Add files using upload-large-folder tool

1_data_prepare/data/disp-07/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-07/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-07/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-07/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-07/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-07/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+2.809918673147074331e-03 8.868199900865746388e-01 1.787070153712754905e+00 2.678322993492026072e+00 1.775210048752111858e+00 2.681353700936334405e+00 3.579776646662615747e+00 4.456728070616701842e+00 8.254163485336762224e-03 8.919600378430510013e-01 1.786741662380076479e+00 2.681201568536245805e+00 1.773439825048773066e+00 2.683166625218047496e+00 3.566877529983881079e+00 4.451978380033977167e+00
+-6.226995196160010036e-03 8.858563518642611490e-01 1.776570902907753213e+00 2.683378619468674398e+00 -5.601810398901701203e-03 8.915409834872881634e-01 1.777584284971090334e+00 2.673073186252782563e+00 1.791635095211741247e+00 2.682069527994014990e+00 3.565698567170692446e+00 4.450567790316321215e+00 1.771358112738901758e+00 2.681491196451559755e+00 3.558027454004973666e+00 4.468501194471451221e+00
+-2.081222503699109092e-03 9.002460203951678785e-01 8.995998745647311098e-03 8.980462878443075114e-01 1.790972934903207969e+00 2.676423272118814367e+00 1.788970972662567105e+00 2.686237766797468840e+00 1.796554786920527169e+00 2.672147330721740044e+00 1.784469958505932041e+00 2.696173871028695768e+00 3.578581106441659276e+00 4.465033452230533051e+00 3.567758043294823711e+00 4.457279423329457479e+00

1_data_prepare/data/disp-07/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-07/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<02:42,  6.54it/s]
+ 20%|████████                                | 238/1184 [00:31<02:01,  7.77it/s]
+ 30%|████████████                            | 357/1184 [00:46<01:46,  7.80it/s]
+ 40%|████████████████                        | 476/1184 [01:01<01:30,  7.86it/s]
+ 50%|████████████████████                    | 595/1184 [01:17<01:17,  7.64it/s]
+ 60%|████████████████████████                | 714/1184 [01:32<01:00,  7.77it/s]
+ 70%|████████████████████████████▏           | 833/1184 [01:50<00:47,  7.37it/s]
+ 80%|████████████████████████████████▏       | 952/1184 [02:07<00:31,  7.30it/s]
+ 90%|████████████████████████████████████▏   | 1071/1184 [02:21<00:14,  7.62it/s]
+100%|████████████████████████████████████████| 1184/1184 [02:36<00:00,  7.58it/s]
+Done, elapsed time: 156.2s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:39
+

1_data_prepare/data/disp-07/scf/diamond.save/data-file-schema.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 4: 1">This run was terminated on:  13: 4: 1   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">5.309976719212756E-03  -1.176731548789870E-02  -3.932940532320350E-03</atom>
+        <atom name="C" index="2">1.675846901368922E+00   1.674025889047417E+00   1.701218421566775E+00</atom>
+        <atom name="C" index="3">1.011772622773667E+01   1.009788551922204E+01   1.349830612428731E+01</atom>
+        <atom name="C" index="4">5.061296925738636E+00   5.070850674213136E+00   1.697061529502536E+00</atom>
+        <atom name="C" index="5">3.354660802345887E+00  -1.058588744502608E-02   3.384448340074221E+00</atom>
+        <atom name="C" index="6">5.067024132766303E+00   1.684768285923183E+00   5.057706972633891E+00</atom>
+        <atom name="C" index="7">6.764797442507712E+00   3.359147458550270E+00   3.380665179731491E+00</atom>
+        <atom name="C" index="8">8.421995456662817E+00   5.051376227859676E+00   5.076253679608910E+00</atom>
+        <atom name="C" index="9">1.559810835899596E-02   3.385699641706649E+00   3.394996511644205E+00</atom>
+        <atom name="C" index="10">1.685560183886087E+00   5.068376849856514E+00   5.049626614476852E+00</atom>
+        <atom name="C" index="11">3.376452393855142E+00   6.738193727934858E+00   3.372159495701211E+00</atom>
+        <atom name="C" index="12">5.066736644195752E+00   8.410354214056241E+00   5.095030195332190E+00</atom>
+        <atom name="C" index="13">3.351315564370725E+00   3.347381698238887E+00   6.762538198921472E+00</atom>
+        <atom name="C" index="14">5.070450063139873E+00   5.067283961633175E+00   8.437690353257182E+00</atom>
+        <atom name="C" index="15">6.740421644760592E+00   6.723697424995675E+00   6.742085573765635E+00</atom>
+        <atom name="C" index="16">8.413019842294062E+00   8.444243436356517E+00   8.423037362286912E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>10</n_scf_steps>
+        <scf_error>2.028052681784084E-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">5.309976719212756E-03  -1.176731548789870E-02  -3.932940532320350E-03</atom>
+        <atom name="C" index="2">1.675846901368922E+00   1.674025889047417E+00   1.701218421566775E+00</atom>
+        <atom name="C" index="3">1.011772622773667E+01   1.009788551922204E+01   1.349830612428731E+01</atom>
+        <atom name="C" index="4">5.061296925738636E+00   5.070850674213136E+00   1.697061529502536E+00</atom>
+        <atom name="C" index="5">3.354660802345887E+00  -1.058588744502608E-02   3.384448340074221E+00</atom>
+        <atom name="C" index="6">5.067024132766303E+00   1.684768285923183E+00   5.057706972633891E+00</atom>
+        <atom name="C" index="7">6.764797442507712E+00   3.359147458550270E+00   3.380665179731491E+00</atom>
+        <atom name="C" index="8">8.421995456662817E+00   5.051376227859676E+00   5.076253679608910E+00</atom>
+        <atom name="C" index="9">1.559810835899596E-02   3.385699641706649E+00   3.394996511644205E+00</atom>
+        <atom name="C" index="10">1.685560183886087E+00   5.068376849856514E+00   5.049626614476852E+00</atom>
+        <atom name="C" index="11">3.376452393855142E+00   6.738193727934858E+00   3.372159495701211E+00</atom>
+        <atom name="C" index="12">5.066736644195752E+00   8.410354214056241E+00   5.095030195332190E+00</atom>
+        <atom name="C" index="13">3.351315564370725E+00   3.347381698238887E+00   6.762538198921472E+00</atom>
+        <atom name="C" index="14">5.070450063139873E+00   5.067283961633175E+00   8.437690353257182E+00</atom>
+        <atom name="C" index="15">6.740421644760592E+00   6.723697424995675E+00   6.742085573765635E+00</atom>
+        <atom name="C" index="16">8.413019842294062E+00   8.444243436356517E+00   8.423037362286912E+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>
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+   1.000000000000000E+00   1.000000000000000E+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">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </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>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
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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="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
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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="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
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+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">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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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </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.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      <symmetry>
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+      <symmetry>
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+      <symmetry>
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+        <rotation rank="2" dims="           3           3">
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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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+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
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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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+      </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>
+        <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>
+        <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>
+        <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>-9.627052144256754E+01</etot>
+      <eband>1.029943767076877E+01</eband>
+      <ehart>7.727535568668168E+00</ehart>
+      <vtxc>-3.815439341234959E+01</vtxc>
+      <etxc>-3.471180351519381E+01</etxc>
+      <ewald>-1.022850175594929E+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>4.950252137371845E-01</fermi_energy>
+      <highestOccupiedLevel>4.950252137371845E-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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+  -8.631396070637753E-02  -8.448927975630649E-02
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+   2.592880966177663E-01   2.600914072794134E-01
+   2.610554754418125E-01   3.830163577322301E-01   3.845466062149850E-01
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+   3.932765637987337E-01   4.876162135523979E-01
+   4.913594477815265E-01   4.950252137371845E-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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+   1.000000000000000E+00   1.000000000000000E+00
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+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
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+   7.712264688503037E-03  -1.265720152101684E-02   5.157579684043444E-03
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>8.759817000000000E+00</cpu>
+      <wall>9.986546993255615E+00</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.867340000000000E-01</cpu>
+      <wall>4.733448028564453E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.098200000000000E-02</cpu>
+      <wall>1.554512977600098E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.247000000000005E-03</cpu>
+      <wall>1.248121261596680E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>2.999000000000002E-03</cpu>
+      <wall>3.895044326782227E-03</wall>
+    </partial>
+    <partial label="fft" calls="120">
+      <cpu>2.504600000000501E-02</cpu>
+      <wall>3.671813011169434E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="35998">
+      <cpu>2.231350000000051E+00</cpu>
+      <wall>2.779745817184448E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>5.738000000000000E-03</cpu>
+      <wall>9.716033935546875E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="11">
+      <cpu>4.882999999999882E-02</cpu>
+      <wall>5.877089500427246E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="12">
+      <cpu>5.055399999999999E-02</cpu>
+      <wall>6.088399887084961E-02</wall>
+    </partial>
+    <partial label="v_h" calls="11">
+      <cpu>3.096000000001098E-03</cpu>
+      <wall>3.689527511596680E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.632550000000000E-01</cpu>
+      <wall>4.413158893585205E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="308">
+      <cpu>1.421619999999990E-01</cpu>
+      <wall>1.549432277679443E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="308">
+      <cpu>1.401789999999927E-01</cpu>
+      <wall>1.532371044158936E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>3.780000000000061E-03</cpu>
+      <wall>6.031036376953125E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>3.730999999999984E-03</cpu>
+      <wall>5.963325500488281E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.446419999999999E-01</cpu>
+      <wall>4.121475219726562E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.445840000000001E-01</cpu>
+      <wall>4.120814800262451E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.444050000000000E-01</cpu>
+      <wall>4.118580818176270E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.839610000000000E-01</cpu>
+      <wall>3.486142158508301E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="661">
+      <cpu>5.600836999999988E+00</cpu>
+      <wall>6.604644060134888E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="661">
+      <cpu>5.597379000000007E+00</cpu>
+      <wall>6.601247072219849E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="661">
+      <cpu>5.562107000000010E+00</cpu>
+      <wall>6.561429023742676E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="661">
+      <cpu>4.149147000000006E+00</cpu>
+      <wall>5.074890136718750E+00</wall>
+    </partial>
+    <partial label="fftw" calls="35868">
+      <cpu>4.415611999999958E+00</cpu>
+      <wall>5.396476268768311E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="661">
+      <cpu>6.343349999999948E-01</cpu>
+      <wall>6.975450515747070E-01</wall>
