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1_data_prepare/data/disp-13/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-13/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-13/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-13/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-13/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-13/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+2.356145582800904352e-03 9.031875398520866627e-01 1.789827817515992514e+00 2.677732204148573825e+00 1.791803357018666221e+00 2.670473423819368808e+00 3.577375397149582970e+00 4.448962359990385806e+00 7.569886160966330171e-03 9.053063780080145007e-01 1.775762106871220380e+00 2.690210441391026830e+00 1.786299685119733249e+00 2.676542210102532238e+00 3.571810090026827922e+00 4.463464680712645460e+00
+7.708651934829391372e-03 8.951349635025124263e-01 1.806206927421983188e+00 2.670656389296097277e+00 -8.560838250588212808e-03 8.965397976837573557e-01 1.778399834868861440e+00 2.670807065689590587e+00 1.774278345620387221e+00 2.679384347314355708e+00 3.554553450687433447e+00 4.465293653704954124e+00 1.772245108391043766e+00 2.676343946230089976e+00 3.569238837953800036e+00 4.477570242095412212e+00
+-1.478586244739448115e-02 8.875971202910806213e-01 1.818662550280387633e-03 8.832515557410896001e-01 1.784215661229782368e+00 2.678586619336384089e+00 1.780801249505457928e+00 2.679023003212566145e+00 1.792196058053849406e+00 2.694017956397557700e+00 1.765712796379397709e+00 2.674694151577106105e+00 3.591457517492484985e+00 4.466007663376138304e+00 3.559095253164444639e+00 4.472204197594396469e+00

1_data_prepare/data/disp-13/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-13/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<02:46,  6.38it/s]
+ 20%|████████                                | 238/1184 [00:31<02:03,  7.68it/s]
+ 30%|████████████                            | 357/1184 [00:47<01:46,  7.73it/s]
+ 40%|████████████████                        | 476/1184 [01:03<01:33,  7.57it/s]
+ 50%|████████████████████                    | 595/1184 [01:21<01:21,  7.24it/s]
+ 60%|████████████████████████                | 714/1184 [01:35<01:02,  7.49it/s]
+ 70%|████████████████████████████▏           | 833/1184 [01:53<00:48,  7.20it/s]
+ 80%|████████████████████████████████▏       | 952/1184 [02:10<00:32,  7.16it/s]
+ 90%|████████████████████████████████████▏   | 1071/1184 [02:24<00:15,  7.51it/s]
+100%|████████████████████████████████████████| 1184/1184 [02:39<00:00,  7.42it/s]
+Done, elapsed time: 159.5s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:43
+

1_data_prepare/data/disp-13/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: 5:12">This run was terminated on:  13: 5:12   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">4.452469856622757E-03   1.456724093178620E-02  -2.794123051298624E-02</atom>
+        <atom name="C" index="2">1.706777087724844E+00   1.691559923842293E+00   1.677315464617090E+00</atom>
+        <atom name="C" index="3">1.012293745706318E+01   1.015388948891854E+01   1.348474292458777E+01</atom>
+        <atom name="C" index="4">5.060180495683320E+00   5.046809143517448E+00   1.669103537769241E+00</atom>
+        <atom name="C" index="5">3.386017610438643E+00  -1.617763967405406E-02   3.371678943495547E+00</atom>
+        <atom name="C" index="6">5.046463388876529E+00   1.694214675692605E+00   5.061795106383328E+00</atom>
+        <atom name="C" index="7">6.760259738575896E+00   3.360688624496426E+00   3.365226640466554E+00</atom>
+        <atom name="C" index="8">8.407320390431201E+00   5.047093880634303E+00   5.062619752393660E+00</atom>
+        <atom name="C" index="9">1.430501162398522E-02   3.352900138599297E+00   3.386759707843227E+00</atom>
+        <atom name="C" index="10">1.710781111537802E+00   5.063302593782084E+00   5.090956107135492E+00</atom>
+        <atom name="C" index="11">3.355704040994796E+00   6.717132510176289E+00   3.336713596443617E+00</atom>
+        <atom name="C" index="12">5.083760946565206E+00   8.438182062780552E+00   5.054439408376986E+00</atom>
+        <atom name="C" index="13">3.375617177880648E+00   3.349057877093430E+00   6.786871089250403E+00</atom>
+        <atom name="C" index="14">5.057931732848699E+00   5.057557068429765E+00   8.439531345508023E+00</atom>
+        <atom name="C" index="15">6.749742832325366E+00   6.744883870115006E+00   6.725715272961086E+00</atom>
+        <atom name="C" index="16">8.434725804739335E+00   8.461381452559214E+00   8.451241098090259E+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>7.114834849761959E-12</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="4.76636150711855">
+      <atomic_positions>
+        <atom name="C" index="1">4.452469856622757E-03   1.456724093178620E-02  -2.794123051298624E-02</atom>
+        <atom name="C" index="2">1.706777087724844E+00   1.691559923842293E+00   1.677315464617090E+00</atom>
+        <atom name="C" index="3">1.012293745706318E+01   1.015388948891854E+01   1.348474292458777E+01</atom>
+        <atom name="C" index="4">5.060180495683320E+00   5.046809143517448E+00   1.669103537769241E+00</atom>
+        <atom name="C" index="5">3.386017610438643E+00  -1.617763967405406E-02   3.371678943495547E+00</atom>
+        <atom name="C" index="6">5.046463388876529E+00   1.694214675692605E+00   5.061795106383328E+00</atom>
+        <atom name="C" index="7">6.760259738575896E+00   3.360688624496426E+00   3.365226640466554E+00</atom>
+        <atom name="C" index="8">8.407320390431201E+00   5.047093880634303E+00   5.062619752393660E+00</atom>
+        <atom name="C" index="9">1.430501162398522E-02   3.352900138599297E+00   3.386759707843227E+00</atom>
+        <atom name="C" index="10">1.710781111537802E+00   5.063302593782084E+00   5.090956107135492E+00</atom>
+        <atom name="C" index="11">3.355704040994796E+00   6.717132510176289E+00   3.336713596443617E+00</atom>
+        <atom name="C" index="12">5.083760946565206E+00   8.438182062780552E+00   5.054439408376986E+00</atom>
+        <atom name="C" index="13">3.375617177880648E+00   3.349057877093430E+00   6.786871089250403E+00</atom>
+        <atom name="C" index="14">5.057931732848699E+00   5.057557068429765E+00   8.439531345508023E+00</atom>
+        <atom name="C" index="15">6.749742832325366E+00   6.744883870115006E+00   6.725715272961086E+00</atom>
+        <atom name="C" index="16">8.434725804739335E+00   8.461381452559214E+00   8.451241098090259E+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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+        </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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+        </rotation>
+      </symmetry>
+      <symmetry>
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+        <rotation rank="2" dims="           3           3">
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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>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
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+      </symmetry>
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+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
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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>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">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>
+        <info name="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="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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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      <symmetry>
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+      <symmetry>
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+      <symmetry>
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
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+      </symmetry>
+      <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>
+      <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>
+        <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>
+        <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>
+      <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>
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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>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
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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>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.626874853486751E+01</etot>
+      <eband>1.029866291174608E+01</eband>
+      <ehart>7.730124375216873E+00</ehart>
+      <vtxc>-3.815469812562506E+01</vtxc>
+      <etxc>-3.471206729333360E+01</etxc>
+      <ewald>-1.022799171752615E+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>4.957667993882302E-01</fermi_energy>
+      <highestOccupiedLevel>4.957667993882302E-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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+  -8.637881039598455E-02  -8.474399875124766E-02
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+   3.943184871019451E-01   4.872680993703833E-01
+   4.915165029886240E-01   4.957667993882302E-01
+        </eigenvalues>
+        <occupations size="32">
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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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+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
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+  -2.842089325057669E-03  -2.429145485898191E-02  -9.496678825311439E-03
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>9.723485999999999E+00</cpu>
+      <wall>1.101899194717407E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.909850000000000E-01</cpu>
+      <wall>4.791479110717773E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.231600000000000E-02</cpu>
+      <wall>1.567411422729492E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.133999999999996E-03</cpu>
+      <wall>1.230955123901367E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.932000000000005E-03</cpu>
+      <wall>3.931999206542969E-03</wall>
+    </partial>
+    <partial label="fft" calls="130">
+      <cpu>3.119299999999470E-02</cpu>
+      <wall>3.824996948242188E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="39153">
+      <cpu>2.316583000000046E+00</cpu>
+      <wall>2.884028673171997E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>5.953000000000000E-03</cpu>
+      <wall>9.649991989135742E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="12">
+      <cpu>5.806799999999690E-02</cpu>
+      <wall>6.412339210510254E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="13">
+      <cpu>5.934399999999940E-02</cpu>
+      <wall>6.557083129882812E-02</wall>
+    </partial>
+    <partial label="v_h" calls="12">
+      <cpu>2.966000000004243E-03</cpu>
+      <wall>3.843784332275391E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.668900000000000E-01</cpu>
+      <wall>4.472160339355469E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="336">
+      <cpu>1.609839999999956E-01</cpu>
+      <wall>1.728153228759766E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="336">
+      <cpu>1.589069999999957E-01</cpu>
+      <wall>1.709842681884766E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>2.537000000000011E-03</cpu>
+      <wall>6.097793579101562E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>2.498000000000000E-03</cpu>
+      <wall>6.036996841430664E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.493500000000000E-01</cpu>
+      <wall>4.187636375427246E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.492820000000001E-01</cpu>
+      <wall>4.186940193176270E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.491170000000000E-01</cpu>
+      <wall>4.184582233428955E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.854600000000000E-01</cpu>
+      <wall>3.542377948760986E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="736">
+      <cpu>6.168538000000005E+00</cpu>
+      <wall>7.229543924331665E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="736">
+      <cpu>6.164711999999994E+00</cpu>
+      <wall>7.225808382034302E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="736">
+      <cpu>6.127616000000002E+00</cpu>
+      <wall>7.184059619903564E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="736">
+      <cpu>4.591746000000002E+00</cpu>
+      <wall>5.575218200683594E+00</wall>
+    </partial>
+    <partial label="fftw" calls="39012">
+      <cpu>4.866671999999967E+00</cpu>
+      <wall>5.914975881576538E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="736">
+      <cpu>6.917690000000025E-01</cpu>
+      <wall>7.540497779846191E-01</wall>
+    </partial>
+    <partial label="calbec" calls="792">
+      <cpu>7.371560000000077E-01</cpu>
+      <wall>8.004438877105713E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="736">
+      <cpu>8.354070000000000E-01</cpu>
+      <wall>8.465855121612549E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.363399999999994E-02</cpu>
+      <wall>3.400707244873047E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.975600000000000E-02</cpu>
+      <wall>1.997160911560059E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="722">
+      <cpu>7.087329999999881E-01</cpu>
+      <wall>7.174870967864990E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.941000000000033E-03</cpu>
+      <wall>9.963750839233398E-03</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>9.183356000000000E+00</cpu>
+      <wall>1.038120794296265E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="11">
+      <cpu>8.325379000000000E+00</cpu>
+      <wall>9.358902692794800E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="154">
+      <cpu>7.960647000000006E+00</cpu>
+      <wall>8.984528779983521E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="154">
+      <cpu>1.453390000000034E-01</cpu>
+      <wall>1.484749317169189E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="568">
+      <cpu>1.646130000000046E-01</cpu>
+      <wall>1.696894168853760E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="568">
+      <cpu>1.904000000000217E-02</cpu>
+      <wall>1.962018013000488E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="568">
+      <cpu>5.193700000000003E-01</cpu>
+      <wall>5.295171737670898E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="708">
+      <cpu>6.936050000000016E-01</cpu>
+      <wall>7.012593746185303E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="431">
+      <cpu>3.666590000000003E-01</cpu>
+      <wall>3.699536323547363E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="11">
+      <cpu>7.823259999999994E-01</cpu>
+      <wall>9.302606582641602E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="11">
+      <cpu>6.300000000081241E-05</cpu>
+      <wall>7.104873657226562E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="11">
+      <cpu>7.775839999999992E-01</cpu>
+      <wall>9.238669872283936E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="154">
+      <cpu>1.122200000000362E-02</cpu>
+      <wall>1.270890235900879E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="154">
+      <cpu>6.764900000000118E-02</cpu>
+      <wall>7.321405410766602E-02</wall>
+    </partial>
+    <partial label="ffts" calls="11">
+      <cpu>1.872000000000540E-03</cpu>
+      <wall>2.789735794067383E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="11">
+      <cpu>1.926000000000982E-03</cpu>
+      <wall>2.372264862060547E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="11">
+      <cpu>1.402299999999990E-02</cpu>
+      <wall>1.503586769104004E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.204790000000013E-01</cpu>
+      <wall>1.225509643554688E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.204700000000010E-01</cpu>
+      <wall>1.225430965423584E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.061030000000009E-01</cpu>
+      <wall>1.061809062957764E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>4.920000000012692E-04</cpu>
+      <wall>1.394033432006836E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.267000000000024E-03</cpu>
+      <wall>9.361982345581055E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.362000000000421E-03</cpu>
+      <wall>4.362821578979492E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 5:12"></closed>
+</qes:espresso>

