1481481
+        k(    9) = (   0.0000000   0.0000000   0.2357023), wk =   0.1481481
+        k(   10) = (   0.0000000   0.2357023   0.2357023), wk =   0.1481481
+        k(   11) = (  -0.2357023   0.0000000  -0.2357023), wk =   0.1481481
+        k(   12) = (   0.2357023   0.0000000  -0.2357023), wk =   0.1481481
+        k(   13) = (   0.2357023   0.2357023   0.0000000), wk =   0.1481481
+        k(   14) = (  -0.2357023   0.2357023   0.0000000), wk =   0.1481481
+
+     Dense  grid:    38517 G-vectors     FFT dimensions: (  48,  48,  48)
+
+     Estimated max dynamical RAM per process >      10.30 MB
+
+     Estimated total dynamical RAM >      82.36 MB
+
+     Initial potential from superposition of free atoms
+
+     starting charge      63.9993, renormalised to      64.0000
+     Starting wfcs are   64 randomized atomic wfcs
+
+     total cpu time spent up to now is        0.5 secs
+
+     Self-consistent Calculation
+
+     iteration #  1     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-02,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        1.4 secs
+
+     total energy              =    -192.08073182 Ry
+     estimated scf accuracy    <       0.91853667 Ry
+
+     iteration #  2     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.44E-03,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        2.0 secs
+
+     total energy              =    -192.14658470 Ry
+     estimated scf accuracy    <       0.03158702 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.94E-05,  avg # of iterations =  3.2
+
+     total cpu time spent up to now is        3.0 secs
+
+     total energy              =    -192.15980388 Ry
+     estimated scf accuracy    <       0.00134472 Ry
+
+     iteration #  4     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.10E-06,  avg # of iterations =  4.9
+
+     total cpu time spent up to now is        4.1 secs
+
+     total energy              =    -192.16083693 Ry
+     estimated scf accuracy    <       0.00034896 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.45E-07,  avg # of iterations =  3.4
+
+     total cpu time spent up to now is        5.1 secs
+
+     total energy              =    -192.16097180 Ry
+     estimated scf accuracy    <       0.00005611 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  8.77E-08,  avg # of iterations =  3.9
+
+     total cpu time spent up to now is        6.1 secs
+
+     total energy              =    -192.16098471 Ry
+     estimated scf accuracy    <       0.00000369 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.77E-09,  avg # of iterations =  5.1
+
+     total cpu time spent up to now is        7.2 secs
+
+     total energy              =    -192.16098691 Ry
+     estimated scf accuracy    <       0.00000043 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  6.66E-10,  avg # of iterations =  4.4
+
+     total cpu time spent up to now is        8.1 secs
+
+     total energy              =    -192.16098699 Ry
+     estimated scf accuracy    <       0.00000019 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  3.03E-10,  avg # of iterations =  3.4
+
+     total cpu time spent up to now is        9.0 secs
+
+     total energy              =    -192.16098702 Ry
+     estimated scf accuracy    <       0.00000001 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.59E-11,  avg # of iterations =  6.2
+
+     total cpu time spent up to now is       10.4 secs
+
+     total energy              =    -192.16098703 Ry
+     estimated scf accuracy    <       0.00000003 Ry
+
+     iteration # 11     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.59E-11,  avg # of iterations =  3.7
+
+     total cpu time spent up to now is       11.3 secs
+
+     total energy              =    -192.16098703 Ry
+     estimated scf accuracy    <          1.5E-09 Ry
+
+     iteration # 12     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.37E-12,  avg # of iterations =  5.2