+    </partial>
+    <partial label="calbec" calls="717">
+      <cpu>6.923720000000078E-01</cpu>
+      <wall>7.562625408172607E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="661">
+      <cpu>7.708350000000088E-01</cpu>
+      <wall>7.816395759582520E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.945699999999996E-02</cpu>
+      <wall>3.119802474975586E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.976600000000012E-02</cpu>
+      <wall>2.068018913269043E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="647">
+      <cpu>6.275660000000007E-01</cpu>
+      <wall>6.357245445251465E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.091999999999999E-02</cpu>
+      <wall>1.108288764953613E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>8.233665999999999E+00</cpu>
+      <wall>9.360515117645264E+00</wall>
+    </partial>
+    <partial label="c_bands" calls="10">
+      <cpu>7.453422000000000E+00</cpu>
+      <wall>8.429106950759888E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="140">
+      <cpu>7.133724000000002E+00</cpu>
+      <wall>8.103263854980469E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="140">
+      <cpu>1.119070000000040E-01</cpu>
+      <wall>1.151099205017090E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="507">
+      <cpu>1.547169999999998E-01</cpu>
+      <wall>1.573233604431152E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="507">
+      <cpu>1.715999999999696E-02</cpu>
+      <wall>1.761221885681152E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="507">
+      <cpu>4.414230000000074E-01</cpu>
+      <wall>4.519600868225098E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="633">
+      <cpu>6.119590000000068E-01</cpu>
+      <wall>6.183483600616455E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="388">
+      <cpu>3.358419999999960E-01</cpu>
+      <wall>3.406736850738525E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="10">
+      <cpu>7.161269999999993E-01</cpu>
+      <wall>8.479845523834229E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="10">
+      <cpu>6.600000000034356E-05</cpu>
+      <wall>6.413459777832031E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="10">
+      <cpu>7.108770000000000E-01</cpu>
+      <wall>8.422293663024902E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="140">
+      <cpu>1.001099999999511E-02</cpu>
+      <wall>1.204776763916016E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="140">
+      <cpu>5.879499999999638E-02</cpu>
+      <wall>6.547045707702637E-02</wall>
+    </partial>
+    <partial label="ffts" calls="10">
+      <cpu>2.329000000001358E-03</cpu>
+      <wall>2.570629119873047E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="10">
+      <cpu>1.838999999998592E-03</cpu>
+      <wall>2.042770385742188E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="10">
+      <cpu>1.231899999999975E-02</cpu>
+      <wall>1.333403587341309E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.182300000000005E-01</cpu>
+      <wall>1.192471981048584E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.182219999999994E-01</cpu>
+      <wall>1.192390918731689E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.022140000000000E-01</cpu>
+      <wall>1.022379398345947E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.673000000000258E-03</cpu>
+      <wall>1.673936843872070E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.808999999999401E-03</cpu>
+      <wall>9.803056716918945E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.360000000000142E-03</cpu>
+      <wall>4.362821578979492E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 4: 1"></closed>
+</qes:espresso>

1_data_prepare/data/disp-07/scf/diamond.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 4: 1">This run was terminated on:  13: 4: 1   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">5.309976719212756E-03  -1.176731548789870E-02  -3.932940532320350E-03</atom>
+        <atom name="C" index="2">1.675846901368922E+00   1.674025889047417E+00   1.701218421566775E+00</atom>
+        <atom name="C" index="3">1.011772622773667E+01   1.009788551922204E+01   1.349830612428731E+01</atom>
+        <atom name="C" index="4">5.061296925738636E+00   5.070850674213136E+00   1.697061529502536E+00</atom>
+        <atom name="C" index="5">3.354660802345887E+00  -1.058588744502608E-02   3.384448340074221E+00</atom>
+        <atom name="C" index="6">5.067024132766303E+00   1.684768285923183E+00   5.057706972633891E+00</atom>
+        <atom name="C" index="7">6.764797442507712E+00   3.359147458550270E+00   3.380665179731491E+00</atom>
+        <atom name="C" index="8">8.421995456662817E+00   5.051376227859676E+00   5.076253679608910E+00</atom>
+        <atom name="C" index="9">1.559810835899596E-02   3.385699641706649E+00   3.394996511644205E+00</atom>
+        <atom name="C" index="10">1.685560183886087E+00   5.068376849856514E+00   5.049626614476852E+00</atom>
+        <atom name="C" index="11">3.376452393855142E+00   6.738193727934858E+00   3.372159495701211E+00</atom>
+        <atom name="C" index="12">5.066736644195752E+00   8.410354214056241E+00   5.095030195332190E+00</atom>
+        <atom name="C" index="13">3.351315564370725E+00   3.347381698238887E+00   6.762538198921472E+00</atom>
+        <atom name="C" index="14">5.070450063139873E+00   5.067283961633175E+00   8.437690353257182E+00</atom>
+        <atom name="C" index="15">6.740421644760592E+00   6.723697424995675E+00   6.742085573765635E+00</atom>
+        <atom name="C" index="16">8.413019842294062E+00   8.444243436356517E+00   8.423037362286912E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>10</n_scf_steps>
+        <scf_error>2.028052681784084E-11</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
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+      <atomic_positions>
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+        <atom name="C" index="2">1.675846901368922E+00   1.674025889047417E+00   1.701218421566775E+00</atom>
+        <atom name="C" index="3">1.011772622773667E+01   1.009788551922204E+01   1.349830612428731E+01</atom>
+        <atom name="C" index="4">5.061296925738636E+00   5.070850674213136E+00   1.697061529502536E+00</atom>
+        <atom name="C" index="5">3.354660802345887E+00  -1.058588744502608E-02   3.384448340074221E+00</atom>
+        <atom name="C" index="6">5.067024132766303E+00   1.684768285923183E+00   5.057706972633891E+00</atom>
+        <atom name="C" index="7">6.764797442507712E+00   3.359147458550270E+00   3.380665179731491E+00</atom>
+        <atom name="C" index="8">8.421995456662817E+00   5.051376227859676E+00   5.076253679608910E+00</atom>
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+        <atom name="C" index="10">1.685560183886087E+00   5.068376849856514E+00   5.049626614476852E+00</atom>
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+      <ecutrho>1.200000000000000E+02</ecutrho>
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+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
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+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
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+      <functional>PBE</functional>
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+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
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+      <etxc>-3.471180351519381E+01</etxc>
+      <ewald>-1.022850175594929E+02</ewald>
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+      <spinorbit>false</spinorbit>
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+      <nelec>6.400000000000000E+01</nelec>
+      <num_of_atomic_wfc>64</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
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+      <highestOccupiedLevel>4.950252137371845E-01</highestOccupiedLevel>
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+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   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">
+  -2.607518475250067E-03   7.073247963022954E-03   4.182874923193382E-03
+   4.003439442835593E-03   3.761498304018893E-03  -7.115448966179857E-04
+  -1.311926988539105E-03   2.507962902511352E-03   3.801108795611272E-03
+   4.623921818588831E-04  -9.837349705355236E-03  -1.802599417140436E-03
+   8.674863412648618E-03   4.162718200894049E-03  -1.252651861438253E-03
+  -7.442785836365083E-03  -3.205960179471102E-03   3.218210393857471E-03
+  -1.255580753223879E-02   7.640770812162679E-03   1.635154933364977E-04
+   6.631882569195735E-03  -5.285212900227262E-03  -3.707499627192428E-03
+  -7.127239394720514E-03  -8.008790817234228E-03  -5.006703942446776E-03
+   4.724496685387458E-03  -7.289270209592138E-03   6.717124438166769E-03
+   3.729733434364352E-04   5.433709710453151E-03   2.672321856575064E-03
+  -3.931594190996232E-03   7.088243843720379E-03  -1.377845901128820E-02
+   1.307444763465549E-02   1.384877397727743E-02  -9.004073053144750E-03
+  -1.053111418002666E-02  -1.072819968003838E-02   2.673638333482854E-03
+  -1.487733603848001E-04   5.495059298874295E-03   6.677157891002079E-03
+   7.712264688503037E-03  -1.265720152101684E-02   5.157579684043444E-03
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>8.759817000000000E+00</cpu>
+      <wall>9.986546993255615E+00</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.867340000000000E-01</cpu>
+      <wall>4.733448028564453E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.098200000000000E-02</cpu>
+      <wall>1.554512977600098E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.247000000000005E-03</cpu>
+      <wall>1.248121261596680E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>2.999000000000002E-03</cpu>
+      <wall>3.895044326782227E-03</wall>
+    </partial>
+    <partial label="fft" calls="120">
+      <cpu>2.504600000000501E-02</cpu>
+      <wall>3.671813011169434E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="35998">
+      <cpu>2.231350000000051E+00</cpu>
+      <wall>2.779745817184448E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>5.738000000000000E-03</cpu>
+      <wall>9.716033935546875E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="11">
+      <cpu>4.882999999999882E-02</cpu>
+      <wall>5.877089500427246E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="12">
+      <cpu>5.055399999999999E-02</cpu>
+      <wall>6.088399887084961E-02</wall>
+    </partial>
+    <partial label="v_h" calls="11">
+      <cpu>3.096000000001098E-03</cpu>
+      <wall>3.689527511596680E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.632550000000000E-01</cpu>
+      <wall>4.413158893585205E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="308">
+      <cpu>1.421619999999990E-01</cpu>
+      <wall>1.549432277679443E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="308">
+      <cpu>1.401789999999927E-01</cpu>
+      <wall>1.532371044158936E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>3.780000000000061E-03</cpu>
+      <wall>6.031036376953125E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>3.730999999999984E-03</cpu>
+      <wall>5.963325500488281E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.446419999999999E-01</cpu>
+      <wall>4.121475219726562E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.445840000000001E-01</cpu>
+      <wall>4.120814800262451E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.444050000000000E-01</cpu>
+      <wall>4.118580818176270E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.839610000000000E-01</cpu>
+      <wall>3.486142158508301E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="661">
+      <cpu>5.600836999999988E+00</cpu>
+      <wall>6.604644060134888E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="661">
+      <cpu>5.597379000000007E+00</cpu>
+      <wall>6.601247072219849E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="661">
+      <cpu>5.562107000000010E+00</cpu>
+      <wall>6.561429023742676E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="661">
+      <cpu>4.149147000000006E+00</cpu>
+      <wall>5.074890136718750E+00</wall>
+    </partial>
+    <partial label="fftw" calls="35868">
+      <cpu>4.415611999999958E+00</cpu>
+      <wall>5.396476268768311E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="661">
+      <cpu>6.343349999999948E-01</cpu>
+      <wall>6.975450515747070E-01</wall>
+    </partial>
+    <partial label="calbec" calls="717">
+      <cpu>6.923720000000078E-01</cpu>
+      <wall>7.562625408172607E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="661">
+      <cpu>7.708350000000088E-01</cpu>
+      <wall>7.816395759582520E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.945699999999996E-02</cpu>
+      <wall>3.119802474975586E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.976600000000012E-02</cpu>