1_data_prepare/data/disp-13/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: 5:12">This run was terminated on:  13: 5:12   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">4.452469856622757E-03   1.456724093178620E-02  -2.794123051298624E-02</atom>
+        <atom name="C" index="2">1.706777087724844E+00   1.691559923842293E+00   1.677315464617090E+00</atom>
+        <atom name="C" index="3">1.012293745706318E+01   1.015388948891854E+01   1.348474292458777E+01</atom>
+        <atom name="C" index="4">5.060180495683320E+00   5.046809143517448E+00   1.669103537769241E+00</atom>
+        <atom name="C" index="5">3.386017610438643E+00  -1.617763967405406E-02   3.371678943495547E+00</atom>
+        <atom name="C" index="6">5.046463388876529E+00   1.694214675692605E+00   5.061795106383328E+00</atom>
+        <atom name="C" index="7">6.760259738575896E+00   3.360688624496426E+00   3.365226640466554E+00</atom>
+        <atom name="C" index="8">8.407320390431201E+00   5.047093880634303E+00   5.062619752393660E+00</atom>
+        <atom name="C" index="9">1.430501162398522E-02   3.352900138599297E+00   3.386759707843227E+00</atom>
+        <atom name="C" index="10">1.710781111537802E+00   5.063302593782084E+00   5.090956107135492E+00</atom>
+        <atom name="C" index="11">3.355704040994796E+00   6.717132510176289E+00   3.336713596443617E+00</atom>
+        <atom name="C" index="12">5.083760946565206E+00   8.438182062780552E+00   5.054439408376986E+00</atom>
+        <atom name="C" index="13">3.375617177880648E+00   3.349057877093430E+00   6.786871089250403E+00</atom>
+        <atom name="C" index="14">5.057931732848699E+00   5.057557068429765E+00   8.439531345508023E+00</atom>
+        <atom name="C" index="15">6.749742832325366E+00   6.744883870115006E+00   6.725715272961086E+00</atom>
+        <atom name="C" index="16">8.434725804739335E+00   8.461381452559214E+00   8.451241098090259E+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>7.114834849761959E-12</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="4.76636150711855">
+      <atomic_positions>
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+        <atom name="C" index="2">1.706777087724844E+00   1.691559923842293E+00   1.677315464617090E+00</atom>
+        <atom name="C" index="3">1.012293745706318E+01   1.015388948891854E+01   1.348474292458777E+01</atom>
+        <atom name="C" index="4">5.060180495683320E+00   5.046809143517448E+00   1.669103537769241E+00</atom>
+        <atom name="C" index="5">3.386017610438643E+00  -1.617763967405406E-02   3.371678943495547E+00</atom>
+        <atom name="C" index="6">5.046463388876529E+00   1.694214675692605E+00   5.061795106383328E+00</atom>
+        <atom name="C" index="7">6.760259738575896E+00   3.360688624496426E+00   3.365226640466554E+00</atom>
+        <atom name="C" index="8">8.407320390431201E+00   5.047093880634303E+00   5.062619752393660E+00</atom>
+        <atom name="C" index="9">1.430501162398522E-02   3.352900138599297E+00   3.386759707843227E+00</atom>
+        <atom name="C" index="10">1.710781111537802E+00   5.063302593782084E+00   5.090956107135492E+00</atom>
+        <atom name="C" index="11">3.355704040994796E+00   6.717132510176289E+00   3.336713596443617E+00</atom>
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+        <atom name="C" index="13">3.375617177880648E+00   3.349057877093430E+00   6.786871089250403E+00</atom>
+        <atom name="C" index="14">5.057931732848699E+00   5.057557068429765E+00   8.439531345508023E+00</atom>
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+        <atom name="C" index="16">8.434725804739335E+00   8.461381452559214E+00   8.451241098090259E+00</atom>
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+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
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+      <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>
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+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
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+      <functional>PBE</functional>
+    </dft>
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+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
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+      <etxc>-3.471206729333360E+01</etxc>
+      <ewald>-1.022799171752615E+02</ewald>
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+      <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>4.957667993882302E-01</fermi_energy>
+      <highestOccupiedLevel>4.957667993882302E-01</highestOccupiedLevel>
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+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+   4.210190124997886E-03  -2.109397071142295E-03   1.286230546976290E-02
+  -3.756817855324263E-03  -7.815329870407933E-04   3.091639112577317E-03
+  -1.378322225554755E-03  -2.132035373557171E-02  -4.748905062915126E-03
+   2.897563815964460E-03   9.723335175598301E-03   2.385316989680939E-03
+  -7.772245471584553E-03   8.169436469846768E-03  -4.021830202718344E-04
+   5.245083640906473E-03  -6.644064426755728E-03  -2.550279364630548E-03
+  -1.364870726536120E-02   7.595096265908364E-03   6.254547879097601E-03
+   1.148074042101680E-02   7.906354002075226E-03  -3.685490355658767E-03
+   4.555121944431435E-03   8.894235912549966E-03  -3.226883101762074E-03
+  -7.414580300564395E-03  -6.590934562447670E-03  -1.473832816881964E-02
+   1.373148073108177E-02   1.099752289016682E-02   2.035694896583667E-02
+  -1.201519543874302E-02  -6.631260759858589E-03  -3.299919172477413E-03
+   3.601558718830839E-03   1.581265098413129E-02  -1.288780510682301E-02
+   8.592989331863745E-03  -3.438703021335311E-03   5.364565754556813E-04
+  -5.486770846903551E-03   2.709069722857275E-03   9.549257186258736E-03
+  -2.842089325057669E-03  -2.429145485898191E-02  -9.496678825311439E-03
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>9.723485999999999E+00</cpu>
+      <wall>1.101899194717407E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.909850000000000E-01</cpu>
+      <wall>4.791479110717773E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.231600000000000E-02</cpu>
+      <wall>1.567411422729492E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.133999999999996E-03</cpu>
+      <wall>1.230955123901367E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.932000000000005E-03</cpu>
+      <wall>3.931999206542969E-03</wall>
+    </partial>
+    <partial label="fft" calls="130">
+      <cpu>3.119299999999470E-02</cpu>
+      <wall>3.824996948242188E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="39153">
+      <cpu>2.316583000000046E+00</cpu>
+      <wall>2.884028673171997E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>5.953000000000000E-03</cpu>
+      <wall>9.649991989135742E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="12">
+      <cpu>5.806799999999690E-02</cpu>
+      <wall>6.412339210510254E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="13">
+      <cpu>5.934399999999940E-02</cpu>
+      <wall>6.557083129882812E-02</wall>
+    </partial>
+    <partial label="v_h" calls="12">
+      <cpu>2.966000000004243E-03</cpu>
+      <wall>3.843784332275391E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.668900000000000E-01</cpu>
+      <wall>4.472160339355469E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="336">
+      <cpu>1.609839999999956E-01</cpu>
+      <wall>1.728153228759766E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="336">
+      <cpu>1.589069999999957E-01</cpu>
+      <wall>1.709842681884766E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>2.537000000000011E-03</cpu>
+      <wall>6.097793579101562E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>2.498000000000000E-03</cpu>
+      <wall>6.036996841430664E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.493500000000000E-01</cpu>
+      <wall>4.187636375427246E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.492820000000001E-01</cpu>
+      <wall>4.186940193176270E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.491170000000000E-01</cpu>
+      <wall>4.184582233428955E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.854600000000000E-01</cpu>
+      <wall>3.542377948760986E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="736">
+      <cpu>6.168538000000005E+00</cpu>
+      <wall>7.229543924331665E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="736">
+      <cpu>6.164711999999994E+00</cpu>
+      <wall>7.225808382034302E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="736">
+      <cpu>6.127616000000002E+00</cpu>
+      <wall>7.184059619903564E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="736">
+      <cpu>4.591746000000002E+00</cpu>
+      <wall>5.575218200683594E+00</wall>
+    </partial>
+    <partial label="fftw" calls="39012">
+      <cpu>4.866671999999967E+00</cpu>
+      <wall>5.914975881576538E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="736">
+      <cpu>6.917690000000025E-01</cpu>
+      <wall>7.540497779846191E-01</wall>
+    </partial>
+    <partial label="calbec" calls="792">
+      <cpu>7.371560000000077E-01</cpu>
+      <wall>8.004438877105713E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="736">
+      <cpu>8.354070000000000E-01</cpu>
+      <wall>8.465855121612549E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.363399999999994E-02</cpu>
+      <wall>3.400707244873047E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.975600000000000E-02</cpu>
+      <wall>1.997160911560059E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="722">
+      <cpu>7.087329999999881E-01</cpu>
+      <wall>7.174870967864990E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.941000000000033E-03</cpu>
+      <wall>9.963750839233398E-03</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>9.183356000000000E+00</cpu>
+      <wall>1.038120794296265E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="11">
+      <cpu>8.325379000000000E+00</cpu>
+      <wall>9.358902692794800E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="154">
+      <cpu>7.960647000000006E+00</cpu>
+      <wall>8.984528779983521E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="154">
+      <cpu>1.453390000000034E-01</cpu>
+      <wall>1.484749317169189E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="568">
+      <cpu>1.646130000000046E-01</cpu>
+      <wall>1.696894168853760E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="568">
+      <cpu>1.904000000000217E-02</cpu>
+      <wall>1.962018013000488E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="568">
+      <cpu>5.193700000000003E-01</cpu>
+      <wall>5.295171737670898E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="708">
+      <cpu>6.936050000000016E-01</cpu>
+      <wall>7.012593746185303E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="431">
+      <cpu>3.666590000000003E-01</cpu>
+      <wall>3.699536323547363E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="11">
+      <cpu>7.823259999999994E-01</cpu>
+      <wall>9.302606582641602E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="11">
+      <cpu>6.300000000081241E-05</cpu>
+      <wall>7.104873657226562E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="11">
+      <cpu>7.775839999999992E-01</cpu>
+      <wall>9.238669872283936E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="154">
+      <cpu>1.122200000000362E-02</cpu>
+      <wall>1.270890235900879E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="154">
+      <cpu>6.764900000000118E-02</cpu>
+      <wall>7.321405410766602E-02</wall>
+    </partial>
+    <partial label="ffts" calls="11">
+      <cpu>1.872000000000540E-03</cpu>
+      <wall>2.789735794067383E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="11">
+      <cpu>1.926000000000982E-03</cpu>
+      <wall>2.372264862060547E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="11">
+      <cpu>1.402299999999990E-02</cpu>
+      <wall>1.503586769104004E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.204790000000013E-01</cpu>
+      <wall>1.225509643554688E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.204700000000010E-01</cpu>
+      <wall>1.225430965423584E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.061030000000009E-01</cpu>
+      <wall>1.061809062957764E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>4.920000000012692E-04</cpu>
+      <wall>1.394033432006836E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.267000000000024E-03</cpu>
+      <wall>9.361982345581055E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.362000000000421E-03</cpu>
+      <wall>4.362821578979492E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 5:12"></closed>
+</qes:espresso>

1_data_prepare/data/disp-13/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    -0.001322309518  -0.002822871995   0.003483411828
+  C     0.123289114733   0.125546635438   0.127659851927
+  C     1.002550851201   0.997959006537   0.503814982435
+  C     0.122816896755   0.124800584688   0.625895295846
+  C    -0.002263601633   0.502464235884  -0.000136409092
+  C     0.126808661870   0.624126751938   0.124534146725
+  C    -0.002547562768   0.501790974780   0.501117743875
+  C     0.126278064128   0.624779688866   0.622476370243
+  C     0.498865225651   0.003572693946  -0.001450494292
+  C     0.626310054467   0.128951498133   0.124849000490
+  C     0.496846669816  -0.001833269897   0.499663970208
+  C     0.623742271761   0.126101897931   0.628092226856
+  C     0.501458220221   0.505398387515  -0.004613502103
+  C     0.625989543365   0.626045126172   0.124317142350
+  C     0.498531539581   0.499252384009   0.502096113977
+  C     0.628863156974   0.624908696253   0.626413054118
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-13/scf/pw.out