+
+     total cpu time spent up to now is       12.5 secs
+
+     total energy              =    -192.16098703 Ry
+     estimated scf accuracy    <          1.9E-09 Ry
+
+     iteration # 13     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.37E-12,  avg # of iterations =  1.9
+
+     total cpu time spent up to now is       13.2 secs
+
+     total energy              =    -192.16098703 Ry
+     estimated scf accuracy    <          4.1E-10 Ry
+
+     iteration # 14     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  6.37E-13,  avg # of iterations =  4.8
+
+     total cpu time spent up to now is       14.2 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.3044  -3.1781  -2.7654  -2.7026  -2.2207  -0.6885  -0.5384  -0.3787
+    -0.1660   0.1068   0.3841   0.5943   0.9329   1.2964   1.6176   6.4642
+     6.6532   6.7422   7.0381   7.1977   7.4216   9.2873   9.6679  10.1800
+    10.2568  10.5352  10.7312  11.3086  11.7863  13.5063  13.5229  14.4848
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.5542  -5.3811  -3.1371  -2.7294  -2.2942  -1.9981  -1.5965  -1.1787
+     0.7560   1.3229   1.6891   2.5525   3.0966   3.6914   3.8574   5.0886
+     5.6071   5.8205   7.2457   7.5106   7.6588   7.8705   8.1814   8.5644
+     8.9227   9.1129   9.6295  10.3604  11.0350  11.8075  12.5228  13.1793
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.3199  -4.4936  -4.2050  -3.6862  -3.3810  -3.0667   0.3708   0.4812
+     1.1112   1.4566   2.1135   2.7788   2.9770   3.4170   5.0959   5.2816
+     5.4953   5.7542   6.2485   6.9354   7.2046   7.6265   7.8177   8.0540
+     8.5595   9.5620   9.9155  10.3267  10.9125  11.2116  11.3587  12.3156
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.4081  -5.8007  -5.2314  -3.5164  -3.2736  -1.0011  -0.8215  -0.6424
+     1.3246   1.7116   2.2846   3.6334   4.5023   4.6858   5.0473   5.3574
+     5.6516   5.9816   6.0793   6.4323   6.9903   7.4336   7.7885   8.0155
+     8.3695   8.6562   8.8650   9.5859   9.9163  10.1611  10.6612  12.7795
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.5597  -5.3538  -3.2496  -2.6825  -2.4160  -1.7979  -1.5453  -0.9688
+     0.5809   1.0813   1.6841   2.1686   2.9989   3.6271   4.1048   5.2065
+     5.6943   6.2540   7.1992   7.4211   7.5902   7.8256   8.4796   8.8810
+     9.1691   9.2804   9.6125  10.3804  10.8527  11.1359  12.5974  12.8056
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.5598  -5.3889  -3.0741  -2.6615  -2.2003  -2.1472  -1.6612  -1.1894
+     0.7941   1.2411   1.6326   2.6813   3.1519   3.5953   3.9307   5.0201
+     5.4941   5.8720   7.2787   7.3390   7.7048   7.9494   8.0645   8.8621
+     9.0053   9.1846   9.8063  10.1466  10.9089  11.7113  12.3917  13.1221
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.5711  -5.3440  -2.9207  -2.8306  -2.4679  -1.8479  -1.6939  -1.2166
+     0.8532   1.3317   1.3639   2.7950   3.0389   3.4200   4.0926   5.2321
+     5.5095   5.8593   7.0753   7.5072   7.7599   8.0429   8.2787   8.5408
+     8.9784   9.6335   9.9038  10.0430  10.6335  11.0766  12.5768  13.6008
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.3154  -4.5224  -4.1649  -3.7286  -3.4362  -3.0156   0.5536   0.7928
+     0.9942   1.2574   2.1090   2.6820   2.9618   3.2322   5.0795   5.1387
+     5.4567   5.5976   6.4816   7.0251   7.4335   7.7196   7.8599   8.1437
+     8.2727   9.6077  10.2452  10.4551  10.8714  11.1578  11.4514  11.7437
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.3138  -4.5282  -4.2025  -3.7217  -3.5591  -2.7536   0.2006   0.5891
+     1.2243   1.5532   2.0581   2.5316   2.9014   3.6605   4.9284   5.1517
+     5.5234   5.6728   6.0975   6.9718   7.2551   7.4277   8.0897   8.2427
+     8.4483   9.6202  10.0706  10.4847  10.9269  11.2586  11.4931  12.2815
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.3670  -5.8756  -5.2036  -3.7276  -2.9166  -1.4312  -0.8219  -0.2137
+     1.2790   1.6096   2.2644   3.6656   4.1100   4.6525   4.9740   5.4895