+      <wall>2.068018913269043E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="647">
+      <cpu>6.275660000000007E-01</cpu>
+      <wall>6.357245445251465E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.091999999999999E-02</cpu>
+      <wall>1.108288764953613E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>8.233665999999999E+00</cpu>
+      <wall>9.360515117645264E+00</wall>
+    </partial>
+    <partial label="c_bands" calls="10">
+      <cpu>7.453422000000000E+00</cpu>
+      <wall>8.429106950759888E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="140">
+      <cpu>7.133724000000002E+00</cpu>
+      <wall>8.103263854980469E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="140">
+      <cpu>1.119070000000040E-01</cpu>
+      <wall>1.151099205017090E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="507">
+      <cpu>1.547169999999998E-01</cpu>
+      <wall>1.573233604431152E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="507">
+      <cpu>1.715999999999696E-02</cpu>
+      <wall>1.761221885681152E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="507">
+      <cpu>4.414230000000074E-01</cpu>
+      <wall>4.519600868225098E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="633">
+      <cpu>6.119590000000068E-01</cpu>
+      <wall>6.183483600616455E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="388">
+      <cpu>3.358419999999960E-01</cpu>
+      <wall>3.406736850738525E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="10">
+      <cpu>7.161269999999993E-01</cpu>
+      <wall>8.479845523834229E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="10">
+      <cpu>6.600000000034356E-05</cpu>
+      <wall>6.413459777832031E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="10">
+      <cpu>7.108770000000000E-01</cpu>
+      <wall>8.422293663024902E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="140">
+      <cpu>1.001099999999511E-02</cpu>
+      <wall>1.204776763916016E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="140">
+      <cpu>5.879499999999638E-02</cpu>
+      <wall>6.547045707702637E-02</wall>
+    </partial>
+    <partial label="ffts" calls="10">
+      <cpu>2.329000000001358E-03</cpu>
+      <wall>2.570629119873047E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="10">
+      <cpu>1.838999999998592E-03</cpu>
+      <wall>2.042770385742188E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="10">
+      <cpu>1.231899999999975E-02</cpu>
+      <wall>1.333403587341309E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.182300000000005E-01</cpu>
+      <wall>1.192471981048584E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.182219999999994E-01</cpu>
+      <wall>1.192390918731689E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.022140000000000E-01</cpu>
+      <wall>1.022379398345947E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.673000000000258E-03</cpu>
+      <wall>1.673936843872070E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.808999999999401E-03</cpu>
+      <wall>9.803056716918945E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.360000000000142E-03</cpu>
+      <wall>4.362821578979492E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 4: 1"></closed>
+</qes:espresso>

1_data_prepare/data/disp-07/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    -0.001558471598   0.000975005799  -0.000187251755
+  C     0.126055842830   0.126325996523   0.122291887036
+  C     0.999789283423   1.002732723516   0.498268160941
+  C     0.126591241155   0.125173908388   0.625687598539
+  C     0.001424316759   0.500670703160  -0.002994771035
+  C     0.124279584418   0.626049340122   0.125661818458
+  C    -0.001853292548   0.503387067095   0.500194836173
+  C     0.126518486545   0.626561908330   0.622871249358
+  C     0.501813249361   0.001846629549   0.000467405632
+  C     0.625491564863   0.123638609635   0.126420274137
+  C     0.499499140115   0.000772785775   0.500136006915
+  C     0.625951793618   0.129914164542   0.621754344080
+  C     0.501331566642   0.501915169757  -0.004735515654
+  C     0.625645924632   0.626115627118   0.126103780490
+  C     0.498865709223   0.501346807060   0.498618859402
+  C     0.627109930002   0.622477798113   0.625623795071
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-07/scf/pw.out

@@ -0,0 +1,511 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 3:51 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     8 processors
+
+     MPI processes distributed on     1 nodes
+     10706 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) = (   0.0011141  -0.0024688  -0.0008251  )
+         2           C   tau(   2) = (   0.3515988   0.3512167   0.3569218  )
+         3           C   tau(   3) = (   2.1227358   2.1185732   2.8319938  )
+         4           C   tau(   4) = (   1.0618785   1.0638829   0.3560497  )
+         5           C   tau(   5) = (   0.7038201  -0.0022210   0.7100696  )
+         6           C   tau(   6) = (   1.0630801   0.3534705   1.0611253  )
+         7           C   tau(   7) = (   1.4192791   0.7047614   0.7092759  )
+         8           C   tau(   8) = (   1.7669653   1.0597971   1.0650165  )
+         9           C   tau(   9) = (   0.0032725   0.7103321   0.7122826  )
+        10           C   tau(  10) = (   0.3536367   1.0633639   1.0594301  )
+        11           C   tau(  11) = (   0.7083920   1.4136976   0.7074913  )
+        12           C   tau(  12) = (   1.0630198   1.7645229   1.0689559  )
+        13           C   tau(  13) = (   0.7031182   0.7022929   1.4188051  )
+        14           C   tau(  14) = (   1.0637989   1.0631346   1.7702582  )
+        15           C   tau(  15) = (   1.4141650   1.4106562   1.4145141  )
+        16           C   tau(  16) = (   1.7650822   1.7716330   1.7671839  )
+
+     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              =    -192.47803670 Ry
+     estimated scf accuracy    <       0.86122554 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              =    -192.52841584 Ry
+     estimated scf accuracy    <       0.02998896 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.69E-05,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        2.8 secs
+
+     total energy              =    -192.54030512 Ry
+     estimated scf accuracy    <       0.00066276 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              =    -192.54101990 Ry
+     estimated scf accuracy    <       0.00008941 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.40E-07,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        4.9 secs
+
+     total energy              =    -192.54104016 Ry
+     estimated scf accuracy    <       0.00000292 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.56E-09,  avg # of iterations =  5.2
+
+     total cpu time spent up to now is        6.1 secs
+
+     total energy              =    -192.54104272 Ry
+     estimated scf accuracy    <       0.00000120 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.87E-09,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        6.8 secs
+
+     total energy              =    -192.54104287 Ry
+     estimated scf accuracy    <       0.00000002 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.93E-11,  avg # of iterations =  5.1
+
+     total cpu time spent up to now is        7.9 secs
+
+     total energy              =    -192.54104288 Ry
+     estimated scf accuracy    <          7.6E-09 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.19E-11,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        8.7 secs
+
+     total energy              =    -192.54104289 Ry
+     estimated scf accuracy    <          1.8E-10 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.85E-13,  avg # of iterations =  5.4
+
+     total cpu time spent up to now is        9.8 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1331  -2.4331  -2.3625  -2.3487  -2.2991  -0.0841  -0.0633  -0.0135
+     0.0301   0.5020   0.5207   0.5752   0.6112   0.6336   0.6572   7.0041
+     7.0179   7.0328   7.0556   7.0774   7.1037  10.4224  10.4640  10.4720
+    10.5639  10.5764  10.6186  10.6384  10.7016  13.2687  13.3706  13.4703
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3669  -5.1191  -2.4191  -2.3768  -2.3583  -1.5686  -1.5273  -1.4995
+     1.3066   1.3350   1.3864   3.1041   3.1353   3.1831   3.9641   5.6551
+     5.6617   5.7153   7.6936   7.7161   7.7567   8.3048   8.3259   8.3916
+     9.3729   9.3956   9.4529   9.5944  10.9947  11.1132  12.3137  12.4293
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1125  -4.1148  -3.5064  -3.4582  -3.4195  -3.4051   1.0594   1.0830
+     1.1465   1.1985   2.7599   2.7972   2.8307   2.8678   5.5015   5.5286
+     5.5608   5.5874   6.1712   7.6235   7.6649   7.6959   7.7364   8.0388
+     8.0500  10.2944  10.3887  10.4061  10.4960  10.7888  10.8106  11.1548
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1062  -5.4062  -5.3042  -3.1876  -3.1689  -0.7221  -0.5951  -0.5592
+     1.5970   1.6648   2.4086   3.9771   4.6392   4.6693   5.5188   5.5367
+     6.0204   6.0381   6.1088   6.1888   7.3906   7.4617   7.6683   8.5118
+     8.5583   8.5922   8.6652   9.4262   9.6132   9.9053   9.9838  11.9941
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3668  -5.1203  -2.4347  -2.3722  -2.3344  -1.5737  -1.5245  -1.4876
+     1.2942   1.3037   1.3725   3.0752   3.1050   3.1544   4.0004   5.6872
+     5.7298   5.7752   7.6667   7.6899   7.7383   8.3223   8.4007   8.4700
+     9.3263   9.3571   9.4130   9.6519  10.9755  11.0851  12.2764  12.3919
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3669  -5.1192  -2.4524  -2.3718  -2.3301  -1.5998  -1.5164  -1.4784
+     1.2913   1.3401   1.4022   3.0752   3.1530   3.2012   3.9595   5.6236
+     5.6779   5.7106   7.7018   7.7130   7.7684   8.2556   8.3432   8.3955
+     9.3749   9.3974   9.4526   9.6053  11.0064  11.1090  12.3200  12.4277
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3667  -5.1202  -2.4137  -2.3817  -2.3468  -1.5645  -1.5317  -1.4904
+     1.2905   1.3117   1.3714   3.0751   3.1002   3.1608   3.9995   5.6927
+     5.7309   5.7676   7.6695   7.7026   7.7206   8.3441   8.4029   8.4454
+     9.3302   9.3643   9.3976   9.6497  10.9766  11.0917  12.2759  12.3924
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1121  -4.1161  -3.5220  -3.4802  -3.4063  -3.3791   1.0817   1.1026
+     1.1421   1.1612   2.7421   2.7725   2.8420   2.8969   5.5244   5.5297
+     5.5587   5.5631   6.1756   7.6012   7.6485   7.7081   7.7683   8.0062
+     8.0803  10.2905  10.3580  10.4442  10.4929  10.7602  10.8523  11.1343
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1120  -4.1163  -3.5217  -3.4823  -3.4280  -3.3550   1.0644   1.1048
+     1.1358   1.1833   2.7407   2.7727   2.8318   2.9102   5.4964   5.5257
+     5.5612   5.5897   6.1720   7.5957   7.6430   7.7020   7.7766   8.0436
+     8.0512  10.3450  10.3780  10.4000  10.4602  10.7925  10.8085  11.1559
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1058  -5.4069  -5.3043  -3.2159  -3.1396  -0.7198  -0.6351  -0.5216
+     1.5914   1.6740   2.4079   3.9752   4.6162   4.6992   5.4520   5.6008
+     6.0063   6.0341   6.1045   6.1998   7.3951   7.4609   7.6631   8.4538
+     8.5536   8.6403   8.6812   9.4782   9.5726   9.8788  10.0016  11.9992
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1061  -5.3802  -5.3322  -3.1828  -3.1688  -0.7250  -0.5840  -0.5547
+     1.5891   1.6052   2.4423   3.9871   4.6061   4.6157   5.5519   5.5889
+     6.0367   6.0499   6.1304   6.1764   7.3956   7.4102   7.7196   8.5099
+     8.5869   8.6287   8.6628   9.4374   9.5231   9.9582   9.9800  11.9173
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1065  -5.3799  -5.3313  -3.2092  -3.1500  -0.7056  -0.6139  -0.5664
+     1.6542   1.6767   2.3740   3.9611   4.6621   4.7448   5.4501   5.5052
+     6.0146   6.0547   6.1002   6.1512   7.4420   7.4571   7.6096   8.4499
+     8.5117   8.5953   8.7196   9.5387   9.5995   9.8928   9.9275  12.0711
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1066  -5.3688  -5.3428  -3.1907  -3.1647  -0.7190  -0.5928  -0.5607
+     1.5960   1.6613   2.4089   3.9742   4.6352   4.6745   5.5192   5.5378
+     6.0251   6.0392   6.1204   6.1691   7.3902   7.4602   7.6701   8.4931
+     8.5479   8.6189   8.6709   9.4961   9.5472   9.9032   9.9846  11.9922
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1062  -5.3692  -5.3430  -3.2124  -3.1425  -0.7178  -0.6023  -0.5554
+     1.6026   1.6647   2.4058   3.9719   4.6097   4.7110   5.5011   5.5466
+     6.0052   6.0543   6.1124   6.1731   7.3974   7.4565   7.6643   8.4844
+     8.5397   8.6168   8.6868   9.5097   9.5409   9.8972   9.9873  12.0007
+
+     highest occupied level (ev):    13.4703
+
+!    total energy              =    -192.54104289 Ry