@@ -0,0 +1,520 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 5: 1 
+
+     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
+     10483 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) = (   0.0009341   0.0030563  -0.0058622  )
+         2           C   tau(   2) = (   0.3580880   0.3548954   0.3519069  )
+         3           C   tau(   3) = (   2.1238291   2.1303230   2.8291482  )
+         4           C   tau(   4) = (   1.0616443   1.0588389   0.3501840  )
+         5           C   tau(   5) = (   0.7103988  -0.0033941   0.7073905  )
+         6           C   tau(   6) = (   1.0587664   0.3554524   1.0619830  )
+         7           C   tau(   7) = (   1.4183271   0.7050847   0.7060368  )
+         8           C   tau(   8) = (   1.7638864   1.0588987   1.0621561  )
+         9           C   tau(   9) = (   0.0030012   0.7034507   0.7105545  )
+        10           C   tau(  10) = (   0.3589281   1.0622993   1.0681011  )
+        11           C   tau(  11) = (   0.7040389   1.4092789   0.7000547  )
+        12           C   tau(  12) = (   1.0665916   1.7703613   1.0604398  )
+        13           C   tau(  13) = (   0.7082168   0.7026445   1.4239103  )
+        14           C   tau(  14) = (   1.0611725   1.0610939   1.7706444  )
+        15           C   tau(  15) = (   1.4161206   1.4151012   1.4110796  )
+        16           C   tau(  16) = (   1.7696362   1.7752286   1.7731012  )
+
+     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              =    -192.47435085 Ry
+     estimated scf accuracy    <       0.86164991 Ry
+
+     iteration #  2     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.35E-03,  avg # of iterations =  1.9
+
+     total cpu time spent up to now is        1.9 secs
+
+     total energy              =    -192.52485372 Ry
+     estimated scf accuracy    <       0.03000295 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              =    -192.53674844 Ry
+     estimated scf accuracy    <       0.00066794 Ry
+
+     iteration #  4     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.04E-06,  avg # of iterations =  5.4
+
+     total cpu time spent up to now is        4.1 secs
+
+     total energy              =    -192.53747289 Ry
+     estimated scf accuracy    <       0.00008604 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.34E-07,  avg # of iterations =  3.5
+
+     total cpu time spent up to now is        5.0 secs
+
+     total energy              =    -192.53749377 Ry
+     estimated scf accuracy    <       0.00000633 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  9.90E-09,  avg # of iterations =  4.2
+
+     total cpu time spent up to now is        6.0 secs
+
+     total energy              =    -192.53749688 Ry
+     estimated scf accuracy    <       0.00000097 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.52E-09,  avg # of iterations =  3.9
+
+     total cpu time spent up to now is        6.9 secs
+
+     total energy              =    -192.53749705 Ry
+     estimated scf accuracy    <       0.00000006 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  9.91E-11,  avg # of iterations =  4.7
+
+     total cpu time spent up to now is        7.9 secs
+
+     total energy              =    -192.53749707 Ry
+     estimated scf accuracy    <       0.00000001 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.76E-11,  avg # of iterations =  3.1
+
+     total cpu time spent up to now is        8.7 secs
+
+     total energy              =    -192.53749707 Ry
+     estimated scf accuracy    <          2.0E-10 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  3.08E-13,  avg # of iterations =  5.7
+
+     total cpu time spent up to now is       10.0 secs
+
+     total energy              =    -192.53749707 Ry
+     estimated scf accuracy    <          1.0E-10 Ry
+
+     iteration # 11     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.61E-13,  avg # of iterations =  2.6
+
+     total cpu time spent up to now is       10.9 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1349  -2.4187  -2.3823  -2.3505  -2.3060  -0.1050  -0.0332  -0.0322
+     0.0105   0.4524   0.5284   0.5897   0.5952   0.6395   0.7271   6.9907
+     7.0010   7.0354   7.0486   7.0878   7.1162  10.4054  10.4581  10.4963
+    10.5184  10.5545  10.6036  10.6906  10.7300  13.2592  13.3748  13.4905
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3691  -5.1211  -2.4638  -2.3706  -2.3265  -1.6100  -1.5160  -1.4605
+     1.2648   1.3182   1.4129   3.0373   3.1280   3.2184   3.9799   5.6351
+     5.7031   5.7643   7.6760   7.7052   7.7462   8.2740   8.3798   8.4408
+     9.3453   9.3781   9.4313   9.6300  10.9749  11.1260  12.2777  12.4380
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1144  -4.1252  -3.5289  -3.4500  -3.4146  -3.3937   1.0525   1.1122
+     1.1380   1.1783   2.7280   2.8103   2.8308   2.8838   5.4982   5.5090
+     5.5735   5.5823   6.1771   7.5981   7.6618   7.6944   7.7608   8.0429
+     8.0515  10.3278  10.3797  10.4166  10.4523  10.8072  10.8145  11.1585
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1122  -5.3696  -5.3419  -3.2165  -3.1426  -0.7233  -0.6000  -0.5552
+     1.5791   1.6783   2.4087   3.9731   4.5995   4.7066   5.4978   5.5547
+     5.9979   6.0490   6.1372   6.1664   7.3766   7.4642   7.6698   8.4945
+     8.5394   8.6256   8.6738   9.4980   9.5436   9.9376   9.9687  12.0007
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3689  -5.1222  -2.4346  -2.3940  -2.3236  -1.5868  -1.5288  -1.4635
+     1.2538   1.3319   1.3685   3.0326   3.1056   3.1705   4.0098   5.6733
+     5.7565   5.8037   7.6484   7.6919   7.7188   8.3161   8.4229   8.5022
+     9.3072   9.3625   9.3885   9.6845  10.9805  11.0750  12.2780  12.3680
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3689  -5.1213  -2.4465  -2.3954  -2.3358  -1.5901  -1.5260  -1.4667
+     1.2931   1.3342   1.4089   3.0831   3.1429   3.2294   3.9516   5.6164
+     5.6374   5.7120   7.6870   7.7207   7.7753   8.2716   8.3069   8.3893
+     9.3794   9.4110   9.4882   9.5754  11.0160  11.0919  12.3478  12.4469
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3693  -5.1205  -2.4437  -2.3885  -2.3287  -1.5993  -1.5238  -1.4650
+     1.2599   1.3406   1.3956   3.0432   3.1343   3.2002   3.9822   5.6523
+     5.7130   5.7467   7.6524   7.6998   7.7663   8.3071   8.3796   8.4147
+     9.3246   9.3693   9.4499   9.6533  10.9649  11.1197  12.2821  12.4360
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1145  -4.1244  -3.5240  -3.4791  -3.4074  -3.3757   1.0237   1.0907
+     1.1266   1.2340   2.7298   2.7761   2.8472   2.9053   5.4761   5.5258
+     5.5636   5.6099   6.1718   7.6025   7.6490   7.7030   7.7590   8.0151
+     8.0756  10.2695  10.3489  10.4200  10.5133  10.7787  10.8656  11.1576
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1144  -4.1251  -3.5162  -3.4727  -3.4093  -3.3890   1.0616   1.1002
+     1.1310   1.1867   2.7338   2.7918   2.8425   2.8879   5.4978   5.5256
+     5.5570   5.5852   6.1733   7.6009   7.6460   7.7033   7.7603   8.0172
+     8.0833  10.3239  10.3494  10.4095  10.4873  10.7702  10.8445  11.1705
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1096  -5.3773  -5.3391  -3.1859  -3.1705  -0.7230  -0.5836  -0.5727
+     1.6265   1.6347   2.4063   3.9713   4.6434   4.6695   5.5046   5.5194
+     6.0321   6.0507   6.1021   6.1801   7.4203   7.4281   7.6644   8.4898
+     8.5464   8.6253   8.6766   9.5013   9.5581   9.8777  10.0122  11.9991
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1118  -5.3954  -5.3159  -3.2259  -3.1301  -0.7355  -0.6104  -0.5257
+     1.5702   1.6348   2.4365   3.9829   4.5509   4.6864   5.5149   5.6078
+     5.9931   6.0625   6.1180   6.2004   7.3792   7.4336   7.7208   8.5037
+     8.5497   8.6359   8.6730   9.4445   9.5306   9.9352  10.0182  11.9361
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1099  -5.3952  -5.3194  -3.2360  -3.1226  -0.7142  -0.6107  -0.5678
+     1.6329   1.6842   2.3802   3.9631   4.6083   4.7750   5.4519   5.5208
+     6.0054   6.0409   6.1118   6.1624   7.4243   7.4677   7.6234   8.4467
+     8.5247   8.5923   8.7148   9.4992   9.6125   9.8971   9.9598  12.0663
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1110  -5.3772  -5.3367  -3.2124  -3.1421  -0.7475  -0.5888  -0.5346
+     1.5754   1.6344   2.4309   3.9845   4.5700   4.6698   5.5193   5.5976
+     5.9916   6.0274   6.1443   6.2154   7.3739   7.4231   7.7196   8.4911
+     8.5768   8.6344   8.6724   9.4679   9.5124   9.9335  10.0145  11.9379
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1109  -5.3823  -5.3311  -3.2024  -3.1593  -0.7122  -0.5967  -0.5769
+     1.6310   1.6783   2.3815   3.9627   4.6548   4.7260   5.4757   5.4939
+     6.0214   6.0563   6.1007   6.1514   7.4186   7.4667   7.6171   8.4952
+     8.5238   8.5712   8.6998   9.5229   9.6055   9.8949   9.9497  12.0625
+
+     highest occupied level (ev):    13.4905
+
+!    total energy              =    -192.53749707 Ry
+     estimated scf accuracy    <          1.4E-11 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.98622312 Ry
+     hartree contribution      =      15.46024875 Ry
+     xc contribution           =     -69.42413459 Ry
+     ewald contribution        =    -204.55983435 Ry
+
+     convergence has been achieved in  11 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =     0.00842038   -0.00421879    0.02572461
+     atom    2 type  1   force =    -0.00751364   -0.00156307    0.00618328
+     atom    3 type  1   force =    -0.00275664   -0.04264071   -0.00949781
+     atom    4 type  1   force =     0.00579513    0.01944667    0.00477063
+     atom    5 type  1   force =    -0.01554449    0.01633887   -0.00080437
+     atom    6 type  1   force =     0.01049017   -0.01328813   -0.00510056
+     atom    7 type  1   force =    -0.02729741    0.01519019    0.01250910
+     atom    8 type  1   force =     0.02296148    0.01581271   -0.00737098
+     atom    9 type  1   force =     0.00911024    0.01778847   -0.00645377
+     atom   10 type  1   force =    -0.01482916   -0.01318187   -0.02947666
+     atom   11 type  1   force =     0.02746296    0.02199505    0.04071390
+     atom   12 type  1   force =    -0.02403039   -0.01326252   -0.00659984
+     atom   13 type  1   force =     0.00720312    0.03162530   -0.02577561
+     atom   14 type  1   force =     0.01718598   -0.00687741    0.00107291
+     atom   15 type  1   force =    -0.01097354    0.00541814    0.01909851
+     atom   16 type  1   force =    -0.00568418   -0.04858291   -0.01899336
+     The non-local contrib.  to forces
+     atom    1 type  1   force =     0.00711547   -0.00951139    0.02314191
+     atom    2 type  1   force =    -0.00846842   -0.00047069    0.00645854
+     atom    3 type  1   force =    -0.00336045   -0.03337289   -0.00654940
+     atom    4 type  1   force =    -0.00308225    0.01216035    0.00587984
+     atom    5 type  1   force =    -0.00847086    0.01606497    0.00008847
+     atom    6 type  1   force =     0.01447297   -0.01070610    0.00023077
+     atom    7 type  1   force =    -0.01623941    0.01172783    0.00652646
+     atom    8 type  1   force =     0.02075836    0.01149760   -0.00587296
+     atom    9 type  1   force =     0.00117280    0.01375365   -0.00764970
+     atom   10 type  1   force =    -0.01376384   -0.00730841   -0.02638847
+     atom   11 type  1   force =     0.02072322    0.02125567    0.03168495
+     atom   12 type  1   force =    -0.01057952   -0.00724066   -0.00008096
+     atom   13 type  1   force =     0.00222398    0.02227059   -0.02589827
+     atom   14 type  1   force =     0.00516954   -0.00508262   -0.00049704
+     atom   15 type  1   force =    -0.00588311   -0.00163588    0.01495654
+     atom   16 type  1   force =    -0.00189975   -0.03301203   -0.01579119
+     The ionic contribution  to forces
+     atom    1 type  1   force =     0.01948579    0.04888591    0.07861169
+     atom    2 type  1   force =     0.02249805   -0.03758189   -0.01353904
+     atom    3 type  1   force =    -0.03017060   -0.15638973   -0.06317576
+     atom    4 type  1   force =     0.14758528    0.06915105    0.11814441
+     atom    5 type  1   force =    -0.06616051    0.05872367    0.01099147
+     atom    6 type  1   force =    -0.05695014    0.08990521   -0.06941313
+     atom    7 type  1   force =    -0.17002539    0.05250146    0.06477466
+     atom    8 type  1   force =    -0.03457749    0.03969166   -0.03329597
+     atom    9 type  1   force =     0.10542280    0.07709819   -0.06059890
+     atom   10 type  1   force =     0.08556555   -0.03905510   -0.03843351
+     atom   11 type  1   force =     0.08125740   -0.00480450    0.12274770
+     atom   12 type  1   force =    -0.21137084   -0.13010765   -0.00615961
+     atom   13 type  1   force =     0.08285475    0.05789262   -0.13149655
+     atom   14 type  1   force =     0.15522314    0.04487908   -0.05340348
+     atom   15 type  1   force =    -0.03628072    0.00698530    0.10360150
+     atom   16 type  1   force =    -0.09435707   -0.17777527   -0.02935548
+     The local contribution  to forces
+     atom    1 type  1   force =    -0.01810940   -0.04380044   -0.07456251
+     atom    2 type  1   force =    -0.02169361    0.03621078    0.01333077
+     atom    3 type  1   force =     0.03047133    0.14503419    0.05931503
+     atom    4 type  1   force =    -0.13752995   -0.06101300   -0.11842674
+     atom    5 type  1   force =     0.05823630   -0.05769073   -0.01145257
+     atom    6 type  1   force =     0.05315906   -0.09224832    0.06366786
+     atom    7 type  1   force =     0.15733330   -0.04825283   -0.05822744
+     atom    8 type  1   force =     0.03762881   -0.03480986    0.03116904
+     atom    9 type  1   force =    -0.09677983   -0.07170802    0.06111409
+     atom   10 type  1   force =    -0.08674624    0.03232710    0.03428353
+     atom   11 type  1   force =    -0.07325112    0.00662577   -0.11200700
+     atom   12 type  1   force =     0.19582683    0.12318678   -0.00034941
+     atom   13 type  1   force =    -0.07739331   -0.04747836    0.12997263
+     atom   14 type  1   force =    -0.14209085   -0.04683959    0.05462067
+     atom   15 type  1   force =     0.03119509    0.00021717   -0.09784552
+     atom   16 type  1   force =     0.08984199    0.15987112    0.02516814
+     The core correction contribution to forces
+     atom    1 type  1   force =    -0.00006997    0.00020895   -0.00146661
+     atom    2 type  1   force =     0.00015096    0.00027971   -0.00006844
+     atom    3 type  1   force =     0.00030111    0.00208641    0.00091354
+     atom    4 type  1   force =    -0.00117870   -0.00085257   -0.00082478
+     atom    5 type  1   force =     0.00085069   -0.00075809   -0.00043339
+     atom    6 type  1   force =    -0.00019043   -0.00023631    0.00041359
+     atom    7 type  1   force =     0.00163303   -0.00078628   -0.00056273
+     atom    8 type  1   force =    -0.00085044   -0.00056832    0.00062967
+     atom    9 type  1   force =    -0.00070445   -0.00135516    0.00067871
+     atom   10 type  1   force =     0.00011771    0.00085547    0.00106139
+     atom   11 type  1   force =    -0.00126663   -0.00108304   -0.00171041
+     atom   12 type  1   force =     0.00209187    0.00089702   -0.00000927
+     atom   13 type  1   force =    -0.00048040   -0.00105789    0.00164569
+     atom   14 type  1   force =    -0.00111540    0.00016579    0.00035027
+     atom   15 type  1   force =    -0.00000623   -0.00015049   -0.00161385
+     atom   16 type  1   force =     0.00073030    0.00233306    0.00098632
+     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 =    -0.00000151   -0.00000183    0.00000011
+     atom    2 type  1   force =    -0.00000060   -0.00000097    0.00000144
+     atom    3 type  1   force =     0.00000198    0.00000132   -0.00000124
+     atom    4 type  1   force =     0.00000075    0.00000084   -0.00000211
+     atom    5 type  1   force =    -0.00000011   -0.00000095    0.00000164
+     atom    6 type  1   force =    -0.00000129   -0.00000261    0.00000033
+     atom    7 type  1   force =     0.00000106    0.00000001   -0.00000187
+     atom    8 type  1   force =     0.00000224    0.00000163   -0.00000078
+     atom    9 type  1   force =    -0.00000107   -0.00000020    0.00000202
+     atom   10 type  1   force =    -0.00000233   -0.00000093    0.00000040
+     atom   11 type  1   force =     0.00000009    0.00000114   -0.00000135
+     atom   12 type  1   force =     0.00000128    0.00000198   -0.00000060
+     atom   13 type  1   force =    -0.00000189   -0.00000165    0.00000089
+     atom   14 type  1   force =    -0.00000045   -0.00000008    0.00000248
+     atom   15 type  1   force =     0.00000144    0.00000204   -0.00000018
+     atom   16 type  1   force =     0.00000036    0.00000020   -0.00000115
+
+     Total force =     0.129260     Total SCF correction =     0.000009
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.39s CPU      0.48s WALL (       1 calls)
+     electrons    :      9.18s CPU     10.38s WALL (       1 calls)
+     forces       :      0.12s CPU      0.12s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.37s CPU      0.45s WALL (       1 calls)
+     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
+     hinit0       :      0.01s CPU      0.02s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      8.33s CPU      9.36s WALL (      11 calls)
+     sum_band     :      0.78s CPU      0.93s WALL (      11 calls)
+     v_of_rho     :      0.06s CPU      0.06s WALL (      12 calls)
+     mix_rho      :      0.01s CPU      0.02s WALL (      11 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.16s CPU      0.17s WALL (     336 calls)
+     init_us_2:cp :      0.16s CPU      0.17s WALL (     336 calls)
+     cegterg      :      7.96s CPU      8.98s WALL (     154 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.71s CPU      0.72s WALL (     722 calls)
+     h_psi        :      6.16s CPU      7.23s WALL (     736 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     568 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.69s CPU      0.75s WALL (     736 calls)
+     vloc_psi     :      4.59s CPU      5.58s WALL (     736 calls)
+     add_vuspsi   :      0.84s CPU      0.85s WALL (     736 calls)
+
+     General routines
+     calbec       :      0.74s CPU      0.80s WALL (     792 calls)
+     fft          :      0.03s CPU      0.04s WALL (     130 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      11 calls)
+     fftw         :      4.87s CPU      5.91s WALL (   39012 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :      9.75s CPU     11.09s WALL
+
+ 
+   This run was terminated on:  13: 5:12   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-13/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-13/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:41:38 
+
+     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
+     14093 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:  11:41:38   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-19/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-19/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-19/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-19/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-19/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-19/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+-6.127886900231534206e-03 8.950945673274143255e-01 1.781730526581371210e+00 2.667940697889586765e+00 1.778323885869736332e+00 2.687133931012899879e+00 3.562105603293891143e+00 4.477217070386553921e+00 5.906548300989388975e-03 8.968227397355538200e-01 1.797321588758828526e+00 2.676717135151061022e+00 1.787186731944057083e+00 2.688034516902928939e+00 3.553401436313104345e+00 4.480382544362802477e+00
+-3.877015593761154542e-03 8.983354421511970944e-01 1.775517026416302269e+00 2.674918728555770731e+00 2.237879514872704277e-03 9.170193236728315656e-01 1.793941607623259493e+00 2.681089280136089048e+00 1.794587034653259083e+00 2.685916745172990616e+00 3.573487096584424538e+00 4.470815086799079019e+00 1.779566610737631338e+00 2.677160988963731558e+00 3.574462533369063610e+00 4.455672214793385599e+00
+2.858653905684839253e-03 9.118520448034463932e-01 -1.379319227298670542e-02 9.096955780506463807e-01 1.783335769896629897e+00 2.669941310559345915e+00 1.790318913750299723e+00 2.671657077380233503e+00 1.791704820662652464e+00 2.686942954182588217e+00 1.781828818055702257e+00 2.667080641580455325e+00 3.567287445942473045e+00 4.459214362624632777e+00 3.573454839522149040e+00 4.460941500417289873e+00

1_data_prepare/data/disp-19/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-19/reconstruction/hpro.log

@@ -0,0 +1,59 @@
+
+==============================================================================
+Program HPRO
+Author: Xiaoxun Gong (xiaoxun.gong@gmail.com)
+==============================================================================
+
+Structure information:
+Primitive lattice vectors (angstrom):
+a = (   0.0000000    3.5670000    3.5670000)
+b = (   3.5670000    0.0000000    3.5670000)
+c = (   3.5670000    3.5670000    0.0000000)
+Atomic species and numbers in unit cell: C: 16.
+
+Atomic orbital basis:
+Format: siesta
+Element C:
+Orbital 1: l = 0, cutoff =  4.493 a.u., norm =  1.000
+Orbital 2: l = 0, cutoff =  4.502 a.u., norm =  1.000
+Orbital 3: l = 1, cutoff =  5.468 a.u., norm =  1.000
+Orbital 4: l = 1, cutoff =  5.479 a.u., norm =  1.000
+Orbital 5: l = 2, cutoff =  5.446 a.u., norm =  1.000
+
+Real space grid dimensions: (   48    48    48)
+
+Pseudopotential projectors:
+Format: qe
+Element C:
+Orbital 1: l = 0, cutoff =  1.310 a.u., norm =  1.000
+Orbital 2: l = 0, cutoff =  1.310 a.u., norm =  1.000
+Orbital 3: l = 1, cutoff =  1.310 a.u., norm =  1.000
+Orbital 4: l = 1, cutoff =  1.310 a.u., norm =  1.000
+
+IO done, total wall time = 0:00:00
+
+===============================================
+Reconstructing PW Hamiltonian to AOs in real space
+===============================================
+
+Calculating overlap
+
+Writing overlap matrices to disk
+
+Constructing Hamiltonian operator with 1184 blocks
+ 10%|████                                    | 119/1184 [00:17<02:40,  6.63it/s]
+ 20%|████████                                | 238/1184 [00:31<02:00,  7.85it/s]
+ 30%|████████████                            | 357/1184 [00:46<01:46,  7.78it/s]
+ 40%|████████████████                        | 476/1184 [01:01<01:30,  7.79it/s]
+ 50%|████████████████████                    | 595/1184 [01:18<01:17,  7.60it/s]
+ 60%|████████████████████████                | 714/1184 [01:33<01:00,  7.74it/s]
+ 70%|████████████████████████████▏           | 833/1184 [01:50<00:47,  7.34it/s]
+ 80%|████████████████████████████████▏       | 952/1184 [02:07<00:31,  7.28it/s]
+ 90%|████████████████████████████████████▏   | 1071/1184 [02:21<00:14,  7.61it/s]
+100%|████████████████████████████████████████| 1184/1184 [02:36<00:00,  7.57it/s]
+Done, elapsed time: 156.5s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:40
+