+     5.6096   6.0218   6.3584   6.6936   7.0373   7.3646   7.5543   8.2125
+     8.4487   8.7340   9.0455   9.4050   9.7673  10.1857  11.0121  12.1068
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.4288  -5.7210  -5.2940  -3.6090  -3.1937  -0.9368  -0.8794  -0.4096
+     1.1875   1.5209   2.2809   3.4683   4.3400   4.6174   4.9876   5.2447
+     5.8301   6.2026   6.3672   6.5890   7.1144   7.2552   7.8236   8.1018
+     8.3459   8.7515   9.1886   9.3761   9.8985  10.1567  10.8132  12.0963
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.3483  -5.8133  -5.3624  -3.4533  -3.1989  -1.1693  -0.8259  -0.4994
+     1.4728   1.6783   2.1485   3.8591   4.4231   4.6815   4.9216   5.2489
+     5.5763   5.7622   6.1570   6.5247   7.0607   7.2869   7.6221   8.1856
+     8.4247   8.9204   9.1262   9.3639  10.0200  10.1497  10.6272  12.5154
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.3625  -5.7910  -5.3263  -3.7899  -2.8250  -1.2268  -0.9327  -0.3627
+     1.4387   1.6241   2.2959   3.4427   3.9646   5.0128   5.1775   5.2890
+     5.6058   5.9097   6.1157   6.5677   7.1035   7.3379   7.6047   8.2111
+     8.3439   8.7864   9.2368   9.4834   9.9289  10.1787  11.0510  12.2228
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.4238  -5.7652  -5.2589  -3.5202  -3.2687  -1.2219  -0.7377  -0.2905
+     1.2874   1.6506   2.0644   3.6578   4.3545   4.7594   5.0451   5.3791
+     5.5788   5.8809   6.3094   6.4525   6.9450   7.5180   7.7838   7.9604
+     8.4203   8.6287   9.0595   9.6160   9.7807  10.2464  10.5969  12.8326
+
+     highest occupied level (ev):    14.4848
+
+!    total energy              =    -192.16098703 Ry
+     estimated scf accuracy    <          4.0E-11 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      64.39077533 Ry
+     hartree contribution      =      16.17443856 Ry
+     xc contribution           =     -69.51869277 Ry
+     ewald contribution        =    -203.20750815 Ry
+
+     convergence has been achieved in  14 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =    -0.08612368   -0.13189326   -0.14474053
+     atom    2 type  1   force =     0.41095509   -0.04858307    0.00558751
+     atom    3 type  1   force =    -0.02066006    0.00961309   -0.11693423
+     atom    4 type  1   force =    -0.14232476    0.11462474   -0.09936379
+     atom    5 type  1   force =     0.01683357    0.27586692    0.16281493
+     atom    6 type  1   force =    -0.15275823   -0.06176620   -0.06593901
+     atom    7 type  1   force =    -0.04585785   -0.05488782    0.20547736
+     atom    8 type  1   force =    -0.03597168   -0.13769020   -0.03866486
+     atom    9 type  1   force =    -0.29585299   -0.01706536    0.02599294
+     atom   10 type  1   force =    -0.12603137    0.06499484    0.11876083
+     atom   11 type  1   force =     0.07161526    0.12052171    0.00092651
+     atom   12 type  1   force =    -0.06050234    0.09313358    0.02723880
+     atom   13 type  1   force =     0.25863132   -0.02240302   -0.00630980
+     atom   14 type  1   force =     0.04481428   -0.12730392   -0.14275289
+     atom   15 type  1   force =     0.11462919    0.09134168    0.11618766
+     atom   16 type  1   force =     0.04860425   -0.16850373   -0.04828144
+     The non-local contrib.  to forces
+     atom    1 type  1   force =    -0.02960393   -0.05572338   -0.05414582
+     atom    2 type  1   force =     0.35784610   -0.04042460    0.01039137
+     atom    3 type  1   force =    -0.01833863    0.05851950   -0.11543552
+     atom    4 type  1   force =    -0.13174845    0.10258203   -0.05786561
+     atom    5 type  1   force =     0.03188773    0.16391985    0.13331673
+     atom    6 type  1   force =    -0.08549904   -0.03674519   -0.01518142
+     atom    7 type  1   force =    -0.08860272   -0.06079357    0.10167723
+     atom    8 type  1   force =    -0.09481469   -0.11856407   -0.09027078