+     estimated scf accuracy    <          4.1E-11 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.99752813 Ry
+     hartree contribution      =      15.45507114 Ry
+     xc contribution           =     -69.42360703 Ry
+     ewald contribution        =    -204.57003512 Ry
+
+     convergence has been achieved in  10 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =    -0.00521504    0.01414650    0.00836575
+     atom    2 type  1   force =     0.00800688    0.00752300   -0.00142309
+     atom    3 type  1   force =    -0.00262385    0.00501593    0.00760222
+     atom    4 type  1   force =     0.00092478   -0.01967470   -0.00360520
+     atom    5 type  1   force =     0.01734973    0.00832544   -0.00250530
+     atom    6 type  1   force =    -0.01488557   -0.00641192    0.00643642
+     atom    7 type  1   force =    -0.02511162    0.01528154    0.00032703
+     atom    8 type  1   force =     0.01326377   -0.01057043   -0.00741500
+     atom    9 type  1   force =    -0.01425448   -0.01601758   -0.01001341
+     atom   10 type  1   force =     0.00944899   -0.01457854    0.01343425
+     atom   11 type  1   force =     0.00074595    0.01086742    0.00534464
+     atom   12 type  1   force =    -0.00786319    0.01417649   -0.02755692
+     atom   13 type  1   force =     0.02614890    0.02769755   -0.01800815
+     atom   14 type  1   force =    -0.02106223   -0.02145640    0.00534728
+     atom   15 type  1   force =    -0.00029755    0.01099012    0.01335432
+     atom   16 type  1   force =     0.01542453   -0.02531440    0.01031516
+     The non-local contrib.  to forces
+     atom    1 type  1   force =    -0.00274332    0.01092822    0.00978344
+     atom    2 type  1   force =     0.01034510    0.00599404   -0.00125381
+     atom    3 type  1   force =    -0.00279300    0.00562492    0.00070005
+     atom    4 type  1   force =    -0.00031778   -0.01438783   -0.00333440
+     atom    5 type  1   force =     0.01393961    0.00488001   -0.00138322
+     atom    6 type  1   force =    -0.00948976   -0.00502154    0.00597553
+     atom    7 type  1   force =    -0.01839145    0.00823584   -0.00078083
+     atom    8 type  1   force =     0.00546264   -0.00409125   -0.00693457
+     atom    9 type  1   force =    -0.00943643   -0.01320838   -0.00964978
+     atom   10 type  1   force =     0.00073337   -0.01106289    0.01101361
+     atom   11 type  1   force =    -0.00034630    0.00211897    0.00688912
+     atom   12 type  1   force =    -0.00584133    0.01039121   -0.02032403
+     atom   13 type  1   force =     0.01750389    0.01978208   -0.01363745
+     atom   14 type  1   force =    -0.01350554   -0.01426407    0.00261379
+     atom   15 type  1   force =     0.00005075    0.01121180    0.01096702
+     atom   16 type  1   force =     0.01484352   -0.01698771    0.00933322
+     The ionic contribution  to forces
+     atom    1 type  1   force =    -0.02040321    0.04150831    0.02827748
+     atom    2 type  1   force =    -0.04166169    0.03070916   -0.00791478
+     atom    3 type  1   force =    -0.01069268    0.02219812    0.02510681
+     atom    4 type  1   force =    -0.00339534   -0.04458110    0.02689413
+     atom    5 type  1   force =     0.03245527    0.00222157    0.00826551
+     atom    6 type  1   force =    -0.05893538    0.05770668    0.00600867
+     atom    7 type  1   force =    -0.08833487    0.05365498    0.02270945
+     atom    8 type  1   force =     0.06271010   -0.05258995    0.02335390
+     atom    9 type  1   force =    -0.10914081   -0.09480290   -0.03870068
+     atom   10 type  1   force =     0.13579324   -0.01024866    0.04525023
+     atom   11 type  1   force =     0.02381934    0.09828496   -0.02276370
+     atom   12 type  1   force =    -0.04143372    0.05429778   -0.13094049
+     atom   13 type  1   force =     0.13229528    0.08181041   -0.04779777
+     atom   14 type  1   force =    -0.07902880   -0.09861557   -0.00753558
+     atom   15 type  1   force =     0.03873336   -0.02925570    0.03414119
+     atom   16 type  1   force =     0.02721991   -0.11229809    0.03564564
+     The local contribution  to forces
+     atom    1 type  1   force =     0.01780984   -0.03775084   -0.02923159
+     atom    2 type  1   force =     0.03944083   -0.02881456    0.00759780
+     atom    3 type  1   force =     0.01065412   -0.02236589   -0.01801976
+     atom    4 type  1   force =     0.00484099    0.03826135   -0.02716588
+     atom    5 type  1   force =    -0.02832269    0.00138512   -0.00931360
+     atom    6 type  1   force =     0.05286620   -0.05905280   -0.00537932
+     atom    7 type  1   force =     0.08042820   -0.04584661   -0.02162175
+     atom    8 type  1   force =    -0.05441492    0.04567988   -0.02391925
+     atom    9 type  1   force =     0.10329106    0.09085054    0.03790853
+     atom   10 type  1   force =    -0.12621768    0.00627776   -0.04196547
+     atom   11 type  1   force =    -0.02286409   -0.08865960    0.02134331
+     atom   12 type  1   force =     0.03911495   -0.04981968    0.12214030
+     atom   13 type  1   force =    -0.12231991   -0.07242829    0.04247143
+     atom   14 type  1   force =     0.07049495    0.09043300    0.01027572
+     atom   15 type  1   force =    -0.03855386    0.02948107   -0.03099769
+     atom   16 type  1   force =    -0.02625377    0.10222831   -0.03409696
+     The core correction contribution to forces
+     atom    1 type  1   force =     0.00011993   -0.00054114   -0.00046356
+     atom    2 type  1   force =    -0.00011441   -0.00036508    0.00015020
+     atom    3 type  1   force =     0.00021152   -0.00044136   -0.00018421
+     atom    4 type  1   force =    -0.00020447    0.00103067    0.00000073
+     atom    5 type  1   force =    -0.00072086   -0.00016026   -0.00007385
+     atom    6 type  1   force =     0.00066972   -0.00004411   -0.00017025
+     atom    7 type  1   force =     0.00118395   -0.00076275    0.00001817
+     atom    8 type  1   force =    -0.00049079    0.00043125    0.00008335
+     atom    9 type  1   force =     0.00103083    0.00114284    0.00043075
+     atom   10 type  1   force =    -0.00085910    0.00045234   -0.00086437
+     atom   11 type  1   force =     0.00013884   -0.00087762   -0.00012395
+     atom   12 type  1   force =     0.00029650   -0.00069038    0.00156732
+     atom   13 type  1   force =    -0.00133075   -0.00146683    0.00095464
+     atom   14 type  1   force =     0.00097451    0.00098990   -0.00000459
+     atom   15 type  1   force =    -0.00052956   -0.00044470   -0.00075648
+     atom   16 type  1   force =    -0.00038404    0.00174509   -0.00056756
+     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 =     0.00000172    0.00000196   -0.00000002
+     atom    2 type  1   force =    -0.00000295   -0.00000056   -0.00000250
+     atom    3 type  1   force =    -0.00000380    0.00000013   -0.00000067
+     atom    4 type  1   force =     0.00000138    0.00000221    0.00000023
+     atom    5 type  1   force =    -0.00000160   -0.00000100   -0.00000015
+     atom    6 type  1   force =     0.00000365   -0.00000014    0.00000180
+     atom    7 type  1   force =     0.00000257    0.00000008    0.00000199
+     atom    8 type  1   force =    -0.00000325   -0.00000035    0.00000157
+     atom    9 type  1   force =     0.00000088    0.00000031   -0.00000223
+     atom   10 type  1   force =    -0.00000084    0.00000290    0.00000024
+     atom   11 type  1   force =    -0.00000184    0.00000071   -0.00000013
+     atom   12 type  1   force =     0.00000043   -0.00000244   -0.00000001
+     atom   13 type  1   force =     0.00000039    0.00000017    0.00000100
+     atom   14 type  1   force =     0.00000267    0.00000035   -0.00000206
+     atom   15 type  1   force =     0.00000178   -0.00000235    0.00000028
+     atom   16 type  1   force =    -0.00000109   -0.00000201    0.00000080
+
+     Total force =     0.094880     Total SCF correction =     0.000012
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.39s CPU      0.47s WALL (       1 calls)
+     electrons    :      8.23s CPU      9.36s 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      0.02s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      7.45s CPU      8.43s WALL (      10 calls)
+     sum_band     :      0.72s CPU      0.85s WALL (      10 calls)
+     v_of_rho     :      0.05s CPU      0.06s WALL (      11 calls)
+     mix_rho      :      0.01s CPU      0.01s WALL (      10 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.14s CPU      0.15s WALL (     308 calls)
+     init_us_2:cp :      0.14s CPU      0.15s WALL (     308 calls)
+     cegterg      :      7.13s CPU      8.10s WALL (     140 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.63s CPU      0.64s WALL (     647 calls)
+     h_psi        :      5.60s CPU      6.60s WALL (     661 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     507 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.63s CPU      0.70s WALL (     661 calls)
+     vloc_psi     :      4.15s CPU      5.07s WALL (     661 calls)
+     add_vuspsi   :      0.77s CPU      0.78s WALL (     661 calls)
+
+     General routines
+     calbec       :      0.69s CPU      0.76s WALL (     717 calls)
+     fft          :      0.03s CPU      0.04s WALL (     120 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      10 calls)
+     fftw         :      4.42s CPU      5.40s WALL (   35868 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :      8.78s CPU     10.04s WALL
+
+ 
+   This run was terminated on:  13: 4: 1   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-07/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-07/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:40:46 
+
+     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
+     14210 MiB available memory on the printing compute node when the environment starts
+ 
+
+     Reading xml data from directory:
+
+     ./diamond.save/
+
+     IMPORTANT: XC functional enforced from input :
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
+     Any further DFT definition will be discarded
+     Please, verify this is what you really want
+
+ 
+     Parallelization info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Min         188     188     52                 4813     4813     719
+     Max         189     189     53                 4816     4816     723
+     Sum        1507    1507    421                38517    38517    5769
+ 
+     Using Slab Decomposition
+ 
+     Reading collected, re-writing distributed wavefunctions
+
+     NLCC is present
+
+     call write_vscg
+     done write_vscg
+
+ 
+     write_vscg   :      0.00s CPU      0.00s WALL (       1 calls)
+ 
+     PW2BGW       :      0.06s CPU      0.08s WALL
+
+ 
+   This run was terminated on:  11:40:46   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-08/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-08/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-08/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-08/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-08/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-08/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+-8.254971963721245004e-03 8.861127539022651822e-01 1.785949664566446771e+00 2.677570497656532655e+00 1.776315556648244032e+00 2.690003560445598296e+00 3.566809835636274517e+00 4.455863410755208420e+00 5.193465136654417356e-03 8.957671166447189748e-01 1.785740923676643055e+00 2.667519900451501780e+00 1.798011434926399588e+00 2.667576522659898863e+00 3.588898027034796989e+00 4.452756070689090961e+00
+-3.213858415738182588e-03 8.835277954783645749e-01 1.778430567106412230e+00 2.660769154880318066e+00 -2.134471517909980725e-03 9.003265956541773862e-01 1.773474705218641700e+00 2.678477183887030044e+00 1.798827387977212311e+00 2.682151438195640392e+00 3.567125921724133786e+00 4.458995098885084829e+00 1.793092707110188311e+00 2.683973204645875299e+00 3.558917014865163875e+00 4.437511039910472022e+00
+4.129314540203450797e-03 8.941868715431755543e-01 -4.710383056025034716e-03 8.776753616955994541e-01 1.786609074511096962e+00 2.673650612986451236e+00 1.783314867497796996e+00 2.666977688857537387e+00 1.782412397372121093e+00 2.671237793566494823e+00 1.784476759843941274e+00 2.680229981193798405e+00 3.588531822274852345e+00 4.460583417195557843e+00 3.558602779297665997e+00 4.453492446926996529e+00

1_data_prepare/data/disp-08/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-08/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<02:39,  6.68it/s]
+ 20%|████████                                | 238/1184 [00:30<01:59,  7.92it/s]
+ 30%|████████████                            | 357/1184 [00:45<01:44,  7.93it/s]
+ 40%|████████████████                        | 476/1184 [01:00<01:29,  7.93it/s]