1_data_prepare/data/disp-19/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: 6:27">This run was terminated on:  13: 6:27   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">-1.158002795210974E-02  -7.326497645513529E-03   5.402072961233568E-03</atom>
+        <atom name="C" index="2">1.691483586134954E+00   1.697607951949747E+00   1.723150629071397E+00</atom>
+        <atom name="C" index="3">1.010763579486120E+01   1.009589398128608E+01   1.345524079470497E+01</atom>
+        <atom name="C" index="4">5.041677230525467E+00   5.054863797360118E+00   1.719075497515970E+00</atom>
+        <atom name="C" index="5">3.360545101688789E+00   4.228979378633860E-03   3.370016189858180E+00</atom>
+        <atom name="C" index="6">5.077947184537009E+00   1.732915370933974E+00   5.045457840548847E+00</atom>
+        <atom name="C" index="7">6.731404010239071E+00   3.390058318462949E+00   3.383212419216795E+00</atom>
+        <atom name="C" index="8">8.460714054755201E+00   5.066524449872704E+00   5.048700169930682E+00</atom>
+        <atom name="C" index="9">1.116175861916759E-02   3.391277998781814E+00   3.385831403712650E+00</atom>
+        <atom name="C" index="10">1.694749358679085E+00   5.075647036659193E+00   5.077586290631944E+00</atom>
+        <atom name="C" index="11">3.396445557108952E+00   6.752911915425139E+00   3.367168463598781E+00</atom>
+        <atom name="C" index="12">5.058262293282414E+00   8.448616059133071E+00   5.040051959651137E+00</atom>
+        <atom name="C" index="13">3.377293453436599E+00   3.362893511334935E+00   6.741196273655643E+00</atom>
+        <atom name="C" index="14">5.079649045219101E+00   5.059101055426861E+00   8.426693867618779E+00</atom>
+        <atom name="C" index="15">6.714955518519433E+00   6.754755223798081E+00   6.752850958411915E+00</atom>
+        <atom name="C" index="16">8.466695933618736E+00   8.420000178331726E+00   8.429957685023005E+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>9</n_scf_steps>
+        <scf_error>2.514510546778077E-11</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="4.76636150711855">
+      <atomic_positions>
+        <atom name="C" index="1">-1.158002795210974E-02  -7.326497645513529E-03   5.402072961233568E-03</atom>
+        <atom name="C" index="2">1.691483586134954E+00   1.697607951949747E+00   1.723150629071397E+00</atom>
+        <atom name="C" index="3">1.010763579486120E+01   1.009589398128608E+01   1.345524079470497E+01</atom>
+        <atom name="C" index="4">5.041677230525467E+00   5.054863797360118E+00   1.719075497515970E+00</atom>
+        <atom name="C" index="5">3.360545101688789E+00   4.228979378633860E-03   3.370016189858180E+00</atom>
+        <atom name="C" index="6">5.077947184537009E+00   1.732915370933974E+00   5.045457840548847E+00</atom>
+        <atom name="C" index="7">6.731404010239071E+00   3.390058318462949E+00   3.383212419216795E+00</atom>
+        <atom name="C" index="8">8.460714054755201E+00   5.066524449872704E+00   5.048700169930682E+00</atom>
+        <atom name="C" index="9">1.116175861916759E-02   3.391277998781814E+00   3.385831403712650E+00</atom>
+        <atom name="C" index="10">1.694749358679085E+00   5.075647036659193E+00   5.077586290631944E+00</atom>
+        <atom name="C" index="11">3.396445557108952E+00   6.752911915425139E+00   3.367168463598781E+00</atom>
+        <atom name="C" index="12">5.058262293282414E+00   8.448616059133071E+00   5.040051959651137E+00</atom>
+        <atom name="C" index="13">3.377293453436599E+00   3.362893511334935E+00   6.741196273655643E+00</atom>
+        <atom name="C" index="14">5.079649045219101E+00   5.059101055426861E+00   8.426693867618779E+00</atom>
+        <atom name="C" index="15">6.714955518519433E+00   6.754755223798081E+00   6.752850958411915E+00</atom>
+        <atom name="C" index="16">8.466695933618736E+00   8.420000178331726E+00   8.429957685023005E+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">
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+   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">
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+  -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">
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+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.626888319727055E+01</etot>
+      <eband>1.029859114482035E+01</eband>
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+    </partial>
+    <partial label="sum_band:buf" calls="126">
+      <cpu>8.442999999999756E-03</cpu>
+      <wall>1.015377044677734E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="126">
+      <cpu>4.876200000000264E-02</cpu>
+      <wall>5.699539184570312E-02</wall>
+    </partial>
+    <partial label="ffts" calls="9">
+      <cpu>2.056999999999753E-03</cpu>
+      <wall>2.289772033691406E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="9">
+      <cpu>1.823000000000796E-03</cpu>
+      <wall>2.026319503784180E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="9">
+      <cpu>1.006900000000055E-02</cpu>
+      <wall>1.093888282775879E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.167110000000005E-01</cpu>
+      <wall>1.211080551147461E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.167080000000000E-01</cpu>
+      <wall>1.211009025573730E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.022749999999997E-01</cpu>
+      <wall>1.043767929077148E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.742000000000132E-03</cpu>
+      <wall>1.744985580444336E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.624000000000187E-03</cpu>
+      <wall>9.639024734497070E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>3.230000000000288E-03</cpu>
+      <wall>4.226922988891602E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 6:27"></closed>
+</qes:espresso>

1_data_prepare/data/disp-19/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: 6:27">This run was terminated on:  13: 6:27   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">-1.158002795210974E-02  -7.326497645513529E-03   5.402072961233568E-03</atom>
+        <atom name="C" index="2">1.691483586134954E+00   1.697607951949747E+00   1.723150629071397E+00</atom>
+        <atom name="C" index="3">1.010763579486120E+01   1.009589398128608E+01   1.345524079470497E+01</atom>
+        <atom name="C" index="4">5.041677230525467E+00   5.054863797360118E+00   1.719075497515970E+00</atom>
+        <atom name="C" index="5">3.360545101688789E+00   4.228979378633860E-03   3.370016189858180E+00</atom>
+        <atom name="C" index="6">5.077947184537009E+00   1.732915370933974E+00   5.045457840548847E+00</atom>
+        <atom name="C" index="7">6.731404010239071E+00   3.390058318462949E+00   3.383212419216795E+00</atom>
+        <atom name="C" index="8">8.460714054755201E+00   5.066524449872704E+00   5.048700169930682E+00</atom>
+        <atom name="C" index="9">1.116175861916759E-02   3.391277998781814E+00   3.385831403712650E+00</atom>
+        <atom name="C" index="10">1.694749358679085E+00   5.075647036659193E+00   5.077586290631944E+00</atom>
+        <atom name="C" index="11">3.396445557108952E+00   6.752911915425139E+00   3.367168463598781E+00</atom>
+        <atom name="C" index="12">5.058262293282414E+00   8.448616059133071E+00   5.040051959651137E+00</atom>
+        <atom name="C" index="13">3.377293453436599E+00   3.362893511334935E+00   6.741196273655643E+00</atom>
+        <atom name="C" index="14">5.079649045219101E+00   5.059101055426861E+00   8.426693867618779E+00</atom>
+        <atom name="C" index="15">6.714955518519433E+00   6.754755223798081E+00   6.752850958411915E+00</atom>
+        <atom name="C" index="16">8.466695933618736E+00   8.420000178331726E+00   8.429957685023005E+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>9</n_scf_steps>
+        <scf_error>2.514510546778077E-11</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="4.76636150711855">
+      <atomic_positions>
+        <atom name="C" index="1">-1.158002795210974E-02  -7.326497645513529E-03   5.402072961233568E-03</atom>
+        <atom name="C" index="2">1.691483586134954E+00   1.697607951949747E+00   1.723150629071397E+00</atom>
+        <atom name="C" index="3">1.010763579486120E+01   1.009589398128608E+01   1.345524079470497E+01</atom>
+        <atom name="C" index="4">5.041677230525467E+00   5.054863797360118E+00   1.719075497515970E+00</atom>
+        <atom name="C" index="5">3.360545101688789E+00   4.228979378633860E-03   3.370016189858180E+00</atom>
+        <atom name="C" index="6">5.077947184537009E+00   1.732915370933974E+00   5.045457840548847E+00</atom>
+        <atom name="C" index="7">6.731404010239071E+00   3.390058318462949E+00   3.383212419216795E+00</atom>
+        <atom name="C" index="8">8.460714054755201E+00   5.066524449872704E+00   5.048700169930682E+00</atom>
+        <atom name="C" index="9">1.116175861916759E-02   3.391277998781814E+00   3.385831403712650E+00</atom>
+        <atom name="C" index="10">1.694749358679085E+00   5.075647036659193E+00   5.077586290631944E+00</atom>
+        <atom name="C" index="11">3.396445557108952E+00   6.752911915425139E+00   3.367168463598781E+00</atom>
+        <atom name="C" index="12">5.058262293282414E+00   8.448616059133071E+00   5.040051959651137E+00</atom>
+        <atom name="C" index="13">3.377293453436599E+00   3.362893511334935E+00   6.741196273655643E+00</atom>
+        <atom name="C" index="14">5.079649045219101E+00   5.059101055426861E+00   8.426693867618779E+00</atom>
+        <atom name="C" index="15">6.714955518519433E+00   6.754755223798081E+00   6.752850958411915E+00</atom>
+        <atom name="C" index="16">8.466695933618736E+00   8.420000178331726E+00   8.429957685023005E+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">
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+        </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">
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+      <symmetry>
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
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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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+        </b1>
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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>1.029859114482035E+01</eband>
+      <ehart>7.729161165750776E+00</ehart>
+      <vtxc>-3.815467346547015E+01</vtxc>
+      <etxc>-3.471205049858624E+01</etxc>
+      <ewald>-1.022809209444696E+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>4.983631504563877E-01</fermi_energy>
+      <highestOccupiedLevel>4.983631504563877E-01</highestOccupiedLevel>
+      <starting_k_points>
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+      </starting_k_points>
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+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
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+   2.062146900955713E-01   2.201036263012739E-01   2.217547087481048E-01
+   2.239598829050176E-01   2.294373350388302E-01
+   2.715606894690916E-01   2.730102042569403E-01   2.828334597631313E-01
+   3.121165132007577E-01   3.140201170745229E-01
+   3.179245707615366E-01   3.189482849346115E-01   3.469279047129705E-01
+   3.514888918383368E-01   3.624974650774523E-01
+   3.696348307691525E-01   4.394480488252175E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.244627627947939E-01  -1.986745529231674E-01  -1.950039648979602E-01
+  -1.174045887744687E-01  -1.163840622365802E-01
+  -2.619520519726117E-02  -2.299547354038975E-02  -2.004717969235491E-02
+   5.804027173868295E-02   6.302728731789034E-02
+   8.775762901079606E-02   1.457958086637685E-01   1.714452275130314E-01
+   1.723347159282275E-01   2.005254062692735E-01
+   2.032852450643096E-01   2.213164711704319E-01   2.228187083646620E-01
+   2.237173445801282E-01   2.271698467135875E-01
+   2.711305289264463E-01   2.755305726837655E-01   2.805330464317939E-01
+   3.116450440961912E-01   3.129393774439047E-01
+   3.164733863086193E-01   3.193702749436745E-01   3.472244202595813E-01
+   3.532847959912037E-01   3.642797987284496E-01
+   3.667043058114846E-01   4.425740622111922E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+   5.067955395208710E-03   1.067930135145953E-02   6.463547798865716E-03
+  -4.869936263949180E-03  -5.694302240415966E-03  -1.813438103962244E-02
+   7.256449429734139E-04   9.329577080030627E-03   1.669025903250101E-02
+   7.141465893615563E-03  -8.057964963734156E-04  -1.930623066877632E-02
+   1.344567058226673E-02   5.428967540586875E-03   1.477507918370650E-03
+  -8.249061297362515E-03  -2.118849646012802E-02   7.074922396796711E-03
+   1.564696779351560E-02  -2.570572464925441E-03  -5.806652749438459E-03
+  -1.863481253982024E-02   4.731635686794499E-04   5.980899628231507E-03
+   2.651147127107274E-03   1.154128083333321E-04  -2.521366784060913E-03
+  -1.421093021468733E-03  -2.687702510671167E-03  -2.459128998588594E-03
+  -9.858931205905804E-03  -2.497989293234583E-03   5.554560767645851E-03
+   3.244956228783534E-03  -5.763854535005130E-03   8.651199186382030E-03
+   4.269266861944281E-03   8.634747096235653E-03   1.956347434034862E-03
+  -1.065083926116661E-02   2.912327350872329E-03   1.364763369227021E-03
+   2.087861192618993E-02  -1.760250959388294E-03  -5.537580343281031E-03
+  -1.938701316193196E-02   5.395468163944213E-03  -1.448666948287594E-03
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>7.876086000000000E+00</cpu>
+      <wall>9.022011995315552E+00</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.874980000000000E-01</cpu>
+      <wall>4.699900150299072E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>9.907000000000006E-03</cpu>
+      <wall>1.408290863037109E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>2.017999999999999E-03</cpu>
+      <wall>2.063989639282227E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>2.607000000000005E-03</cpu>
+      <wall>3.277063369750977E-03</wall>
+    </partial>
+    <partial label="fft" calls="110">
+      <cpu>2.751299999999990E-02</cpu>
+      <wall>3.420066833496094E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="32425">
+      <cpu>2.023498000000032E+00</cpu>
+      <wall>2.543011903762817E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>7.826000000000000E-03</cpu>
+      <wall>9.974956512451172E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="10">
+      <cpu>5.028200000000194E-02</cpu>
+      <wall>5.446410179138184E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="11">
+      <cpu>5.177799999999877E-02</cpu>
+      <wall>5.697417259216309E-02</wall>
+    </partial>
+    <partial label="v_h" calls="10">
+      <cpu>3.229000000001925E-03</cpu>
+      <wall>3.238201141357422E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.648970000000000E-01</cpu>
+      <wall>4.391679763793945E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="280">
+      <cpu>1.241800000000026E-01</cpu>
+      <wall>1.387491226196289E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="280">
+      <cpu>1.225269999999954E-01</cpu>
+      <wall>1.372220516204834E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>5.182999999999938E-03</cpu>
+      <wall>6.083011627197266E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>5.122000000000015E-03</cpu>
+      <wall>6.007671356201172E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.423710000000000E-01</cpu>
+      <wall>4.098391532897949E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.423030000000001E-01</cpu>
+      <wall>4.097657203674316E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.421200000000000E-01</cpu>
+      <wall>4.095418453216553E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.832240000000000E-01</cpu>
+      <wall>3.502185344696045E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="588">
+      <cpu>5.036645999999997E+00</cpu>
+      <wall>5.965169191360474E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="588">
+      <cpu>5.033544999999997E+00</cpu>
+      <wall>5.962202072143555E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="588">
+      <cpu>5.001982000000004E+00</cpu>
+      <wall>5.926534175872803E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="588">
+      <cpu>3.756798999999994E+00</cpu>
+      <wall>4.620788812637329E+00</wall>
+    </partial>
+    <partial label="fftw" calls="32306">
+      <cpu>3.999724999999999E+00</cpu>
+      <wall>4.926831960678101E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="588">
+      <cpu>5.647420000000016E-01</cpu>
+      <wall>6.144542694091797E-01</wall>
+    </partial>
+    <partial label="calbec" calls="644">
+      <cpu>6.227199999999939E-01</cpu>
+      <wall>6.748557090759277E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="588">
+      <cpu>6.734079999999993E-01</cpu>
+      <wall>6.847352981567383E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.870399999999995E-02</cpu>
+      <wall>2.905535697937012E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.986300000000002E-02</cpu>
+      <wall>1.992726325988770E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="574">
+      <cpu>5.661800000000037E-01</cpu>
+      <wall>5.723600387573242E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.000499999999999E-02</cpu>
+      <wall>1.005148887634277E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>7.351866000000000E+00</cpu>
+      <wall>8.399568080902100E+00</wall>
+    </partial>
+    <partial label="c_bands" calls="9">
+      <cpu>6.655231000000000E+00</cpu>
+      <wall>7.549367189407349E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="126">
+      <cpu>6.368421000000003E+00</cpu>
+      <wall>7.254199743270874E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="126">
+      <cpu>1.072380000000024E-01</cpu>
+      <wall>1.091268062591553E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="448">
+      <cpu>1.302859999999937E-01</cpu>
+      <wall>1.331341266632080E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="448">
+      <cpu>1.537099999999914E-02</cpu>
+      <wall>1.588988304138184E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="448">
+      <cpu>3.990930000000024E-01</cpu>
+      <wall>4.062101840972900E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="560">
+      <cpu>5.500400000000019E-01</cpu>
+      <wall>5.553901195526123E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="346">
+      <cpu>2.875150000000026E-01</cpu>
+      <wall>2.907116413116455E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="9">
+      <cpu>6.351300000000002E-01</cpu>
+      <wall>7.738983631134033E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="9">
+      <cpu>5.300000000030280E-05</cpu>
+      <wall>5.722045898437500E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="9">
+      <cpu>6.303770000000002E-01</cpu>
+      <wall>7.685871124267578E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="126">
+      <cpu>8.442999999999756E-03</cpu>
+      <wall>1.015377044677734E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="126">
+      <cpu>4.876200000000264E-02</cpu>
+      <wall>5.699539184570312E-02</wall>
+    </partial>
+    <partial label="ffts" calls="9">
+      <cpu>2.056999999999753E-03</cpu>
+      <wall>2.289772033691406E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="9">
+      <cpu>1.823000000000796E-03</cpu>
+      <wall>2.026319503784180E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="9">
+      <cpu>1.006900000000055E-02</cpu>
+      <wall>1.093888282775879E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.167110000000005E-01</cpu>
+      <wall>1.211080551147461E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.167080000000000E-01</cpu>
+      <wall>1.211009025573730E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.022749999999997E-01</cpu>
+      <wall>1.043767929077148E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.742000000000132E-03</cpu>
+      <wall>1.744985580444336E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.624000000000187E-03</cpu>
+      <wall>9.639024734497070E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>3.230000000000288E-03</cpu>
+      <wall>4.226922988891602E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 6:27"></closed>
+</qes:espresso>