+     atom    9 type  1   force =    -0.23492325   -0.06176100   -0.02758285
+     atom   10 type  1   force =    -0.14608603    0.00495981    0.06923989
+     atom   11 type  1   force =     0.03871989    0.07083023    0.05166803
+     atom   12 type  1   force =    -0.02227429    0.05066635    0.04951147
+     atom   13 type  1   force =     0.18656794   -0.00256740   -0.02715033
+     atom   14 type  1   force =     0.02721053   -0.07045155   -0.12524405
+     atom   15 type  1   force =     0.12972430    0.08581917    0.10151765
+     atom   16 type  1   force =     0.09174688   -0.07857575   -0.01166506
+     The ionic contribution  to forces
+     atom    1 type  1   force =    -0.32159232   -1.11889728   -1.21524073
+     atom    2 type  1   force =     1.06445705   -0.05010723    0.01362275
+     atom    3 type  1   force =     0.12068908   -0.32706660   -0.31261662
+     atom    4 type  1   force =    -0.46391782    0.24745394   -0.85498332
+     atom    5 type  1   force =     0.21668453    1.48937547    0.40754241
+     atom    6 type  1   force =    -0.75546171   -0.29009531   -0.55815545
+     atom    7 type  1   force =     0.16193191   -0.39700442    1.06265385
+     atom    8 type  1   force =     0.52979662   -0.28546533    0.84414234
+     atom    9 type  1   force =    -1.10855535    0.52140453    0.68098430
+     atom   10 type  1   force =    -0.56527298    0.86546256    0.52988845
+     atom   11 type  1   force =    -0.20209618    0.90394652   -0.84285584
+     atom   12 type  1   force =    -0.55672361    1.08451114   -0.33968844
+     atom   13 type  1   force =     0.81715411   -0.49460434    0.07113332
+     atom   14 type  1   force =     0.59275457   -0.61076303   -0.02512800
+     atom   15 type  1   force =     0.31871372   -0.10404016    0.61792166
+     atom   16 type  1   force =     0.15143837   -1.43411045   -0.07922069
+     The local contribution  to forces
+     atom    1 type  1   force =     0.26349135    1.03035685    1.11670747
+     atom    2 type  1   force =    -0.99034760    0.03958204   -0.01693339
+     atom    3 type  1   force =    -0.12406663    0.27802004    0.30616274
+     atom    4 type  1   force =     0.44676469   -0.22854771    0.80751204
+     atom    5 type  1   force =    -0.23329354   -1.36084053   -0.37220569
+     atom    6 type  1   force =     0.68071021    0.26487721    0.50355148
+     atom    7 type  1   force =    -0.12062364    0.40118983   -0.94749998
+     atom    8 type  1   force =    -0.47457072    0.25878373   -0.79178378
+     atom    9 type  1   force =     1.03156723   -0.47578774   -0.62391780
+     atom   10 type  1   force =     0.57669415   -0.79954873   -0.47324209
+     atom   11 type  1   force =     0.23656164   -0.84689928    0.78824083
+     atom   12 type  1   force =     0.51535641   -1.03385808    0.31548291
+     atom   13 type  1   force =    -0.73281259    0.47383558   -0.05033302
+     atom   14 type  1   force =    -0.56884869    0.54460052   -0.00002000
+     atom   15 type  1   force =    -0.32658816    0.11140022   -0.59544863
+     atom   16 type  1   force =    -0.19071314    1.33187189    0.04144900
+     The core correction contribution to forces
+     atom    1 type  1   force =     0.00158318    0.01236790    0.00794180
+     atom    2 type  1   force =    -0.02100027    0.00236299   -0.00149155
+     atom    3 type  1   force =     0.00105794    0.00013886    0.00495476
+     atom    4 type  1   force =     0.00658045   -0.00686342    0.00597400
+     atom    5 type  1   force =     0.00155183   -0.01658850   -0.00584010
+     atom    6 type  1   force =     0.00749091    0.00019773    0.00384615
+     atom    7 type  1   force =     0.00143766    0.00172351   -0.01135638
+     atom    8 type  1   force =     0.00361626    0.00755729   -0.00075635
+     atom    9 type  1   force =     0.01605818   -0.00092384   -0.00348890
+     atom   10 type  1   force =     0.00863443   -0.00588020   -0.00712175