+ 50%|████████████████████                    | 595/1184 [01:17<01:16,  7.69it/s]
+ 60%|████████████████████████                | 714/1184 [01:31<01:00,  7.81it/s]
+ 70%|████████████████████████████▏           | 833/1184 [01:49<00:47,  7.40it/s]
+ 80%|████████████████████████████████▏       | 952/1184 [02:06<00:31,  7.34it/s]
+ 90%|████████████████████████████████████▏   | 1071/1184 [02:20<00:14,  7.65it/s]
+100%|████████████████████████████████████████| 1184/1184 [02:34<00:00,  7.64it/s]
+Done, elapsed time: 154.9s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:38
+

1_data_prepare/data/disp-08/scf/diamond.save/data-file-schema.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 4:11">This run was terminated on:  13: 4:11   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">-1.559963616171873E-02  -6.073312202770116E-03   7.803273555326626E-03</atom>
+        <atom name="C" index="2">1.674510418676538E+00   1.669625555216888E+00   1.689768289700043E+00</atom>
+        <atom name="C" index="3">1.011560881012673E+01   1.010139977523763E+01   1.347240481654946E+01</atom>
+        <atom name="C" index="4">5.059874914701108E+00   5.028124978361030E+00   1.658566058216424E+00</atom>
+        <atom name="C" index="5">3.356749909496020E+00  -4.033566585480844E-03   3.376201839095581E+00</atom>
+        <atom name="C" index="6">5.083369998238349E+00   1.701370686738566E+00   5.052467406242216E+00</atom>
+        <atom name="C" index="7">6.740293720983563E+00   3.351381478338888E+00   3.369976690049080E+00</atom>
+        <atom name="C" index="8">8.420361486335331E+00   5.061588303355940E+00   5.039857407201239E+00</atom>
+        <atom name="C" index="9">9.814226735890528E-03   3.399291105227420E+00   3.368271268677665E+00</atom>
+        <atom name="C" index="10">1.692754520148646E+00   5.068531637704237E+00   5.047907838355049E+00</atom>
+        <atom name="C" index="11">3.374561271785300E+00   6.740891037120802E+00   3.372172348367314E+00</atom>
+        <atom name="C" index="12">5.040882038614366E+00   8.426279519202399E+00   5.064900610214277E+00</atom>
+        <atom name="C" index="13">3.397749177432431E+00   3.388454128987854E+00   6.781342326570684E+00</atom>
+        <atom name="C" index="14">5.040989039080698E+00   5.071974277354643E+00   8.429281005804810E+00</atom>
+        <atom name="C" index="15">6.782034353271795E+00   6.725378451390876E+00   6.724784632230304E+00</atom>
+        <atom name="C" index="16">8.414489464640381E+00   8.385680531737181E+00   8.415881014053264E+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>3.739007183642992E-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">-1.559963616171873E-02  -6.073312202770116E-03   7.803273555326626E-03</atom>
+        <atom name="C" index="2">1.674510418676538E+00   1.669625555216888E+00   1.689768289700043E+00</atom>
+        <atom name="C" index="3">1.011560881012673E+01   1.010139977523763E+01   1.347240481654946E+01</atom>
+        <atom name="C" index="4">5.059874914701108E+00   5.028124978361030E+00   1.658566058216424E+00</atom>
+        <atom name="C" index="5">3.356749909496020E+00  -4.033566585480844E-03   3.376201839095581E+00</atom>
+        <atom name="C" index="6">5.083369998238349E+00   1.701370686738566E+00   5.052467406242216E+00</atom>
+        <atom name="C" index="7">6.740293720983563E+00   3.351381478338888E+00   3.369976690049080E+00</atom>
+        <atom name="C" index="8">8.420361486335331E+00   5.061588303355940E+00   5.039857407201239E+00</atom>
+        <atom name="C" index="9">9.814226735890528E-03   3.399291105227420E+00   3.368271268677665E+00</atom>
+        <atom name="C" index="10">1.692754520148646E+00   5.068531637704237E+00   5.047907838355049E+00</atom>
+        <atom name="C" index="11">3.374561271785300E+00   6.740891037120802E+00   3.372172348367314E+00</atom>
+        <atom name="C" index="12">5.040882038614366E+00   8.426279519202399E+00   5.064900610214277E+00</atom>
+        <atom name="C" index="13">3.397749177432431E+00   3.388454128987854E+00   6.781342326570684E+00</atom>
+        <atom name="C" index="14">5.040989039080698E+00   5.071974277354643E+00   8.429281005804810E+00</atom>
+        <atom name="C" index="15">6.782034353271795E+00   6.725378451390876E+00   6.724784632230304E+00</atom>
+        <atom name="C" index="16">8.414489464640381E+00   8.385680531737181E+00   8.415881014053264E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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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">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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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="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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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.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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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="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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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. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
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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   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.626944762909437E+01</etot>
+      <eband>1.029868371559828E+01</eband>
+      <ehart>7.728647392637756E+00</ehart>
+      <vtxc>-3.815466215921780E+01</vtxc>
+      <etxc>-3.471203563490236E+01</etxc>
+      <ewald>-1.022821346288537E+02</ewald>
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+    <partial label="sum_band:buf" calls="126">
+      <cpu>8.467999999997033E-03</cpu>
+      <wall>1.024246215820312E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="126">
+      <cpu>4.996799999999535E-02</cpu>
+      <wall>5.633115768432617E-02</wall>
+    </partial>
+    <partial label="ffts" calls="9">
+      <cpu>2.217999999998277E-03</cpu>
+      <wall>2.218961715698242E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="9">
+      <cpu>1.787000000000205E-03</cpu>
+      <wall>1.972675323486328E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="9">
+      <cpu>8.999000000001089E-03</cpu>
+      <wall>1.066875457763672E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.185289999999997E-01</cpu>
+      <wall>1.185610294342041E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.185220000000005E-01</cpu>
+      <wall>1.185529232025146E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.016499999999994E-01</cpu>
+      <wall>1.016838550567627E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.611000000000473E-03</cpu>
+      <wall>1.610994338989258E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>9.833000000000425E-03</cpu>
+      <wall>9.833812713623047E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.382000000000552E-03</cpu>
+      <wall>4.378080368041992E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 4:11"></closed>
+</qes:espresso>

1_data_prepare/data/disp-08/scf/diamond.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 4:11">This run was terminated on:  13: 4:11   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">-1.559963616171873E-02  -6.073312202770116E-03   7.803273555326626E-03</atom>
+        <atom name="C" index="2">1.674510418676538E+00   1.669625555216888E+00   1.689768289700043E+00</atom>
+        <atom name="C" index="3">1.011560881012673E+01   1.010139977523763E+01   1.347240481654946E+01</atom>
+        <atom name="C" index="4">5.059874914701108E+00   5.028124978361030E+00   1.658566058216424E+00</atom>
+        <atom name="C" index="5">3.356749909496020E+00  -4.033566585480844E-03   3.376201839095581E+00</atom>
+        <atom name="C" index="6">5.083369998238349E+00   1.701370686738566E+00   5.052467406242216E+00</atom>
+        <atom name="C" index="7">6.740293720983563E+00   3.351381478338888E+00   3.369976690049080E+00</atom>
+        <atom name="C" index="8">8.420361486335331E+00   5.061588303355940E+00   5.039857407201239E+00</atom>
+        <atom name="C" index="9">9.814226735890528E-03   3.399291105227420E+00   3.368271268677665E+00</atom>
+        <atom name="C" index="10">1.692754520148646E+00   5.068531637704237E+00   5.047907838355049E+00</atom>
+        <atom name="C" index="11">3.374561271785300E+00   6.740891037120802E+00   3.372172348367314E+00</atom>
+        <atom name="C" index="12">5.040882038614366E+00   8.426279519202399E+00   5.064900610214277E+00</atom>
+        <atom name="C" index="13">3.397749177432431E+00   3.388454128987854E+00   6.781342326570684E+00</atom>
+        <atom name="C" index="14">5.040989039080698E+00   5.071974277354643E+00   8.429281005804810E+00</atom>
+        <atom name="C" index="15">6.782034353271795E+00   6.725378451390876E+00   6.724784632230304E+00</atom>
+        <atom name="C" index="16">8.414489464640381E+00   8.385680531737181E+00   8.415881014053264E+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>3.739007183642992E-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">-1.559963616171873E-02  -6.073312202770116E-03   7.803273555326626E-03</atom>
+        <atom name="C" index="2">1.674510418676538E+00   1.669625555216888E+00   1.689768289700043E+00</atom>
+        <atom name="C" index="3">1.011560881012673E+01   1.010139977523763E+01   1.347240481654946E+01</atom>
+        <atom name="C" index="4">5.059874914701108E+00   5.028124978361030E+00   1.658566058216424E+00</atom>
+        <atom name="C" index="5">3.356749909496020E+00  -4.033566585480844E-03   3.376201839095581E+00</atom>
+        <atom name="C" index="6">5.083369998238349E+00   1.701370686738566E+00   5.052467406242216E+00</atom>
+        <atom name="C" index="7">6.740293720983563E+00   3.351381478338888E+00   3.369976690049080E+00</atom>
+        <atom name="C" index="8">8.420361486335331E+00   5.061588303355940E+00   5.039857407201239E+00</atom>
+        <atom name="C" index="9">9.814226735890528E-03   3.399291105227420E+00   3.368271268677665E+00</atom>
+        <atom name="C" index="10">1.692754520148646E+00   5.068531637704237E+00   5.047907838355049E+00</atom>
+        <atom name="C" index="11">3.374561271785300E+00   6.740891037120802E+00   3.372172348367314E+00</atom>
+        <atom name="C" index="12">5.040882038614366E+00   8.426279519202399E+00   5.064900610214277E+00</atom>
+        <atom name="C" index="13">3.397749177432431E+00   3.388454128987854E+00   6.781342326570684E+00</atom>
+        <atom name="C" index="14">5.040989039080698E+00   5.071974277354643E+00   8.429281005804810E+00</atom>
+        <atom name="C" index="15">6.782034353271795E+00   6.725378451390876E+00   6.724784632230304E+00</atom>
+        <atom name="C" index="16">8.414489464640381E+00   8.385680531737181E+00   8.415881014053264E+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>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
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+      </symmetry>
+      <symmetry>
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+      <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>
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+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
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+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
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+      <eband>1.029868371559828E+01</eband>
+      <ehart>7.728647392637756E+00</ehart>
+      <vtxc>-3.815466215921780E+01</vtxc>
+      <etxc>-3.471203563490236E+01</etxc>
+      <ewald>-1.022821346288537E+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>4.950272942860184E-01</fermi_energy>
+      <highestOccupiedLevel>4.950272942860184E-01</highestOccupiedLevel>
+      <starting_k_points>
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+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
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+   2.024376393074798E-01   2.202079938378034E-01   2.214572460779584E-01
+   2.248017738631654E-01   2.273236592427884E-01
+   2.729061901718265E-01   2.737124799098449E-01   2.806425748846504E-01
+   3.109311686490443E-01   3.138394024684537E-01
+   3.149954006811215E-01   3.201792404437198E-01   3.507483978750047E-01
+   3.517241988150171E-01   3.630289985216779E-01
+   3.663053985335249E-01   4.430858174069915E-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">
+  -2.244792701167631E-01  -1.972730762090904E-01  -1.963763671466514E-01
+  -1.188608925153795E-01  -1.146851549799450E-01
+  -2.693174130418791E-02  -2.144052332385992E-02  -2.039979741372410E-02
+   5.791223392962619E-02   6.012962913056892E-02
+   8.944109760865511E-02   1.463285119395972E-01   1.668146061191859E-01
+   1.728930171229307E-01   2.037243297321438E-01