1_data_prepare/data/disp-19/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     0.000716221645   0.000085195206  -0.001803133783
+  C     0.128272066192   0.127363494612   0.123574147076
+  C     0.997195585583   0.998937525636   0.500566407003
+  C     0.128493637413   0.126537363045   0.621413491903
+  C     0.001016227018   0.498937731782  -0.000388842797
+  C     0.126132142388   0.622379579583   0.130952052807
+  C     0.003105539402   0.498806127236   0.499821740882
+  C     0.122726280865   0.626266452270   0.628910747970
+  C     0.501876269878   0.000423932480   0.001231954345
+  C     0.627423179491   0.125854912997   0.125567217732
+  C     0.498737640617   0.000793847804   0.503081002185
+  C     0.625340425580   0.122369314619   0.628041993726
+  C     0.498972151250   0.501108434180  -0.000074867292
+  C     0.623540907981   0.626589275782   0.126994833729
+  C     0.503857014141   0.497952585470   0.498235090053
+  C     0.621843450195   0.628770932557   0.627293700814
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-19/scf/pw.out

@@ -0,0 +1,502 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 6:18 
+
+     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
+     10257 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) = (  -0.0024295  -0.0015371   0.0011334  )
+         2           C   tau(   2) = (   0.3548794   0.3561643   0.3615233  )
+         3           C   tau(   3) = (   2.1206188   2.1181553   2.8229585  )
+         4           C   tau(   4) = (   1.0577622   1.0605288   0.3606683  )
+         5           C   tau(   5) = (   0.7050546   0.0008873   0.7070417  )
+         6           C   tau(   6) = (   1.0653718   0.3635720   1.0585554  )
+         7           C   tau(   7) = (   1.4122731   0.7112466   0.7098103  )
+         8           C   tau(   8) = (   1.7750886   1.0629753   1.0592357  )
+         9           C   tau(   9) = (   0.0023418   0.7115025   0.7103598  )
+        10           C   tau(  10) = (   0.3555646   1.0648892   1.0652961  )
+        11           C   tau(  11) = (   0.7125866   1.4167855   0.7064442  )
+        12           C   tau(  12) = (   1.0612418   1.7725504   1.0574213  )
+        13           C   tau(  13) = (   0.7085685   0.7055473   1.4143275  )
+        14           C   tau(  14) = (   1.0657289   1.0614178   1.7679511  )
+        15           C   tau(  15) = (   1.4088221   1.4171722   1.4167727  )
+        16           C   tau(  16) = (   1.7763436   1.7665467   1.7686358  )
+
+     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              =    -192.47466078 Ry
+     estimated scf accuracy    <       0.86152168 Ry
+
+     iteration #  2     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.35E-03,  avg # of iterations =  1.9
+
+     total cpu time spent up to now is        1.9 secs
+
+     total energy              =    -192.52513082 Ry
+     estimated scf accuracy    <       0.02999100 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.69E-05,  avg # of iterations =  3.4
+
+     total cpu time spent up to now is        2.8 secs
+
+     total energy              =    -192.53700541 Ry
+     estimated scf accuracy    <       0.00066239 Ry
+
+     iteration #  4     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.03E-06,  avg # of iterations =  5.5
+
+     total cpu time spent up to now is        4.1 secs
+
+     total energy              =    -192.53774177 Ry
+     estimated scf accuracy    <       0.00008474 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.32E-07,  avg # of iterations =  3.8
+
+     total cpu time spent up to now is        5.0 secs
+
+     total energy              =    -192.53776342 Ry
+     estimated scf accuracy    <       0.00000400 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  6.25E-09,  avg # of iterations =  5.3
+
+     total cpu time spent up to now is        6.1 secs
+
+     total energy              =    -192.53776620 Ry
+     estimated scf accuracy    <       0.00000087 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.36E-09,  avg # of iterations =  2.5
+
+     total cpu time spent up to now is        6.9 secs
+
+     total energy              =    -192.53776638 Ry
+     estimated scf accuracy    <       0.00000002 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.74E-11,  avg # of iterations =  5.6
+
+     total cpu time spent up to now is        8.1 secs
+
+     total energy              =    -192.53776639 Ry
+     estimated scf accuracy    <          9.4E-09 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.47E-11,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        8.9 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1341  -2.4187  -2.4033  -2.3619  -2.2670  -0.1220  -0.0537  -0.0126
+     0.0363   0.4801   0.5297   0.5853   0.5968   0.6494   0.6737   6.9784
+     7.0038   7.0548   7.0643   7.0781   7.1107  10.3964  10.4201  10.4621
+    10.5176  10.5814  10.6418  10.6774  10.7531  13.2268  13.3378  13.5612
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3680  -5.1207  -2.4432  -2.3865  -2.3328  -1.5917  -1.5296  -1.4811
+     1.2898   1.3462   1.4073   3.0878   3.1568   3.2112   3.9498   5.6079
+     5.6671   5.6940   7.6905   7.7293   7.7764   8.2445   8.3373   8.3675
+     9.3734   9.4230   9.4479   9.5987  10.9748  11.1544  12.2922  12.4869
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1134  -4.1172  -3.5339  -3.4854  -3.4097  -3.3631   1.0270   1.1190
+     1.1470   1.1833   2.7093   2.7870   2.8519   2.9058   5.4978   5.5274
+     5.5596   5.5923   6.1751   7.5740   7.6536   7.7099   7.7813   7.9943
+     8.0948  10.2742  10.3354  10.4092  10.5384  10.7268  10.9028  11.1545
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1072  -5.3998  -5.3143  -3.2160  -3.1468  -0.6990  -0.6177  -0.5799
+     1.6411   1.7158   2.3570   3.9578   4.6696   4.7712   5.4416   5.4700
+     6.0210   6.0520   6.0912   6.1474   7.4326   7.4933   7.5819   8.4294
+     8.4851   8.5977   8.7312   9.4970   9.6710   9.8879   9.9186  12.1139
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3678  -5.1225  -2.4354  -2.3894  -2.3102  -1.5815  -1.5390  -1.4645
+     1.2555   1.3168   1.3554   3.0306   3.0847   3.1407   4.0284   5.7320
+     5.7694   5.8225   7.6379   7.6695   7.7250   8.3727   8.4319   8.5219
+     9.2827   9.3156   9.3617   9.7355  10.9724  11.0653  12.2510  12.3515
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3680  -5.1210  -2.4209  -2.4049  -2.3258  -1.5694  -1.5428  -1.4832
+     1.2682   1.3349   1.3906   3.0644   3.1373   3.1670   3.9839   5.6581
+     5.7138   5.7504   7.6519   7.7279   7.7414   8.2971   8.3743   8.4403
+     9.3254   9.3886   9.4330   9.6452  10.9339  11.1489  12.2298  12.4729
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3679  -5.1207  -2.4308  -2.3787  -2.3577  -1.5725  -1.5207  -1.4987
+     1.2954   1.3241   1.4075   3.1091   3.1301   3.2010   3.9572   5.6283
+     5.6620   5.7106   7.6807   7.7341   7.7573   8.2820   8.3272   8.3920
+     9.3663   9.4189   9.4567   9.5880  10.9529  11.1395  12.2892  12.5017
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1132  -4.1181  -3.5360  -3.4609  -3.4461  -3.3494   1.0654   1.0993
+     1.1442   1.1709   2.7198   2.7948   2.8287   2.9139   5.4923   5.5155
+     5.5690   5.5887   6.1694   7.5777   7.6381   7.6916   7.7962   8.0374
+     8.0710  10.2907  10.3789  10.4436  10.4606  10.7573  10.8221  11.2024
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1135  -4.1167  -3.5221  -3.4737  -3.4297  -3.3680   1.0329   1.1004
+     1.1383   1.2079   2.7251   2.8079   2.8272   2.8933   5.4852   5.5170
+     5.5699   5.6027   6.1697   7.5906   7.6635   7.6761   7.7804   8.0293
+     8.0675  10.2946  10.3629  10.4165  10.4963  10.7657  10.8283  11.1867
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1083  -5.3986  -5.3143  -3.2146  -3.1384  -0.7389  -0.6140  -0.5121
+     1.5576   1.6085   2.4575   3.9872   4.5450   4.6398   5.5260   5.6470
+     5.9948   6.0740   6.0975   6.2361   7.3728   7.4073   7.7519   8.5119
+     8.5523   8.6351   8.7098   9.4203   9.4980   9.9344  10.0490  11.8833
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1076  -5.3803  -5.3345  -3.1865  -3.1697  -0.7260  -0.5932  -0.5499
+     1.5761   1.6347   2.4318   3.9779   4.6185   4.6337   5.5345   5.5715
+     6.0297   6.0472   6.0934   6.2022   7.3803   7.4373   7.7031   8.4985
+     8.5609   8.6503   8.6572   9.4620   9.5447   9.8833  10.0401  11.9513
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1082  -5.3799  -5.3337  -3.1898  -3.1711  -0.7454  -0.5961  -0.5421
+     1.5931   1.7137   2.3786   3.9634   4.6821   4.6952   5.4617   5.5260
+     5.9758   6.0115   6.1320   6.2075   7.3821   7.4682   7.6574   8.4546
+     8.5159   8.6051   8.7064   9.5118   9.5787   9.8962   9.9800  12.0550
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1073  -5.4074  -5.3067  -3.2165  -3.1389  -0.7405  -0.6129  -0.5233
+     1.5807   1.6478   2.4248   3.9810   4.5876   4.6772   5.4836   5.6114
+     5.9893   6.0343   6.0943   6.2433   7.3895   7.4290   7.6963   8.4931
+     8.5449   8.6512   8.6790   9.4404   9.5645   9.8641  10.0583  11.9580
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1079  -5.4062  -5.3063  -3.1947  -3.1670  -0.7128  -0.6257  -0.5455
+     1.5794   1.7151   2.3880   3.9673   4.6653   4.6895   5.4566   5.5317
+     6.0223   6.0632   6.0877   6.1816   7.3778   7.4976   7.6337   8.4803
+     8.5155   8.6117   8.6905   9.4485   9.6134   9.9126   9.9785  12.0431
+
+     highest occupied level (ev):    13.5612
+
+!    total energy              =    -192.53776639 Ry
+     estimated scf accuracy    <          5.0E-11 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.98985416 Ry
+     hartree contribution      =      15.45832233 Ry
+     xc contribution           =     -69.42410100 Ry
+     ewald contribution        =    -204.56184189 Ry
+
+     convergence has been achieved in   9 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =     0.01013591    0.02135860    0.01292710
+     atom    2 type  1   force =    -0.00973987   -0.01138860   -0.03626876
+     atom    3 type  1   force =     0.00145129    0.01865915    0.03338052
+     atom    4 type  1   force =     0.01428293   -0.00161159   -0.03861246
+     atom    5 type  1   force =     0.02689134    0.01085794    0.00295502
+     atom    6 type  1   force =    -0.01649812   -0.04237699    0.01414984
+     atom    7 type  1   force =     0.03129394   -0.00514114   -0.01161331
+     atom    8 type  1   force =    -0.03726963    0.00094633    0.01196180
+     atom    9 type  1   force =     0.00530229    0.00023083   -0.00504273
+     atom   10 type  1   force =    -0.00284219   -0.00537541   -0.00491826
+     atom   11 type  1   force =    -0.01971786   -0.00499598    0.01110912
+     atom   12 type  1   force =     0.00648991   -0.01152771    0.01730240
+     atom   13 type  1   force =     0.00853853    0.01726949    0.00391269
+     atom   14 type  1   force =    -0.02130168    0.00582465    0.00272953
+     atom   15 type  1   force =     0.04175722   -0.00352050   -0.01107516
+     atom   16 type  1   force =    -0.03877403    0.01079094   -0.00289733
+     The non-local contrib.  to forces
+     atom    1 type  1   force =     0.01378770    0.01497180    0.00501137
+     atom    2 type  1   force =    -0.00274787   -0.00503934   -0.02682410
+     atom    3 type  1   force =     0.00474068    0.01973961    0.02564979
+     atom    4 type  1   force =     0.01592105    0.00638036   -0.02501479
+     atom    5 type  1   force =     0.01491785    0.00740858    0.00333306
+     atom    6 type  1   force =    -0.01457603   -0.03194654    0.01422660
+     atom    7 type  1   force =     0.01416478   -0.00816703   -0.00646392
+     atom    8 type  1   force =    -0.02657059   -0.00409358    0.00464057
+     atom    9 type  1   force =    -0.00261562   -0.00719486   -0.00629638
+     atom   10 type  1   force =    -0.00357969   -0.00963749   -0.00954581
+     atom   11 type  1   force =    -0.01598126   -0.00284205    0.00710446
+     atom   12 type  1   force =     0.00182988   -0.01113976    0.01720059
+     atom   13 type  1   force =     0.00684841    0.01601458    0.00393202
+     atom   14 type  1   force =    -0.01321890    0.00837337    0.00336107
+     atom   15 type  1   force =     0.03305280   -0.00424446   -0.00833494
+     atom   16 type  1   force =    -0.02595874    0.01169494   -0.00214228
+     The ionic contribution  to forces
+     atom    1 type  1   force =    -0.03695815    0.03894273    0.01868651
+     atom    2 type  1   force =    -0.04223848    0.00326249   -0.12328587
+     atom    3 type  1   force =    -0.01718703    0.00554754    0.11449423
+     atom    4 type  1   force =    -0.01249803   -0.08660278   -0.18049811
+     atom    5 type  1   force =     0.14436924    0.01177731    0.00492851
+     atom    6 type  1   force =     0.00841336   -0.18073338    0.00988206
+     atom    7 type  1   force =     0.17697074   -0.04322050   -0.13138076
+     atom    8 type  1   force =    -0.07876001    0.06390728    0.11270882
+     atom    9 type  1   force =     0.05069948    0.06987257    0.01039286
+     atom   10 type  1   force =     0.01331658    0.06210606    0.01711341
+     atom   11 type  1   force =    -0.10599246   -0.03754276    0.07062109
+     atom   12 type  1   force =     0.07683678   -0.01754078    0.05333319
+     atom   13 type  1   force =    -0.04773117    0.04318386    0.02989117
+     atom   14 type  1   force =    -0.04765307    0.00577856    0.02107574
+     atom   15 type  1   force =     0.08487743    0.04229831   -0.02962391
+     atom   16 type  1   force =    -0.16646521    0.01896350    0.00166107
+     The local contribution  to forces
+     atom    1 type  1   force =     0.03346232   -0.03155436   -0.01023720
+     atom    2 type  1   force =     0.03476604   -0.00966011    0.11206019
+     atom    3 type  1   force =     0.01410626   -0.00586085   -0.10495553
+     atom    4 type  1   force =     0.01119822    0.07827764    0.16491668
+     atom    5 type  1   force =    -0.13064664   -0.00792068   -0.00511378
+     atom    6 type  1   force =    -0.01114519    0.16792964   -0.00935521
+     atom    7 type  1   force =    -0.15796150    0.04583471    0.12511929
+     atom    8 type  1   force =     0.06624726   -0.05865977   -0.10453920
+     atom    9 type  1   force =    -0.04270646   -0.06240258   -0.00922038
+     atom   10 type  1   force =    -0.01222952   -0.05795994   -0.01309118
+     atom   11 type  1   force =     0.10116273    0.03504801   -0.06560311
+     atom   12 type  1   force =    -0.07164924    0.01651413   -0.05262691
+     atom   13 type  1   force =     0.04959451   -0.04089126   -0.02961820
+     atom   14 type  1   force =     0.03848189   -0.00830095   -0.02131874
+     atom   15 type  1   force =    -0.07433631   -0.04146133    0.02598371
+     atom   16 type  1   force =     0.15165979   -0.01919418   -0.00224662
+     The core correction contribution to forces
+     atom    1 type  1   force =    -0.00015681   -0.00100140   -0.00053240
+     atom    2 type  1   force =     0.00047997    0.00004809    0.00178162
+     atom    3 type  1   force =    -0.00020854   -0.00076638   -0.00180661
+     atom    4 type  1   force =    -0.00033821    0.00033437    0.00198303
+     atom    5 type  1   force =    -0.00174996   -0.00040588   -0.00019199
+     atom    6 type  1   force =     0.00080827    0.00237318   -0.00060269
+     atom    7 type  1   force =    -0.00188098    0.00041206    0.00111205
+     atom    8 type  1   force =     0.00181283   -0.00020554   -0.00084766
+     atom    9 type  1   force =    -0.00007394   -0.00004549    0.00008136
+     atom   10 type  1   force =    -0.00034943    0.00011497    0.00060526
+     atom   11 type  1   force =     0.00109337    0.00033993   -0.00101432
+     atom   12 type  1   force =    -0.00052590    0.00063806   -0.00060435
+     atom   13 type  1   force =    -0.00017330   -0.00103894   -0.00029332
+     atom   14 type  1   force =     0.00108882   -0.00002599   -0.00038960
+     atom   15 type  1   force =    -0.00183533   -0.00011291    0.00089926
+     atom   16 type  1   force =     0.00199030   -0.00067414   -0.00017157
+     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 =     0.00000083   -0.00000017   -0.00000122
+     atom    2 type  1   force =     0.00000044    0.00000026   -0.00000064
+     atom    3 type  1   force =    -0.00000009   -0.00000077   -0.00000139
+     atom    4 type  1   force =    -0.00000012   -0.00000118    0.00000070
+     atom    5 type  1   force =     0.00000083   -0.00000139   -0.00000082
+     atom    6 type  1   force =     0.00000144    0.00000011   -0.00000096
+     atom    7 type  1   force =     0.00000088   -0.00000039   -0.00000000
+     atom    8 type  1   force =     0.00000088   -0.00000208   -0.00000076
+     atom    9 type  1   force =    -0.00000118    0.00000118   -0.00000023
+     atom   10 type  1   force =    -0.00000015    0.00000099    0.00000002
+     atom   11 type  1   force =    -0.00000026    0.00000088    0.00000096
+     atom   12 type  1   force =    -0.00000163    0.00000064   -0.00000016
+     atom   13 type  1   force =     0.00000007    0.00000126    0.00000100
+     atom   14 type  1   force =    -0.00000044   -0.00000035    0.00000102
+     atom   15 type  1   force =    -0.00000139   -0.00000010    0.00000069
+     atom   16 type  1   force =    -0.00000018    0.00000082    0.00000205
+
+     Total force =     0.129362     Total SCF correction =     0.000006
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.39s CPU      0.47s WALL (       1 calls)
+     electrons    :      7.35s CPU      8.40s WALL (       1 calls)
+     forces       :      0.12s CPU      0.12s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.36s CPU      0.44s WALL (       1 calls)
+     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
+     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      6.66s CPU      7.55s WALL (       9 calls)
+     sum_band     :      0.64s CPU      0.77s WALL (       9 calls)
+     v_of_rho     :      0.05s CPU      0.05s WALL (      10 calls)
+     mix_rho      :      0.01s CPU      0.01s WALL (       9 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.12s CPU      0.14s WALL (     280 calls)
+     init_us_2:cp :      0.12s CPU      0.14s WALL (     280 calls)
+     cegterg      :      6.37s CPU      7.25s WALL (     126 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.57s CPU      0.57s WALL (     574 calls)
+     h_psi        :      5.03s CPU      5.96s WALL (     588 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     448 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.56s CPU      0.61s WALL (     588 calls)
+     vloc_psi     :      3.76s CPU      4.62s WALL (     588 calls)
+     add_vuspsi   :      0.67s CPU      0.68s WALL (     588 calls)
+
+     General routines
+     calbec       :      0.62s CPU      0.67s WALL (     644 calls)
+     fft          :      0.03s CPU      0.03s WALL (     110 calls)
+     ffts         :      0.00s CPU      0.00s WALL (       9 calls)
+     fftw         :      4.00s CPU      4.93s WALL (   32306 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :      7.89s CPU      9.07s WALL
+
+ 
+   This run was terminated on:  13: 6:27   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-19/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-19/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:42:30 
+
+     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
+     13824 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:  11:42:30   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-21/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-21/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-21/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-21/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-21/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-21/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+1.928168278450703710e-02 9.130201121438014100e-01 1.763208229806500826e+00 2.632326745248858124e+00 1.808719305311103032e+00 2.618563776395140597e+00 3.519482913039458705e+00 4.471513723987958322e+00 -1.080761726637293428e-04 9.180708681310237873e-01 1.789751483091816198e+00 2.654790470860148854e+00 1.837430594628351122e+00 2.692427481714306570e+00 3.568788908808897986e+00 4.470554558698035308e+00
+3.987457587734169473e-02 8.890579286031944362e-01 1.837528211807703427e+00 2.679093130732149053e+00 -1.957871936595066004e-02 8.781808098614076741e-01 1.806312438529277697e+00 2.646240714008701644e+00 1.748749058202164752e+00 2.668621073076475003e+00 3.505747951702569587e+00 4.428701396864599182e+00 1.802725284681949036e+00 2.717230661356630161e+00 3.547591894396223466e+00 4.485605793728283608e+00
+5.895635085898383657e-03 9.349535158674370239e-01 -1.204738518757864692e-03 8.713184497177689503e-01 1.770114495871318416e+00 2.602533618533319437e+00 1.807074003601378598e+00 2.673818657602313298e+00 1.828601947879908485e+00 2.676056573457782140e+00 1.776084677386973842e+00 2.666816989504379176e+00 3.549864628031163871e+00 4.486489007611357493e+00 3.587946697109809069e+00 4.477805151182062460e+00