+     atom   11 type  1   force =    -0.00156761   -0.00735529    0.00387491
+     atom   12 type  1   force =     0.00314071   -0.00818696    0.00193294
+     atom   13 type  1   force =    -0.01228064    0.00093493    0.00004109
+     atom   14 type  1   force =    -0.00630588    0.00931080    0.00763845
+     atom   15 type  1   force =    -0.00722205   -0.00183552   -0.00780565
+     atom   16 type  1   force =    -0.00386808    0.01231405    0.00115371
+     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 =    -0.00000200    0.00000262   -0.00000329
+     atom    2 type  1   force =    -0.00000022    0.00000372   -0.00000170
+     atom    3 type  1   force =    -0.00000184    0.00000128    0.00000038
+     atom    4 type  1   force =    -0.00000367   -0.00000012   -0.00000093
+     atom    5 type  1   force =     0.00000299    0.00000061    0.00000155
+     atom    6 type  1   force =     0.00000136   -0.00000067    0.00000020
+     atom    7 type  1   force =    -0.00000111   -0.00000319    0.00000261
+     atom    8 type  1   force =     0.00000080   -0.00000185    0.00000367
+     atom    9 type  1   force =     0.00000017    0.00000267   -0.00000184
+     atom   10 type  1   force =    -0.00000097    0.00000138   -0.00000369
+     atom   11 type  1   force =    -0.00000250   -0.00000050   -0.00000146
+     atom   12 type  1   force =    -0.00000160    0.00000111   -0.00000011
+     atom   13 type  1   force =     0.00000246   -0.00000181   -0.00000089
+     atom   14 type  1   force =     0.00000372   -0.00000069    0.00000067
+     atom   15 type  1   force =     0.00000135   -0.00000205    0.00000260
+     atom   16 type  1   force =     0.00000018   -0.00000349    0.00000156
+
+     Total force =     0.898616     Total SCF correction =     0.000014
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.41s CPU      0.50s WALL (       1 calls)
+     electrons    :     12.01s CPU     13.63s WALL (       1 calls)
+     forces       :      0.11s CPU      0.11s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.39s CPU      0.46s WALL (       1 calls)
+     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
+     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :     10.88s CPU     12.28s WALL (      14 calls)
+     sum_band     :      1.03s CPU      1.23s WALL (      14 calls)
+     v_of_rho     :      0.07s CPU      0.08s WALL (      15 calls)
+     mix_rho      :      0.02s CPU      0.02s WALL (      14 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.19s CPU      0.21s WALL (     420 calls)
+     init_us_2:cp :      0.19s CPU      0.21s WALL (     420 calls)
+     cegterg      :     10.42s CPU     11.81s WALL (     196 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.97s CPU      0.99s WALL (     954 calls)
+     h_psi        :      8.13s CPU      9.54s WALL (     968 calls)
+     g_psi        :      0.03s CPU      0.03s WALL (     758 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.87s CPU      0.95s WALL (     968 calls)
+     vloc_psi     :      6.14s CPU      7.45s WALL (     968 calls)
+     add_vuspsi   :      1.06s CPU      1.08s WALL (     968 calls)
+
+     General routines
+     calbec       :      0.92s CPU      1.00s WALL (    1024 calls)
+     fft          :      0.03s CPU      0.05s WALL (     160 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      14 calls)
+     fftw         :      6.52s CPU      7.92s WALL (   49214 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :     12.58s CPU     14.34s WALL
+
+ 
+   This run was terminated on:  13:11:43   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-42/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-42/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:46:14 
+
+     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
+     13040 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:  11:46:14   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=