+   2.047575433407248E-01   2.206184230970851E-01   2.227605387689912E-01
+   2.252772648650514E-01   2.270842970892608E-01
+   2.711997506206463E-01   2.731779679291623E-01   2.834523827434249E-01
+   3.122093001111695E-01   3.142547040690540E-01
+   3.177209362553662E-01   3.186992694647285E-01   3.476230672176714E-01
+   3.498658731008897E-01   3.657891222525601E-01
+   3.671555252127415E-01   4.389133111065194E-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">
+   9.078823277889178E-03   9.457245236832411E-04  -6.314180123038887E-03
+   5.566164615068478E-04   8.588759514452288E-03  -3.423368359007433E-04
+  -5.727240411452336E-03  -2.230311609213257E-03   2.041169600492934E-03
+  -3.687103789070172E-03   6.928440848858083E-03   1.142550841159575E-02
+   6.479117032208220E-03   8.523205039706629E-03  -1.937439649774677E-03
+  -1.489300482483072E-02  -5.869835143295794E-03   8.071497476851113E-03
+   1.806755115883811E-03   2.837423112310632E-03  -7.210054958418735E-03
+   6.096104414554944E-03  -9.929058372293985E-03   2.322994120173809E-03
+  -5.662978970283889E-03  -1.097652135432282E-02   3.456405460283635E-03
+   1.227755564889676E-03  -4.461364523034335E-03   8.458972321466071E-03
+   6.070542274195095E-04  -5.341168961977246E-03  -3.028079464980558E-03
+   1.306718039569694E-02   8.857615166463412E-04  -8.657342741243685E-03
+  -1.190721698556069E-02  -8.218255227402396E-03  -1.877450959800664E-02
+   1.236400518905364E-02  -3.252224638733054E-03   2.499301753589833E-03
+  -2.313247108936982E-02   5.714841501986307E-03   2.887171354082624E-03
+   1.372660439146485E-02   1.585458377262937E-02   5.100922872828149E-03
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>7.946546000000000E+00</cpu>
+      <wall>8.850376129150391E+00</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>4.395150000000000E-01</cpu>
+      <wall>4.856970310211182E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.298400000000000E-02</cpu>
+      <wall>1.583909988403320E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.155000000000003E-03</cpu>
+      <wall>1.241922378540039E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.851000000000000E-03</cpu>
+      <wall>3.851890563964844E-03</wall>
+    </partial>
+    <partial label="fft" calls="110">
+      <cpu>2.511900000000100E-02</cpu>
+      <wall>3.402090072631836E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="31597">
+      <cpu>1.860761999999958E+00</cpu>
+      <wall>2.234708547592163E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>7.026999999999999E-03</cpu>
+      <wall>1.001310348510742E-02</wall>
+    </partial>
+    <partial label="v_of_rho" calls="10">
+      <cpu>4.467800000000022E-02</cpu>
+      <wall>5.418515205383301E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="11">
+      <cpu>4.867299999999997E-02</cpu>
+      <wall>5.688047409057617E-02</wall>
+    </partial>
+    <partial label="v_h" calls="10">
+      <cpu>1.991999999999550E-03</cpu>
+      <wall>3.256082534790039E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>4.126550000000000E-01</cpu>
+      <wall>4.529919624328613E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="280">
+      <cpu>1.292959999999930E-01</cpu>
+      <wall>1.405334472656250E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="280">
+      <cpu>1.274620000000048E-01</cpu>
+      <wall>1.390151977539062E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>6.242000000000025E-03</cpu>
+      <wall>7.012605667114258E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>6.161000000000083E-03</cpu>
+      <wall>6.944894790649414E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.821160000000000E-01</cpu>
+      <wall>4.184246063232422E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.820249999999999E-01</cpu>
+      <wall>4.183409214019775E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.817949999999999E-01</cpu>
+      <wall>4.181013107299805E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>3.197420000000000E-01</cpu>
+      <wall>3.538868427276611E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="597">
+      <cpu>5.078857999999987E+00</cpu>
+      <wall>5.794930219650269E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="597">
+      <cpu>5.075644999999992E+00</cpu>
+      <wall>5.791806936264038E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="597">
+      <cpu>5.044693000000001E+00</cpu>
+      <wall>5.755741834640503E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="597">
+      <cpu>3.807393000000004E+00</cpu>
+      <wall>4.462765455245972E+00</wall>
+    </partial>
+    <partial label="fftw" calls="31478">
+      <cpu>4.049910999999950E+00</cpu>
+      <wall>4.751505136489868E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="597">
+      <cpu>5.628319999999967E-01</cpu>
+      <wall>6.082568168640137E-01</wall>
+    </partial>
+    <partial label="calbec" calls="653">
+      <cpu>6.113639999999982E-01</cpu>
+      <wall>6.575069427490234E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="597">
+      <cpu>6.670629999999971E-01</cpu>
+      <wall>6.780922412872314E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.702800000000000E-02</cpu>
+      <wall>2.911567687988281E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>2.289800000000003E-02</cpu>
+      <wall>2.298045158386230E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="583">
+      <cpu>5.621289999999917E-01</cpu>
+      <wall>5.713362693786621E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.181800000000000E-02</cpu>
+      <wall>1.182913780212402E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>7.366200000000000E+00</cpu>
+      <wall>8.213764905929565E+00</wall>
+    </partial>
+    <partial label="c_bands" calls="9">
+      <cpu>6.655497000000000E+00</cpu>
+      <wall>7.378723621368408E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="126">
+      <cpu>6.365134999999996E+00</cpu>
+      <wall>7.080449342727661E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="126">
+      <cpu>1.089000000000029E-01</cpu>
+      <wall>1.132521629333496E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="457">
+      <cpu>1.242849999999978E-01</cpu>
+      <wall>1.293208599090576E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="457">
+      <cpu>1.455699999999904E-02</cpu>
+      <wall>1.521968841552734E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="457">
+      <cpu>4.004979999999945E-01</cpu>
+      <wall>4.091627597808838E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="569">
+      <cpu>5.429990000000045E-01</cpu>
+      <wall>5.513997077941895E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="345">
+      <cpu>2.817710000000009E-01</cpu>
+      <wall>2.864089012145996E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="9">
+      <cpu>6.547260000000019E-01</cpu>
+      <wall>7.590222358703613E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="9">
+      <cpu>5.899999999936512E-05</cpu>
+      <wall>5.531311035156250E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="9">
+      <cpu>6.497159999999997E-01</cpu>
+      <wall>7.538309097290039E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="126">
+      <cpu>8.467999999997033E-03</cpu>
+      <wall>1.024246215820312E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="126">
+      <cpu>4.996799999999535E-02</cpu>
+      <wall>5.633115768432617E-02</wall>
+    </partial>
+    <partial label="ffts" calls="9">
+      <cpu>2.217999999998277E-03</cpu>
+      <wall>2.218961715698242E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="9">
+      <cpu>1.787000000000205E-03</cpu>
+      <wall>1.972675323486328E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="9">
+      <cpu>8.999000000001089E-03</cpu>
+      <wall>1.066875457763672E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.185289999999997E-01</cpu>
+      <wall>1.185610294342041E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.185220000000005E-01</cpu>
+      <wall>1.185529232025146E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.016499999999994E-01</cpu>
+      <wall>1.016838550567627E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.611000000000473E-03</cpu>
+      <wall>1.610994338989258E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>9.833000000000425E-03</cpu>
+      <wall>9.833812713623047E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.382000000000552E-03</cpu>
+      <wall>4.378080368041992E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 4:11"></closed>
+</qes:espresso>

1_data_prepare/data/disp-08/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     0.001285453896  -0.000127810346  -0.002186451490
+  C     0.124979242177   0.125703929148   0.122715682422
+  C     0.998285747053   1.000393708215   0.500293049764
+  C     0.120671996001   0.125382212650   0.625268333852
+  C     0.001143684658   0.499727937337  -0.001742078692
+  C     0.123909959176   0.625641656944   0.128494469260
+  C    -0.001404578487   0.501352677349   0.498594011163
+  C     0.124697429571   0.622983448076   0.626207304268
+  C     0.501268057542  -0.001572964042   0.003028939691
+  C     0.624841900473   0.124033287438   0.127092901858
+  C     0.499840448581   0.000433384048   0.500194853917
+  C     0.626815977361   0.124580149051   0.623252736332
+  C     0.502328721160   0.503707674852   0.000360571876
+  C     0.627555382962   0.622958612007   0.124890147278
+  C     0.494620376982   0.503025482726   0.503113577923
+  C     0.622126074992   0.626399983259   0.621919633658
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-08/scf/pw.out

@@ -0,0 +1,502 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 4: 2 
+
+     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
+     10696 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) = (  -0.0032729  -0.0012742   0.0016372  )
+         2           C   tau(   2) = (   0.3513184   0.3502935   0.3545195  )
+         3           C   tau(   3) = (   2.1222916   2.1193105   2.8265596  )
+         4           C   tau(   4) = (   1.0615802   1.0549189   0.3479732  )
+         5           C   tau(   5) = (   0.7042584  -0.0008463   0.7083394  )
+         6           C   tau(   6) = (   1.0665095   0.3569538   1.0600261  )
+         7           C   tau(   7) = (   1.4141382   0.7031320   0.7070334  )
+         8           C   tau(   8) = (   1.7666225   1.0619397   1.0573804  )
+         9           C   tau(   9) = (   0.0020591   0.7131837   0.7066756  )
+        10           C   tau(  10) = (   0.3551461   1.0633964   1.0590694  )
+        11           C   tau(  11) = (   0.7079952   1.4142635   0.7074940  )
+        12           C   tau(  12) = (   1.0575954   1.7678641   1.0626346  )
+        13           C   tau(  13) = (   0.7128601   0.7109100   1.4227503  )
+        14           C   tau(  14) = (   1.0576179   1.0641187   1.7684938  )
+        15           C   tau(  15) = (   1.4228955   1.4110089   1.4108843  )
+        16           C   tau(  16) = (   1.7653905   1.7593463   1.7656825  )
+
+     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              =    -192.47583188 Ry
+     estimated scf accuracy    <       0.86148670 Ry
+
+     iteration #  2     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.35E-03,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        1.9 secs
+
+     total energy              =    -192.52632737 Ry
+     estimated scf accuracy    <       0.02997938 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.68E-05,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        2.9 secs
+
+     total energy              =    -192.53815581 Ry
+     estimated scf accuracy    <       0.00066546 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              =    -192.53887301 Ry
+     estimated scf accuracy    <       0.00008848 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.38E-07,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        5.0 secs
+
+     total energy              =    -192.53889242 Ry
+     estimated scf accuracy    <       0.00000468 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  7.31E-09,  avg # of iterations =  4.9
+
+     total cpu time spent up to now is        6.0 secs
+
+     total energy              =    -192.53889508 Ry
+     estimated scf accuracy    <       0.00000140 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.20E-09,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        6.7 secs
+
+     total energy              =    -192.53889523 Ry
+     estimated scf accuracy    <       0.00000006 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  9.85E-11,  avg # of iterations =  5.0
+
+     total cpu time spent up to now is        7.8 secs
+
+     total energy              =    -192.53889526 Ry