1_data_prepare/data/disp-21/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-21/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 1196 blocks
+ 10%|████                                    | 120/1196 [00:13<02:01,  8.88it/s]
+ 20%|████████                                | 240/1196 [00:34<02:20,  6.79it/s]
+ 30%|████████████                            | 360/1196 [00:49<01:57,  7.12it/s]
+ 40%|████████████████                        | 480/1196 [01:06<01:39,  7.20it/s]
+ 50%|████████████████████                    | 600/1196 [01:23<01:23,  7.13it/s]
+ 60%|████████████████████████                | 720/1196 [01:36<01:02,  7.66it/s]
+ 70%|████████████████████████████            | 840/1196 [01:55<00:49,  7.21it/s]
+ 80%|████████████████████████████████        | 960/1196 [02:11<00:32,  7.30it/s]
+ 90%|████████████████████████████████████    | 1080/1196 [02:26<00:15,  7.54it/s]
+100%|████████████████████████████████████████| 1196/1196 [02:37<00:00,  7.57it/s]
+Done, elapsed time: 157.9s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:41
+

1_data_prepare/data/disp-21/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: 6:52">This run was terminated on:  13: 6:52   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">3.643709964684048E-02   7.535202766563648E-02   1.114113563152784E-02</atom>
+        <atom name="C" index="2">1.725357956437499E+00   1.680075992244699E+00   1.766806082413031E+00</atom>
+        <atom name="C" index="3">1.007263372679395E+01   1.021307813821769E+01   1.347902952460831E+01</atom>
+        <atom name="C" index="4">4.974376613888897E+00   5.062752274199335E+00   1.646553235592430E+00</atom>
+        <atom name="C" index="5">3.417984119816526E+00  -3.699841743418188E-02   3.345031602957626E+00</atom>
+        <atom name="C" index="6">4.948368372120589E+00   1.659521216819006E+00   4.918075764058647E+00</atom>
+        <atom name="C" index="7">6.650858799046973E+00   3.413435800785135E+00   3.414874950195992E+00</atom>
+        <atom name="C" index="8">8.449936292079164E+00   5.000670204124329E+00   5.052784964542584E+00</atom>
+        <atom name="C" index="9">-2.042343667203969E-04   3.304656777272036E+00   3.455556868866427E+00</atom>
+        <atom name="C" index="10">1.734902501965764E+00   5.042962953289343E+00   5.057014012594992E+00</atom>
+        <atom name="C" index="11">3.382140130678658E+00   6.624903483814848E+00   3.356313610924818E+00</atom>
+        <atom name="C" index="12">5.016826902988951E+00   8.369032719142032E+00   5.039553729435681E+00</atom>
+        <atom name="C" index="13">3.472240593254750E+00   3.406657062453816E+00   6.708271919518189E+00</atom>
+        <atom name="C" index="14">5.087950545579113E+00   5.134821762074387E+00   8.478235476736632E+00</atom>
+        <atom name="C" index="15">6.744033627256536E+00   6.703977075398380E+00   6.780236600261273E+00</atom>
+        <atom name="C" index="16">8.448123732374839E+00   8.476566444389885E+00   8.461825366396713E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>13</n_scf_steps>
+        <scf_error>1.338090888429199E-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>
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+        <atom name="C" index="6">4.948368372120589E+00   1.659521216819006E+00   4.918075764058647E+00</atom>
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+        <atom name="C" index="16">8.448123732374839E+00   8.476566444389885E+00   8.461825366396713E+00</atom>
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+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
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+      <wall>8.840003013610840E-01</wall>
+    </partial>
+    <partial label="calbec" calls="882">
+      <cpu>8.685379999999832E-01</cpu>
+      <wall>9.411180019378662E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="826">
+      <cpu>9.385299999999948E-01</cpu>
+      <wall>9.531805515289307E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.108600000000006E-02</cpu>
+      <wall>3.126192092895508E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.827499999999999E-02</cpu>
+      <wall>1.994895935058594E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="812">
+      <cpu>8.105760000000206E-01</cpu>
+      <wall>8.213798999786377E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.353999999999973E-03</cpu>
+      <wall>9.884595870971680E-03</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>1.073198900000000E+01</cpu>
+      <wall>1.225009202957153E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="13">
+      <cpu>9.711040000000002E+00</cpu>
+      <wall>1.102954816818237E+01</wall>
+    </partial>
+    <partial label="cegterg" calls="182">
+      <cpu>9.279634000000001E+00</cpu>
+      <wall>1.058938622474670E+01</wall>
+    </partial>
+    <partial label="cegterg:init" calls="182">
+      <cpu>1.545559999999977E-01</cpu>
+      <wall>1.586172580718994E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="630">
+      <cpu>1.851490000000062E-01</cpu>
+      <wall>1.894607543945312E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="630">
+      <cpu>2.194400000000840E-02</cpu>
+      <wall>2.255606651306152E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="630">
+      <cpu>5.744869999999924E-01</cpu>
+      <wall>5.873820781707764E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="798">
+      <cpu>7.975040000000035E-01</cpu>
+      <wall>8.056170940399170E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="487">
+      <cpu>4.024749999999901E-01</cpu>
+      <wall>4.078247547149658E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="13">
+      <cpu>9.344970000000004E-01</cpu>
+      <wall>1.121073246002197E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="13">
+      <cpu>7.900000000127250E-05</cpu>
+      <wall>7.963180541992188E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="13">
+      <cpu>9.282440000000030E-01</cpu>
+      <wall>1.113286733627319E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="182">
+      <cpu>1.246600000000875E-02</cpu>
+      <wall>1.449799537658691E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="182">
+      <cpu>7.375699999999874E-02</cpu>
+      <wall>8.087444305419922E-02</wall>
+    </partial>
+    <partial label="ffts" calls="13">
+      <cpu>2.695000000004555E-03</cpu>
+      <wall>3.437280654907227E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="13">
+      <cpu>2.265000000001294E-03</cpu>
+      <wall>2.904891967773438E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="13">
+      <cpu>1.849299999999943E-02</cpu>
+      <wall>1.989960670471191E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.143659999999986E-01</cpu>
+      <wall>1.183669567108154E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.143590000000003E-01</cpu>
+      <wall>1.183609962463379E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>9.878300000000095E-02</cpu>
+      <wall>1.007840633392334E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>9.370000000004097E-04</cpu>
+      <wall>1.821041107177734E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>9.107000000000198E-03</cpu>
+      <wall>1.022505760192871E-02</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.440000000000666E-03</cpu>
+      <wall>4.440069198608398E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 6:52"></closed>
+</qes:espresso>