+     estimated scf accuracy    <          6.1E-09 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  9.58E-12,  avg # of iterations =  4.1
+
+     total cpu time spent up to now is        8.7 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1338  -2.4083  -2.3658  -2.3615  -2.3151  -0.0895  -0.0456  -0.0361
+     0.0144   0.4724   0.5554   0.5761   0.5932   0.6267   0.7009   6.9907
+     7.0112   7.0445   7.0630   7.0735   7.1022  10.4179  10.4491  10.4866
+    10.5505  10.5904  10.6124  10.6380  10.7055  13.2510  13.4017  13.4704
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3677  -5.1204  -2.4360  -2.3808  -2.3363  -1.5873  -1.5270  -1.4761
+     1.2806   1.3202   1.3915   3.0668   3.1137   3.1876   3.9849   5.6617
+     5.7054   5.7581   7.6582   7.7227   7.7366   8.3153   8.3659   8.4399
+     9.3260   9.3911   9.4186   9.6498  10.9691  11.1142  12.2731  12.4246
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1130  -4.1197  -3.4952  -3.4710  -3.4256  -3.3982   1.0913   1.1070
+     1.1266   1.1530   2.7613   2.7844   2.8445   2.8664   5.5183   5.5298
+     5.5576   5.5690   6.1755   7.6239   7.6426   7.7133   7.7394   8.0196
+     8.0703  10.3162  10.3774  10.4030  10.4570  10.7645  10.8727  11.1470
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1083  -5.3688  -5.3435  -3.1823  -3.1729  -0.7307  -0.5846  -0.5564
+     1.5734   1.6358   2.4364   3.9845   4.6167   4.6230   5.5512   5.5679
+     6.0234   6.0428   6.1251   6.1824   7.3792   7.4341   7.7125   8.5233
+     8.5803   8.6242   8.6410   9.4660   9.5150   9.9531   9.9865  11.9372
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3676  -5.1199  -2.4238  -2.3924  -2.3528  -1.5718  -1.5354  -1.4865
+     1.3101   1.3438   1.3881   3.1105   3.1485   3.2068   3.9481   5.6098
+     5.6497   5.7003   7.6957   7.7381   7.7575   8.2649   8.3092   8.3840
+     9.3763   9.4366   9.4572   9.5714  11.0316  11.0820  12.3697  12.4242
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3676  -5.1201  -2.4415  -2.3954  -2.3194  -1.5901  -1.5379  -1.4565
+     1.2512   1.3565   1.3815   3.0427   3.1330   3.1941   3.9845   5.6570
+     5.7078   5.7573   7.6724   7.6961   7.7449   8.3058   8.3746   8.4452
+     9.3472   9.3734   9.4381   9.6317  10.9702  11.0982  12.2773  12.4360
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3677  -5.1204  -2.4283  -2.3857  -2.3316  -1.5863  -1.5330  -1.4699
+     1.2604   1.3347   1.3716   3.0369   3.1130   3.1730   4.0022   5.6900
+     5.7365   5.7852   7.6630   7.6921   7.7258   8.3508   8.3960   8.4643
+     9.3002   9.3534   9.3886   9.6921  10.9807  11.0887  12.2707  12.3889
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1131  -4.1189  -3.4852  -3.4652  -3.4393  -3.4014   1.0575   1.0934
+     1.1466   1.1847   2.7623   2.7985   2.8324   2.8617   5.5038   5.5154
+     5.5688   5.5834   6.1705   7.6212   7.6713   7.6939   7.7240   8.0405
+     8.0588  10.3304  10.3687  10.3985  10.4827  10.7738  10.8254  11.1701
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1129  -4.1190  -3.5309  -3.4764  -3.4112  -3.3705   1.0232   1.1039
+     1.1417   1.2120   2.7191   2.7857   2.8584   2.8924   5.4797   5.5220
+     5.5654   5.6062   6.1689   7.5956   7.6465   7.7137   7.7526   8.0266
+     8.0731  10.3091  10.3718  10.4024  10.4868  10.7595  10.8585  11.1634
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1072  -5.3719  -5.3421  -3.1853  -3.1744  -0.7073  -0.6079  -0.5718
+     1.6361   1.6736   2.3815   3.9649   4.6853   4.6957   5.4667   5.5016
+     6.0370   6.0501   6.0963   6.1558   7.4316   7.4612   7.6165   8.4718
+     8.5294   8.5885   8.6940   9.5474   9.5742   9.8736   9.9634  12.0579
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1076  -5.3903  -5.3224  -3.1908  -3.1681  -0.7227  -0.5855  -0.5746
+     1.6366   1.6407   2.3982   3.9761   4.6451   4.6860   5.5128   5.5168
+     6.0009   6.0437   6.0937   6.1991   7.4253   7.4325   7.6503   8.5022
+     8.5515   8.5885   8.6777   9.4792   9.6069   9.8713   9.9893  12.0203
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1076  -5.3921  -5.3204  -3.2131  -3.1440  -0.7405  -0.6065  -0.5277
+     1.5713   1.6733   2.4146   3.9769   4.5976   4.6898   5.4808   5.5801
+     6.0111   6.0328   6.1370   6.1926   7.3741   7.4525   7.6873   8.4941
+     8.5457   8.6331   8.6682   9.4754   9.5404   9.9334   9.9883  11.9786
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1074  -5.3672  -5.3465  -3.2198  -3.1390  -0.7283  -0.5934  -0.5653
+     1.6373   1.6738   2.3787   3.9667   4.6342   4.7453   5.4756   5.5086
+     5.9922   6.0262   6.1172   6.1858   7.4262   7.4481   7.6367   8.4609
+     8.5400   8.5715   8.7125   9.5444   9.5709   9.8785   9.9677  12.0570
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1084  -5.3681  -5.3437  -3.2344  -3.1207  -0.7329  -0.5834  -0.5551
+     1.5759   1.6362   2.4338   3.9818   4.5393   4.7047   5.5436   5.5717
+     6.0033   6.0616   6.1301   6.1793   7.3797   7.4336   7.7131   8.4956
+     8.5513   8.6456   8.6722   9.4593   9.5203   9.9536   9.9908  11.9434
+
+     highest occupied level (ev):    13.4704
+
+!    total energy              =    -192.53889526 Ry
+     estimated scf accuracy    <          7.5E-11 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.99215048 Ry
+     hartree contribution      =      15.45729479 Ry
+     xc contribution           =     -69.42407127 Ry
+     ewald contribution        =    -204.56426926 Ry
+
+     convergence has been achieved in   9 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =     0.01815765    0.00189145   -0.01262836
+     atom    2 type  1   force =     0.00111323    0.01717752   -0.00068467
+     atom    3 type  1   force =    -0.01145448   -0.00446062    0.00408234
+     atom    4 type  1   force =    -0.00737421    0.01385688    0.02285102
+     atom    5 type  1   force =     0.01295823    0.01704641   -0.00387488
+     atom    6 type  1   force =    -0.02978601   -0.01173967    0.01614299
+     atom    7 type  1   force =     0.00361351    0.00567485   -0.01442011
+     atom    8 type  1   force =     0.01219221   -0.01985812    0.00464599
+     atom    9 type  1   force =    -0.01132596   -0.02195304    0.00691281
+     atom   10 type  1   force =     0.00245551   -0.00892273    0.01691794
+     atom   11 type  1   force =     0.00121411   -0.01068234   -0.00605616
+     atom   12 type  1   force =     0.02613436    0.00177152   -0.01731469
+     atom   13 type  1   force =    -0.02381443   -0.01643651   -0.03754902
+     atom   14 type  1   force =     0.02472801   -0.00650445    0.00499860
+     atom   15 type  1   force =    -0.04626494    0.01142968    0.00577434
+     atom   16 type  1   force =     0.02745321    0.03170917    0.01020185
+     The non-local contrib.  to forces
+     atom    1 type  1   force =     0.01524045    0.00348541   -0.00697495
+     atom    2 type  1   force =     0.00505482    0.01419571   -0.00201049
+     atom    3 type  1   force =    -0.00335734   -0.00017187    0.00211893
+     atom    4 type  1   force =    -0.00358217    0.01343031    0.01699080
+     atom    5 type  1   force =     0.00920449    0.00653471   -0.00636389
+     atom    6 type  1   force =    -0.02110578   -0.01359238    0.00851939
+     atom    7 type  1   force =     0.00172491    0.00574308   -0.00602541
+     atom    8 type  1   force =     0.00673374   -0.01055638    0.00762394
+     atom    9 type  1   force =    -0.00761742   -0.01891358    0.00499256
+     atom   10 type  1   force =    -0.00296648   -0.00668881    0.00975559
+     atom   11 type  1   force =    -0.00304600   -0.00775274   -0.00372848
+     atom   12 type  1   force =     0.01575702   -0.00182796   -0.01290310
+     atom   13 type  1   force =    -0.01623684   -0.01125437   -0.03191573
+     atom   14 type  1   force =     0.01729857   -0.01095985    0.00151584
+     atom   15 type  1   force =    -0.03304981    0.01112008    0.01013131
+     atom   16 type  1   force =     0.01976407    0.02733067    0.00801941
+     The ionic contribution  to forces
+     atom    1 type  1   force =     0.00177038   -0.00974012    0.00613529
+     atom    2 type  1   force =    -0.01228785    0.06263827    0.02146023
+     atom    3 type  1   force =    -0.11511978   -0.01248813    0.03082328
+     atom    4 type  1   force =    -0.02651566    0.01701528    0.10428133
+     atom    5 type  1   force =     0.05798058    0.12597495    0.06753924
+     atom    6 type  1   force =    -0.17076669   -0.00542168    0.02619605
+     atom    7 type  1   force =     0.04249324    0.06034823   -0.07880151
+     atom    8 type  1   force =     0.02142278   -0.10194199   -0.03096333
+     atom    9 type  1   force =    -0.00801272   -0.09127317    0.03328030
+     atom   10 type  1   force =     0.06178015   -0.10915693    0.09553692
+     atom   11 type  1   force =     0.14569823   -0.03352291   -0.04432620
+     atom   12 type  1   force =     0.13199723   -0.02748557   -0.05237775
+     atom   13 type  1   force =    -0.12378956   -0.10030639   -0.09378519
+     atom   14 type  1   force =     0.07661135    0.09036803    0.01154587
+     atom   15 type  1   force =    -0.13719925    0.01721607   -0.05788289
+     atom   16 type  1   force =     0.05393756    0.11777607   -0.03866167
+     The local contribution  to forces
+     atom    1 type  1   force =     0.00181471    0.00822838   -0.01217368
+     atom    2 type  1   force =     0.00855869   -0.05874542   -0.02034065
+     atom    3 type  1   force =     0.10581215    0.00830582   -0.02867847
+     atom    4 type  1   force =     0.02238792   -0.01596074   -0.09701483
+     atom    5 type  1   force =    -0.05332415   -0.11456626   -0.06479499
+     atom    6 type  1   force =     0.16022124    0.00646967   -0.01810392
+     atom    7 type  1   force =    -0.03993932   -0.05972334    0.06960900
+     atom    8 type  1   force =    -0.01548548    0.09129665    0.02810145
+     atom    9 type  1   force =     0.00369293    0.08703329   -0.03111730
+     atom   10 type  1   force =    -0.05614478    0.10628170   -0.08721436
+     atom   11 type  1   force =    -0.14070102    0.03007868    0.04135819
+     atom   12 type  1   force =    -0.12007734    0.03076999    0.04725164
+     atom   13 type  1   force =     0.11472697    0.09394747    0.08636435
+     atom   14 type  1   force =    -0.06772698   -0.08534612   -0.00786576
+     atom   15 type  1   force =     0.12160049   -0.01662235    0.05369735
+     atom   16 type  1   force =    -0.04523947   -0.11156236    0.04115589
+     The core correction contribution to forces
+     atom    1 type  1   force =    -0.00066866   -0.00008025    0.00038464
+     atom    2 type  1   force =    -0.00021438   -0.00090957    0.00020520
+     atom    3 type  1   force =     0.00120985   -0.00010593   -0.00018041
+     atom    4 type  1   force =     0.00033451   -0.00062715   -0.00140700
+     atom    5 type  1   force =    -0.00090205   -0.00089676   -0.00025600
+     atom    6 type  1   force =     0.00186704    0.00080550   -0.00046661
+     atom    7 type  1   force =    -0.00066665   -0.00069454    0.00079881
+     atom    8 type  1   force =    -0.00047983    0.00134359   -0.00011359
+     atom    9 type  1   force =     0.00061076    0.00120124   -0.00024543
+     atom   10 type  1   force =    -0.00021390    0.00064249   -0.00116197
+     atom   11 type  1   force =    -0.00073870    0.00051436    0.00063892
+     atom   12 type  1   force =    -0.00154250    0.00031530    0.00071406
+     atom   13 type  1   force =     0.00148794    0.00117643    0.00178828
+     atom   14 type  1   force =    -0.00145263   -0.00056850   -0.00019835
+     atom   15 type  1   force =     0.00238409   -0.00028544   -0.00016949
+     atom   16 type  1   force =    -0.00100855   -0.00183774   -0.00031165
+     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 =     0.00000071   -0.00000198    0.00000029
+     atom    2 type  1   force =     0.00000189   -0.00000148    0.00000099
+     atom    3 type  1   force =     0.00000059   -0.00000052   -0.00000104
+     atom    4 type  1   force =     0.00000114   -0.00000083    0.00000068
+     atom    5 type  1   force =    -0.00000069   -0.00000024    0.00000073
+     atom    6 type  1   force =    -0.00000188   -0.00000080   -0.00000195
+     atom    7 type  1   force =     0.00000127    0.00000141   -0.00000105
+     atom    8 type  1   force =     0.00000094    0.00000001   -0.00000252
+     atom    9 type  1   force =     0.00000044   -0.00000083    0.00000264
+     atom   10 type  1   force =     0.00000046   -0.00000119    0.00000171
+     atom   11 type  1   force =     0.00000154    0.00000027    0.00000137
+     atom   12 type  1   force =    -0.00000011   -0.00000025    0.00000042
+     atom   13 type  1   force =    -0.00000301    0.00000034   -0.00000078
+     atom   14 type  1   force =    -0.00000236    0.00000198    0.00000096