1_data_prepare/data/disp-21/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: 6:52">This run was terminated on:  13: 6:52   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">3.643709964684048E-02   7.535202766563648E-02   1.114113563152784E-02</atom>
+        <atom name="C" index="2">1.725357956437499E+00   1.680075992244699E+00   1.766806082413031E+00</atom>
+        <atom name="C" index="3">1.007263372679395E+01   1.021307813821769E+01   1.347902952460831E+01</atom>
+        <atom name="C" index="4">4.974376613888897E+00   5.062752274199335E+00   1.646553235592430E+00</atom>
+        <atom name="C" index="5">3.417984119816526E+00  -3.699841743418188E-02   3.345031602957626E+00</atom>
+        <atom name="C" index="6">4.948368372120589E+00   1.659521216819006E+00   4.918075764058647E+00</atom>
+        <atom name="C" index="7">6.650858799046973E+00   3.413435800785135E+00   3.414874950195992E+00</atom>
+        <atom name="C" index="8">8.449936292079164E+00   5.000670204124329E+00   5.052784964542584E+00</atom>
+        <atom name="C" index="9">-2.042343667203969E-04   3.304656777272036E+00   3.455556868866427E+00</atom>
+        <atom name="C" index="10">1.734902501965764E+00   5.042962953289343E+00   5.057014012594992E+00</atom>
+        <atom name="C" index="11">3.382140130678658E+00   6.624903483814848E+00   3.356313610924818E+00</atom>
+        <atom name="C" index="12">5.016826902988951E+00   8.369032719142032E+00   5.039553729435681E+00</atom>
+        <atom name="C" index="13">3.472240593254750E+00   3.406657062453816E+00   6.708271919518189E+00</atom>
+        <atom name="C" index="14">5.087950545579113E+00   5.134821762074387E+00   8.478235476736632E+00</atom>
+        <atom name="C" index="15">6.744033627256536E+00   6.703977075398380E+00   6.780236600261273E+00</atom>
+        <atom name="C" index="16">8.448123732374839E+00   8.476566444389885E+00   8.461825366396713E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>13</n_scf_steps>
+        <scf_error>1.338090888429199E-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">3.643709964684048E-02   7.535202766563648E-02   1.114113563152784E-02</atom>
+        <atom name="C" index="2">1.725357956437499E+00   1.680075992244699E+00   1.766806082413031E+00</atom>
+        <atom name="C" index="3">1.007263372679395E+01   1.021307813821769E+01   1.347902952460831E+01</atom>
+        <atom name="C" index="4">4.974376613888897E+00   5.062752274199335E+00   1.646553235592430E+00</atom>
+        <atom name="C" index="5">3.417984119816526E+00  -3.699841743418188E-02   3.345031602957626E+00</atom>
+        <atom name="C" index="6">4.948368372120589E+00   1.659521216819006E+00   4.918075764058647E+00</atom>
+        <atom name="C" index="7">6.650858799046973E+00   3.413435800785135E+00   3.414874950195992E+00</atom>
+        <atom name="C" index="8">8.449936292079164E+00   5.000670204124329E+00   5.052784964542584E+00</atom>
+        <atom name="C" index="9">-2.042343667203969E-04   3.304656777272036E+00   3.455556868866427E+00</atom>
+        <atom name="C" index="10">1.734902501965764E+00   5.042962953289343E+00   5.057014012594992E+00</atom>
+        <atom name="C" index="11">3.382140130678658E+00   6.624903483814848E+00   3.356313610924818E+00</atom>
+        <atom name="C" index="12">5.016826902988951E+00   8.369032719142032E+00   5.039553729435681E+00</atom>
+        <atom name="C" index="13">3.472240593254750E+00   3.406657062453816E+00   6.708271919518189E+00</atom>
+        <atom name="C" index="14">5.087950545579113E+00   5.134821762074387E+00   8.478235476736632E+00</atom>
+        <atom name="C" index="15">6.744033627256536E+00   6.703977075398380E+00   6.780236600261273E+00</atom>
+        <atom name="C" index="16">8.448123732374839E+00   8.476566444389885E+00   8.461825366396713E+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
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
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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>-9.623780095878631E+01</etot>
+      <eband>1.028879015083867E+01</eband>
+      <ehart>7.788401194178200E+00</ehart>
+      <vtxc>-3.815837745412513E+01</vtxc>
+      <etxc>-3.471526987571195E+01</etxc>
+      <ewald>-1.021812975074569E+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>5.003544016428811E-01</fermi_energy>
+      <highestOccupiedLevel>5.003544016428811E-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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+      </ks_energies>
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+        </k_point>
+        <npw>4813</npw>
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+        </eigenvalues>
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+      </ks_energies>
+      <ks_energies>
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+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
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+   3.572664577126947E-01   3.655437543123505E-01
+   3.717117281044213E-01   4.437321275370638E-01
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+        </occupations>
+      </ks_energies>
+      <ks_energies>
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+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
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+        </eigenvalues>
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+   1.000000000000000E+00   1.000000000000000E+00
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+      </ks_energies>
+      <ks_energies>
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+        </k_point>
+        <npw>4826</npw>
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+        </eigenvalues>
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+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+  -1.471931982414687E-02  -2.644155522048201E-02  -1.263662698151790E-02
+  -2.548577641712183E-02   1.144723083613452E-02  -3.452459248317866E-02
+   1.263591438179918E-02  -6.546522168282272E-02   7.748406223243802E-04
+   4.606402325004307E-02   1.254328498637800E-02   3.498840277774552E-03
+  -3.619553401764743E-02   3.952072048496244E-03   4.690543134056500E-03
+   6.183246960451665E-02   2.384710831324401E-02   7.069328129611158E-02
+   3.012679821853961E-02  -2.252899601817783E-02  -3.996870839204018E-02
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+   1.288116236461349E-02   6.320287651778012E-03   2.043961660615693E-02
+  -4.330696535046009E-02  -1.184622956006716E-02   2.076656857759120E-02
+   1.678151934238273E-02  -5.584161910323238E-02  -2.334526360259977E-02
+   1.370893958522412E-02   3.375494872867428E-02  -7.699261586104314E-03
+  -6.907229779149762E-03  -1.564034527004406E-02  -1.470187235405235E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.126918400000000E+01</cpu>
+      <wall>1.288244390487671E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>4.022420000000000E-01</cpu>
+      <wall>4.820477962493896E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.103500000000000E-02</cpu>
+      <wall>1.398801803588867E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.143999999999999E-03</cpu>
+      <wall>1.276016235351562E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.182999999999998E-03</cpu>
+      <wall>3.361940383911133E-03</wall>
+    </partial>
+    <partial label="fft" calls="150">
+      <cpu>3.660199999999847E-02</cpu>
+      <wall>4.933524131774902E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="45497">
+      <cpu>3.008766000000037E+00</cpu>
+      <wall>3.759693145751953E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>7.903000000000000E-03</cpu>
+      <wall>1.002192497253418E-02</wall>
+    </partial>
+    <partial label="v_of_rho" calls="14">
+      <cpu>6.547099999999872E-02</cpu>
+      <wall>7.714796066284180E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="15">
+      <cpu>6.584099999999893E-02</cpu>
+      <wall>7.850909233093262E-02</wall>
+    </partial>
+    <partial label="v_h" calls="14">
+      <cpu>4.596999999998630E-03</cpu>
+      <wall>4.726409912109375E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.786430000000000E-01</cpu>
+      <wall>4.505560398101807E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="392">
+      <cpu>1.759599999999981E-01</cpu>
+      <wall>1.911613941192627E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="392">
+      <cpu>1.736879999999967E-01</cpu>
+      <wall>1.890153884887695E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>3.451999999999955E-03</cpu>
+      <wall>6.113052368164062E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>3.406000000000020E-03</cpu>
+      <wall>6.043672561645508E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.602140000000001E-01</cpu>
+      <wall>4.222481250762939E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.601440000000000E-01</cpu>
+      <wall>4.221751689910889E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.599560000000000E-01</cpu>
+      <wall>4.219634532928467E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>3.010289999999998E-01</cpu>
+      <wall>3.605670928955078E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="826">
+      <cpu>7.222018000000012E+00</cpu>
+      <wall>8.553141593933105E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="826">
+      <cpu>7.217584999999999E+00</cpu>
+      <wall>8.548914432525635E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="826">
+      <cpu>7.173755000000007E+00</cpu>
+      <wall>8.501355648040771E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="826">
+      <cpu>5.411956999999990E+00</cpu>
+      <wall>6.654939174652100E+00</wall>
+    </partial>
+    <partial label="fftw" calls="45334">
+      <cpu>5.765418999999886E+00</cpu>
+      <wall>7.092758893966675E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="826">
+      <cpu>8.134980000000329E-01</cpu>
+      <wall>8.840003013610840E-01</wall>
+    </partial>
+    <partial label="calbec" calls="882">
+      <cpu>8.685379999999832E-01</cpu>
+      <wall>9.411180019378662E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="826">
+      <cpu>9.385299999999948E-01</cpu>
+      <wall>9.531805515289307E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.108600000000006E-02</cpu>
+      <wall>3.126192092895508E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.827499999999999E-02</cpu>
+      <wall>1.994895935058594E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="812">
+      <cpu>8.105760000000206E-01</cpu>
+      <wall>8.213798999786377E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.353999999999973E-03</cpu>
+      <wall>9.884595870971680E-03</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>1.073198900000000E+01</cpu>
+      <wall>1.225009202957153E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="13">
+      <cpu>9.711040000000002E+00</cpu>
+      <wall>1.102954816818237E+01</wall>
+    </partial>
+    <partial label="cegterg" calls="182">
+      <cpu>9.279634000000001E+00</cpu>
+      <wall>1.058938622474670E+01</wall>
+    </partial>
+    <partial label="cegterg:init" calls="182">
+      <cpu>1.545559999999977E-01</cpu>
+      <wall>1.586172580718994E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="630">
+      <cpu>1.851490000000062E-01</cpu>
+      <wall>1.894607543945312E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="630">
+      <cpu>2.194400000000840E-02</cpu>
+      <wall>2.255606651306152E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="630">
+      <cpu>5.744869999999924E-01</cpu>
+      <wall>5.873820781707764E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="798">
+      <cpu>7.975040000000035E-01</cpu>
+      <wall>8.056170940399170E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="487">
+      <cpu>4.024749999999901E-01</cpu>
+      <wall>4.078247547149658E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="13">
+      <cpu>9.344970000000004E-01</cpu>
+      <wall>1.121073246002197E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="13">
+      <cpu>7.900000000127250E-05</cpu>
+      <wall>7.963180541992188E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="13">
+      <cpu>9.282440000000030E-01</cpu>
+      <wall>1.113286733627319E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="182">
+      <cpu>1.246600000000875E-02</cpu>
+      <wall>1.449799537658691E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="182">
+      <cpu>7.375699999999874E-02</cpu>
+      <wall>8.087444305419922E-02</wall>
+    </partial>
+    <partial label="ffts" calls="13">
+      <cpu>2.695000000004555E-03</cpu>
+      <wall>3.437280654907227E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="13">
+      <cpu>2.265000000001294E-03</cpu>
+      <wall>2.904891967773438E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="13">
+      <cpu>1.849299999999943E-02</cpu>
+      <wall>1.989960670471191E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.143659999999986E-01</cpu>
+      <wall>1.183669567108154E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.143590000000003E-01</cpu>
+      <wall>1.183609962463379E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>9.878300000000095E-02</cpu>
+      <wall>1.007840633392334E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>9.370000000004097E-04</cpu>
+      <wall>1.821041107177734E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>9.107000000000198E-03</cpu>
+      <wall>1.022505760192871E-02</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.440000000000666E-03</cpu>
+      <wall>4.440069198608398E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 6:52"></closed>
+</qes:espresso>

1_data_prepare/data/disp-21/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     0.003712998065  -0.002060170734   0.007465744829
+  C     0.127697131050   0.134414872445   0.121548153271
+  C     1.010248842659   0.989413411751   0.504897838862
+  C     0.128691454414   0.115580609022   0.622385958664
+  C    -0.008155807239   0.504403213184   0.002666959642
+  C     0.120850946531   0.608763188653   0.125344963316
+  C     0.013162815973   0.493446100416   0.493232597452
+  C     0.118943881156   0.630654845874   0.622923434713
+  C     0.501466089788   0.011178134785  -0.011208433684
+  C     0.620494362383   0.129731759056   0.127647234137
+  C     0.489498338693   0.008422793498   0.493329795299
+  C     0.622473776052   0.125162049912   0.619102170038
+  C     0.492733294132   0.502462845567   0.012656469209
+  C     0.632365039269   0.625411526609   0.129404140181
+  C     0.499964912389   0.505907445169   0.494594071819
+  C     0.629780822693   0.625561244605   0.627748136265
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-21/scf/pw.out

@@ -0,0 +1,538 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 6:39 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     8 processors
+
+     MPI processes distributed on     1 nodes
+     10183 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) = (   0.0076446   0.0158091   0.0023375  )
+         2           C   tau(   2) = (   0.3619864   0.3524861   0.3706823  )
+         3           C   tau(   3) = (   2.1132752   2.1427410   2.8279495  )
+         4           C   tau(   4) = (   1.0436423   1.0621839   0.3454529  )
+         5           C   tau(   5) = (   0.7171055  -0.0077624   0.7017998  )
+         6           C   tau(   6) = (   1.0381857   0.3481736   1.0318302  )
+         7           C   tau(   7) = (   1.3953744   0.7161513   0.7164532  )
+         8           C   tau(   8) = (   1.7728274   1.0491588   1.0600927  )
+         9           C   tau(   9) = (  -0.0000428   0.6933290   0.7249884  )
+        10           C   tau(  10) = (   0.3639889   1.0580320   1.0609800  )
+        11           C   tau(  11) = (   0.7095853   1.3899289   0.7041668  )
+        12           C   tau(  12) = (   1.0525486   1.7558535   1.0573167  )
+        13           C   tau(  13) = (   0.7284887   0.7147291   1.4074199  )
+        14           C   tau(  14) = (   1.0674706   1.0773043   1.7787647  )
+        15           C   tau(  15) = (   1.4149228   1.4065188   1.4225183  )
+        16           C   tau(  16) = (   1.7724471   1.7784145   1.7753218  )
+
+     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              =    -192.40879017 Ry
+     estimated scf accuracy    <       0.86940334 Ry
+
+     iteration #  2     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.36E-03,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        2.0 secs
+
+     total energy              =    -192.46270311 Ry
+     estimated scf accuracy    <       0.03031579 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.74E-05,  avg # of iterations =  3.3
+
+     total cpu time spent up to now is        2.9 secs
+
+     total energy              =    -192.47471820 Ry
+     estimated scf accuracy    <       0.00082715 Ry
+
+     iteration #  4     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.29E-06,  avg # of iterations =  5.3
+
+     total cpu time spent up to now is        4.1 secs
+
+     total energy              =    -192.47552481 Ry
+     estimated scf accuracy    <       0.00018119 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.83E-07,  avg # of iterations =  3.0
+
+     total cpu time spent up to now is        5.1 secs
+
+     total energy              =    -192.47559521 Ry
+     estimated scf accuracy    <       0.00002580 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.03E-08,  avg # of iterations =  3.1
+
+     total cpu time spent up to now is        6.0 secs
+
+     total energy              =    -192.47560075 Ry
+     estimated scf accuracy    <       0.00000175 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.73E-09,  avg # of iterations =  5.0
+
+     total cpu time spent up to now is        7.1 secs
+
+     total energy              =    -192.47560187 Ry
+     estimated scf accuracy    <       0.00000014 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.26E-10,  avg # of iterations =  4.4
+
+     total cpu time spent up to now is        8.1 secs
+
+     total energy              =    -192.47560188 Ry
+     estimated scf accuracy    <       0.00000012 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.81E-10,  avg # of iterations =  3.0
+
+     total cpu time spent up to now is        9.0 secs
+
+     total energy              =    -192.47560192 Ry
+     estimated scf accuracy    <       0.00000001 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.73E-11,  avg # of iterations =  2.9
+
+     total cpu time spent up to now is        9.8 secs
+
+     total energy              =    -192.47560192 Ry
+     estimated scf accuracy    <          6.2E-09 Ry
+
+     iteration # 11     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  9.62E-12,  avg # of iterations =  2.1
+
+     total cpu time spent up to now is       10.5 secs
+
+     total energy              =    -192.47560192 Ry
+     estimated scf accuracy    <          3.0E-10 Ry
+
+     iteration # 12     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.63E-13,  avg # of iterations =  6.0
+
+     total cpu time spent up to now is       11.9 secs
+
+     total energy              =    -192.47560192 Ry
+     estimated scf accuracy    <          5.6E-10 Ry
+
+     iteration # 13     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.63E-13,  avg # of iterations =  3.0
+
+     total cpu time spent up to now is       12.8 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1706  -2.7670  -2.4717  -2.3101  -2.1404  -0.2490  -0.1879  -0.0506
+     0.0400   0.3732   0.4961   0.5552   0.7076   0.8045   0.9282   6.8262
+     6.8819   7.0400   7.0700   7.1525   7.2105   9.9609  10.1489  10.3549
+    10.5904  10.7168  10.7606  10.9215  11.0382  13.2362  13.4030  13.6153
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.4119  -5.1745  -2.6222  -2.3887  -2.2954  -1.7411  -1.4755  -1.3493
+     1.1736   1.2525   1.4813   2.9586   3.1215   3.2965   4.0142   5.5642
+     5.6558   5.8541   7.5699   7.6189   7.8540   8.1428   8.2988   8.6125
+     9.2091   9.3629   9.5203   9.7256  11.0111  11.2252  12.3095  12.5430
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1625  -4.1989  -3.7612  -3.5856  -3.3935  -3.0847   0.8350   0.9169
+     1.2391   1.3764   2.5634   2.7019   2.8021   3.1775   5.3736   5.4335
+     5.5927   5.6482   6.2170   7.3553   7.5454   7.7066   7.9186   8.0854
+     8.1457   9.9576  10.3426  10.4665  10.7605  10.8805  10.9655  11.2635
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1799  -5.5869  -5.1810  -3.2369  -3.1504  -0.8235  -0.6400  -0.4765
+     1.5286   1.6339   2.4313   3.9123   4.5422   4.6280   5.4675   5.6014
+     5.8784   6.0321   6.1386   6.3787   7.2620   7.3986   7.8067   8.3817
+     8.5475   8.6935   8.8083   9.2195   9.8174   9.9902  10.1287  11.9727
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.4117  -5.1690  -2.7257  -2.3965  -2.2133  -1.7855  -1.4806  -1.2834
+     1.1831   1.2857   1.5544   2.9150   3.1773   3.3761   3.9454   5.4014
+     5.6207   5.7686   7.5778   7.7212   7.8114   7.9923   8.2416   8.5603
+     9.2683   9.5151   9.5855   9.7315  11.0767  11.1767  12.3705  12.5517
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.4128  -5.1661  -2.6968  -2.4213  -2.2167  -1.6828  -1.5607  -1.2900
+     1.1391   1.2714   1.5102   2.9674   3.0659   3.3412   4.0026   5.4661
+     5.6714   5.8976   7.5174   7.6981   7.7312   8.0484   8.4374   8.6562
+     9.3449   9.3810   9.5469   9.6887  10.9033  11.1817  12.3271  12.5771
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.4096  -5.1819  -2.5298  -2.4723  -2.3261  -1.6055  -1.5438  -1.3835
+     1.2089   1.3016   1.3835   3.0215   3.0645   3.1662   4.0392   5.6320
+     5.7295   5.8911   7.5207   7.6511   7.7716   8.1882   8.4287   8.6442
+     9.1402   9.2780   9.4949   9.8435  11.0536  11.1694  12.2778  12.4144
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1579  -4.2617  -3.7709  -3.5133  -3.3620  -3.1191   0.8965   1.0228
+     1.1321   1.2987   2.4433   2.8124   2.8810   3.1334   5.4050   5.4434
+     5.5350   5.6170   6.2420   7.2650   7.6479   7.7207   7.9635   8.0499
+     8.1486  10.0384  10.2326  10.4652  10.7218  10.8633  11.0288  11.2405
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1594  -4.2097  -3.8894  -3.4289  -3.3136  -3.1863   0.8668   1.0047
+     1.1838   1.3197   2.4199   2.7945   2.9922   3.0466   5.3994   5.4425
+     5.5399   5.6112   6.2117   7.2312   7.6163   7.8094   7.9559   8.0494
+     8.1388   9.9628  10.3616  10.5308  10.6716  10.8372  10.9803  11.3081
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1952  -5.5633  -5.1717  -3.3971  -3.0209  -0.8534  -0.7043  -0.3685
+     1.5503   1.7707   2.3412   3.8850   4.4804   4.9478   5.1055   5.6063
+     5.8621   5.9873   6.1909   6.3646   7.3627   7.4566   7.6695   8.0877
+     8.4703   8.7981   8.9354   9.4301   9.6812   9.9492  10.1632  12.1490
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1794  -5.5193  -5.2670  -3.2492  -3.1304  -0.7785  -0.6890  -0.4610
+     1.5829   1.6631   2.3928   3.8734   4.6033   4.7266   5.3322   5.4538
+     5.9434   6.0703   6.1306   6.2908   7.3434   7.4395   7.7254   8.3322
+     8.4315   8.7127   8.8973   9.3526   9.7939   9.9336  10.1350  12.0421
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1935  -5.5205  -5.2354  -3.2854  -3.1189  -0.7966  -0.6503  -0.4480
+     1.4932   1.6859   2.3961   3.8532   4.6035   4.7335   5.2980   5.6067
+     5.9558   6.0572   6.1159   6.3257   7.2979   7.4667   7.7148   8.2309
+     8.5178   8.6660   8.9186   9.3981   9.7217   9.9470  10.1148  12.0746
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1897  -5.5362  -5.2226  -3.3475  -3.0515  -0.8470  -0.6731  -0.4029
+     1.5648   1.7382   2.3440   3.8536   4.5614   4.8523   5.2479   5.5552
+     5.8334   5.9972   6.1873   6.3746   7.2882   7.4159   7.7186   8.1814
+     8.4940   8.7090   8.9054   9.4295   9.7770   9.9557  10.0980  12.1628
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1882  -5.5256  -5.2405  -3.2625  -3.1324  -0.7877  -0.6678  -0.4378
+     1.4942   1.6503   2.4174   3.8867   4.5770   4.6360   5.3609   5.6022
+     5.9642   6.0227   6.1521   6.3556   7.2683   7.4112   7.8087   8.2556
+     8.5501   8.7127   8.9098   9.2815   9.7524  10.0295  10.1099  11.9657
+
+     highest occupied level (ev):    13.6153
+
+!    total energy              =    -192.47560192 Ry
+     estimated scf accuracy    <          2.7E-11 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.74073046 Ry
+     hartree contribution      =      15.57680239 Ry
+     xc contribution           =     -69.43053975 Ry
+     ewald contribution        =    -204.36259501 Ry
+
+     convergence has been achieved in  13 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =    -0.02943864   -0.05288311   -0.02527325
+     atom    2 type  1   force =    -0.05097155    0.02289446   -0.06904918
+     atom    3 type  1   force =     0.02527183   -0.13093044    0.00154968
+     atom    4 type  1   force =     0.09212805    0.02508657    0.00699768
+     atom    5 type  1   force =    -0.07239107    0.00790414    0.00938109
+     atom    6 type  1   force =     0.12366494    0.04769422    0.14138656
+     atom    7 type  1   force =     0.06025360   -0.04505799   -0.07993742
+     atom    8 type  1   force =    -0.06614710    0.05880329    0.00834416
+     atom    9 type  1   force =     0.01004411    0.03909770   -0.02711884
+     atom   10 type  1   force =    -0.04065216   -0.00417558    0.03757511
+     atom   11 type  1   force =    -0.03807686    0.11807265    0.00522485
+     atom   12 type  1   force =     0.02576232    0.01264058    0.04087923
+     atom   13 type  1   force =    -0.08661393   -0.02369246    0.04153314
+     atom   14 type  1   force =     0.03356304   -0.11168324   -0.04669053
+     atom   15 type  1   force =     0.02741788    0.06750990   -0.01539852
+     atom   16 type  1   force =    -0.01381446   -0.03128069   -0.02940374
+     The non-local contrib.  to forces
+     atom    1 type  1   force =    -0.02963819   -0.06172383   -0.01287952
+     atom    2 type  1   force =    -0.03992682    0.00297524   -0.06020651
+     atom    3 type  1   force =     0.01751991   -0.09354274    0.00508997
+     atom    4 type  1   force =     0.04836045    0.00633401    0.02895255
+     atom    5 type  1   force =    -0.03978356    0.03330103    0.01968437
+     atom    6 type  1   force =     0.10146415    0.04861130    0.11115317
+     atom    7 type  1   force =     0.06066515   -0.03498359   -0.05684421
+     atom    8 type  1   force =    -0.03850419    0.04762385    0.00616059
+     atom    9 type  1   force =     0.01765502    0.03851407   -0.04051056
+     atom   10 type  1   force =    -0.02178470    0.00220110    0.01055667
+     atom   11 type  1   force =    -0.01534805    0.09973953    0.01625093
+     atom   12 type  1   force =     0.03644193    0.02888252    0.02465714
+     atom   13 type  1   force =    -0.07560155   -0.02452771    0.02396036
+     atom   14 type  1   force =    -0.00401131   -0.07982687   -0.03594667
+     atom   15 type  1   force =     0.00064682    0.02941449   -0.01273936
+     atom   16 type  1   force =    -0.01694654   -0.04516156   -0.02913691
+     The ionic contribution  to forces
+     atom    1 type  1   force =    -0.04818296    0.07588999   -0.08141527
+     atom    2 type  1   force =    -0.15741410    0.01699718   -0.26053939
+     atom    3 type  1   force =     0.10438275   -0.55931185   -0.17148991
+     atom    4 type  1   force =     0.70890830    0.13519545   -0.39428913
+     atom    5 type  1   force =    -0.47808571   -0.38976840    0.02118126
+     atom    6 type  1   force =     0.31354687   -0.17357923    0.52813612
+     atom    7 type  1   force =     0.34239056    0.05524851   -0.23122345
+     atom    8 type  1   force =    -0.20957507    0.16673704   -0.28248393
+     atom    9 type  1   force =    -0.24139654    0.05175711   -0.00732180
+     atom   10 type  1   force =    -0.50486641    0.08123594    0.38507707
+     atom   11 type  1   force =    -0.18234899    0.54159754   -0.03919188
+     atom   12 type  1   force =    -0.17570525    0.07451825    0.20804946
+     atom   13 type  1   force =    -0.00273955   -0.17259537    0.48704379
+     atom   14 type  1   force =     0.17248162   -0.53397890    0.02610545
+     atom   15 type  1   force =     0.28572312    0.32798238   -0.16277724
+     atom   16 type  1   force =     0.07288136    0.30207435   -0.02486116
+     The local contribution  to forces
+     atom    1 type  1   force =     0.04626176   -0.06892780    0.06765729
+     atom    2 type  1   force =     0.14568605    0.00391570    0.24864703
+     atom    3 type  1   force =    -0.09545453    0.51446481    0.16810355
+     atom    4 type  1   force =    -0.65942755   -0.11594838    0.37178950
+     atom    5 type  1   force =     0.44055122    0.36336693   -0.03035113
+     atom    6 type  1   force =    -0.28618103    0.17365132   -0.49125973
+     atom    7 type  1   force =    -0.33983459   -0.06580771    0.20509830
+     atom    8 type  1   force =     0.17930274   -0.15161295    0.28271323
+     atom    9 type  1   force =     0.23364590   -0.04850531    0.01844298
+     atom   10 type  1   force =     0.48274973   -0.08739975   -0.35627851
+     atom   11 type  1   force =     0.15809688   -0.51719338    0.02863539
+     atom   12 type  1   force =     0.16462391   -0.08970789   -0.18911102
+     atom   13 type  1   force =    -0.01014571    0.17196904   -0.46661932
+     atom   14 type  1   force =    -0.13398155    0.49591616   -0.03769952
+     atom   15 type  1   force =    -0.25713835   -0.28759213    0.15820183
+     atom   16 type  1   force =    -0.07000083   -0.28881079    0.02365690
+     The core correction contribution to forces
+     atom    1 type  1   force =     0.00212083    0.00187861    0.00136497
+     atom    2 type  1   force =     0.00068150   -0.00099540    0.00304876
+     atom    3 type  1   force =    -0.00117660    0.00745934   -0.00015715
+     atom    4 type  1   force =    -0.00571127   -0.00049307    0.00054360
+     atom    5 type  1   force =     0.00492599    0.00100134   -0.00113346
+     atom    6 type  1   force =    -0.00516416   -0.00099011   -0.00664137
+     atom    7 type  1   force =    -0.00296424    0.00048563    0.00303202
+     atom    8 type  1   force =     0.00263050   -0.00394567    0.00195236
+     atom    9 type  1   force =     0.00013685   -0.00266899    0.00227060
+     atom   10 type  1   force =     0.00324803   -0.00021229   -0.00177830
+     atom   11 type  1   force =     0.00152402   -0.00606795   -0.00046949
+     atom   12 type  1   force =     0.00040098   -0.00105094   -0.00271794
+     atom   13 type  1   force =     0.00187275    0.00146154   -0.00284869
+     atom   14 type  1   force =    -0.00092758    0.00620451    0.00085136
+     atom   15 type  1   force =    -0.00181368   -0.00229488    0.00191543
+     atom   16 type  1   force =     0.00025312    0.00061941    0.00093827
+     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 =    -0.00000008   -0.00000009   -0.00000074
+     atom    2 type  1   force =     0.00000181    0.00000173    0.00000091
+     atom    3 type  1   force =     0.00000028    0.00000000    0.00000321
+     atom    4 type  1   force =    -0.00000190   -0.00000144    0.00000114
+     atom    5 type  1   force =     0.00000098    0.00000323    0.00000003
+     atom    6 type  1   force =    -0.00000090    0.00000094   -0.00000164
+     atom    7 type  1   force =    -0.00000329   -0.00000084   -0.00000010
+     atom    8 type  1   force =    -0.00000108    0.00000103    0.00000189
+     atom    9 type  1   force =     0.00000287    0.00000083   -0.00000008
+     atom   10 type  1   force =     0.00000118   -0.00000059   -0.00000184
+     atom   11 type  1   force =    -0.00000073   -0.00000310   -0.00000012
+     atom   12 type  1   force =     0.00000076   -0.00000137    0.00000158
+     atom   13 type  1   force =     0.00000012    0.00000004   -0.00000302
+     atom   14 type  1   force =     0.00000185    0.00000186   -0.00000116
+     atom   15 type  1   force =    -0.00000004    0.00000003    0.00000080
+     atom   16 type  1   force =    -0.00000159   -0.00000211   -0.00000086
+
+     Total force =     0.398186     Total SCF correction =     0.000011
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.40s CPU      0.48s WALL (       1 calls)
+     electrons    :     10.73s CPU     12.25s WALL (       1 calls)
+     forces       :      0.11s CPU      0.12s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.38s CPU      0.45s WALL (       1 calls)
+     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
+     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      9.71s CPU     11.03s WALL (      13 calls)
+     sum_band     :      0.93s CPU      1.12s WALL (      13 calls)
+     v_of_rho     :      0.07s CPU      0.08s WALL (      14 calls)
+     mix_rho      :      0.02s CPU      0.02s WALL (      13 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.18s CPU      0.19s WALL (     392 calls)
+     init_us_2:cp :      0.17s CPU      0.19s WALL (     392 calls)
+     cegterg      :      9.28s CPU     10.59s WALL (     182 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.81s CPU      0.82s WALL (     812 calls)
+     h_psi        :      7.22s CPU      8.55s WALL (     826 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     630 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.81s CPU      0.88s WALL (     826 calls)
+     vloc_psi     :      5.41s CPU      6.65s WALL (     826 calls)
+     add_vuspsi   :      0.94s CPU      0.95s WALL (     826 calls)
+
+     General routines
+     calbec       :      0.87s CPU      0.94s WALL (     882 calls)
+     fft          :      0.04s CPU      0.05s WALL (     150 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      13 calls)
+     fftw         :      5.77s CPU      7.09s WALL (   45334 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :     11.29s CPU     12.93s WALL
+
+ 
+   This run was terminated on:  13: 6:52   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-21/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-21/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:42:48 
+
+     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
+     13727 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:  11:42:48   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-23/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-23/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-23/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-23/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-23/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