+     atom   15 type  1   force =    -0.00000052    0.00000131   -0.00000199
+     atom   16 type  1   force =    -0.00000047    0.00000251   -0.00000019
+
+     Total force =     0.116467     Total SCF correction =     0.000009
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.44s CPU      0.49s WALL (       1 calls)
+     electrons    :      7.37s CPU      8.21s WALL (       1 calls)
+     forces       :      0.12s CPU      0.12s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.41s 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      :      6.66s CPU      7.38s WALL (       9 calls)
+     sum_band     :      0.65s CPU      0.76s WALL (       9 calls)
+     v_of_rho     :      0.04s CPU      0.05s WALL (      10 calls)
+     mix_rho      :      0.01s CPU      0.01s WALL (       9 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.13s CPU      0.14s WALL (     280 calls)
+     init_us_2:cp :      0.13s CPU      0.14s WALL (     280 calls)
+     cegterg      :      6.37s CPU      7.08s WALL (     126 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.56s CPU      0.57s WALL (     583 calls)
+     h_psi        :      5.08s CPU      5.79s WALL (     597 calls)
+     g_psi        :      0.01s CPU      0.02s WALL (     457 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.56s CPU      0.61s WALL (     597 calls)
+     vloc_psi     :      3.81s CPU      4.46s WALL (     597 calls)
+     add_vuspsi   :      0.67s CPU      0.68s WALL (     597 calls)
+
+     General routines
+     calbec       :      0.61s CPU      0.66s WALL (     653 calls)
+     fft          :      0.03s CPU      0.03s WALL (     110 calls)
+     ffts         :      0.00s CPU      0.00s WALL (       9 calls)
+     fftw         :      4.05s CPU      4.75s WALL (   31478 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :      7.97s CPU      8.92s WALL
+
+ 
+   This run was terminated on:  13: 4:11   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-08/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-08/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:40:54 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     8 processors
+
+     MPI processes distributed on     1 nodes
+     R & G space division:  proc/nbgrp/npool/nimage =       8
+     14167 MiB available memory on the printing compute node when the environment starts
+ 
+
+     Reading xml data from directory:
+
+     ./diamond.save/
+
+     IMPORTANT: XC functional enforced from input :
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
+     Any further DFT definition will be discarded
+     Please, verify this is what you really want
+
+ 
+     Parallelization info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Min         188     188     52                 4813     4813     719
+     Max         189     189     53                 4816     4816     723
+     Sum        1507    1507    421                38517    38517    5769
+ 
+     Using Slab Decomposition
+ 
+     Reading collected, re-writing distributed wavefunctions
+
+     NLCC is present
+
+     call write_vscg
+     done write_vscg
+
+ 
+     write_vscg   :      0.00s CPU      0.00s WALL (       1 calls)
+ 
+     PW2BGW       :      0.06s CPU      0.08s WALL
+
+ 
+   This run was terminated on:  11:40:54   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-09/scf/diamond.save/data-file-schema.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 4:24">This run was terminated on:  13: 4:24   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">-1.434552819993609E-02   2.842030670436452E-03   6.458251951920654E-03</atom>
+        <atom name="C" index="2">1.720617759236172E+00   1.703123676339258E+00   1.674261369724949E+00</atom>
+        <atom name="C" index="3">1.009400203612183E+01   1.012027553792363E+01   1.345635735868358E+01</atom>
+        <atom name="C" index="4">5.090099361124117E+00   5.077777994468370E+00   1.676297133955278E+00</atom>
+        <atom name="C" index="5">3.337952986924141E+00   2.558447990857696E-02   3.368162048244649E+00</atom>
+        <atom name="C" index="6">5.078881144608028E+00   1.655032952854273E+00   5.044163260047800E+00</atom>
+        <atom name="C" index="7">6.740752166792804E+00   3.371214342169101E+00   3.361821532833136E+00</atom>
+        <atom name="C" index="8">8.437586501909374E+00   5.035314704293253E+00   5.052799224104318E+00</atom>
+        <atom name="C" index="9">2.273257976938670E-03   3.380048022643700E+00   3.383774109849880E+00</atom>
+        <atom name="C" index="10">1.663910613427631E+00   5.026499250207537E+00   5.079634399074174E+00</atom>
+        <atom name="C" index="11">3.376606362302335E+00   6.726508729632606E+00   3.399639061682445E+00</atom>
+        <atom name="C" index="12">5.057675740202083E+00   8.448101830968417E+00   5.056765720800741E+00</atom>
+        <atom name="C" index="13">3.409269029444491E+00   3.403497672028948E+00   6.735948334678562E+00</atom>
+        <atom name="C" index="14">5.073849836469851E+00   5.067685644321982E+00   8.451679732082052E+00</atom>
+        <atom name="C" index="15">6.722418664544509E+00   6.753617568875473E+00   6.760654399229807E+00</atom>
+        <atom name="C" index="16">8.392580984551396E+00   8.403455998835517E+00   8.387280440890834E+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>1.218771132457331E-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">-1.434552819993609E-02   2.842030670436452E-03   6.458251951920654E-03</atom>
+        <atom name="C" index="2">1.720617759236172E+00   1.703123676339258E+00   1.674261369724949E+00</atom>
+        <atom name="C" index="3">1.009400203612183E+01   1.012027553792363E+01   1.345635735868358E+01</atom>
+        <atom name="C" index="4">5.090099361124117E+00   5.077777994468370E+00   1.676297133955278E+00</atom>
+        <atom name="C" index="5">3.337952986924141E+00   2.558447990857696E-02   3.368162048244649E+00</atom>
+        <atom name="C" index="6">5.078881144608028E+00   1.655032952854273E+00   5.044163260047800E+00</atom>
+        <atom name="C" index="7">6.740752166792804E+00   3.371214342169101E+00   3.361821532833136E+00</atom>
+        <atom name="C" index="8">8.437586501909374E+00   5.035314704293253E+00   5.052799224104318E+00</atom>
+        <atom name="C" index="9">2.273257976938670E-03   3.380048022643700E+00   3.383774109849880E+00</atom>
+        <atom name="C" index="10">1.663910613427631E+00   5.026499250207537E+00   5.079634399074174E+00</atom>
+        <atom name="C" index="11">3.376606362302335E+00   6.726508729632606E+00   3.399639061682445E+00</atom>
+        <atom name="C" index="12">5.057675740202083E+00   8.448101830968417E+00   5.056765720800741E+00</atom>
+        <atom name="C" index="13">3.409269029444491E+00   3.403497672028948E+00   6.735948334678562E+00</atom>
+        <atom name="C" index="14">5.073849836469851E+00   5.067685644321982E+00   8.451679732082052E+00</atom>
+        <atom name="C" index="15">6.722418664544509E+00   6.753617568875473E+00   6.760654399229807E+00</atom>
+        <atom name="C" index="16">8.392580984551396E+00   8.403455998835517E+00   8.387280440890834E+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>
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+        <rotation rank="2" dims="           3           3">
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+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="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=" 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=" 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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+        </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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+        </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>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
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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="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="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="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="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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+        </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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+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">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>
+        <rotation rank="2" dims="           3           3">
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+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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+      </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>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
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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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+      </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>
+        <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>
+        <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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+      </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>-9.626721878171855E+01</etot>
+      <eband>1.029836792548605E+01</eband>
+      <ehart>7.731187406371461E+00</ehart>
+      <vtxc>-3.815475312365619E+01</vtxc>
+      <etxc>-3.471212932064816E+01</etxc>
+      <ewald>-1.022770224796635E+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>4.980231454041207E-01</fermi_energy>
+      <highestOccupiedLevel>4.980231454041207E-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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+  -8.586810179705640E-02  -8.468717163592254E-02
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+   3.933072852856191E-01   4.874452029019489E-01
+   4.899509219103264E-01   4.980231454041207E-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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+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
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+      <wall>1.929521560668945E-02</wall>
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+    <partial label="mix_rho" calls="11">
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+    <partial label="ions" calls="1">
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+    <partial label="forces" calls="1">
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+    <partial label="frc_us" calls="1">
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+      <wall>1.002249717712402E-01</wall>
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+    <partial label="frc_lc" calls="1">
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+    <partial label="frc_cc" calls="1">
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+      <wall>9.860992431640625E-03</wall>
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+    <partial label="frc_scc" calls="1">
+      <cpu>4.373000000001070E-03</cpu>
+      <wall>4.367828369140625E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 4:24"></closed>
+</qes:espresso>

1_data_prepare/data/disp-14/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-14/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-14/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-14/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
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+0 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-14/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-14/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+1.593186625551099023e-02 8.904921302307183817e-01 1.766575352570539215e+00 2.670981187588832739e+00 1.791731704692192340e+00 2.662299210572601105e+00 3.564404084201844736e+00 4.456022761447069769e+00 -2.309345301514900695e-03 9.030156497141654803e-01 1.809233596872480199e+00 2.675008747415170252e+00 1.777763378793918880e+00 2.669815750575677882e+00 3.564450225540519046e+00 4.469665065653648739e+00
+-5.112156762836530567e-03 8.923072485527284714e-01 1.798795502043449845e+00 2.665128954538992900e+00 7.331796708580917699e-04 8.883921524374641665e-01 1.768468569333771390e+00 2.648281131876565997e+00 1.790462062500378648e+00 2.672561111378585430e+00 3.567592182053927363e+00 4.460730844751185309e+00 1.778031409448100009e+00 2.668121540462700114e+00 3.582039927590614514e+00 4.471210849058629755e+00
+-9.896048198114452965e-03 9.026919146085835566e-01 -1.580078986354297235e-03 8.752014327206093514e-01 1.770600389867983848e+00 2.691940213527325820e+00 1.781042568216446131e+00 2.674707049620810295e+00 1.801989559796077556e+00 2.664184739202387409e+00 1.783639291776314861e+00 2.673806394167145939e+00 3.566672465012419302e+00 4.459814299418302319e+00 3.540490299646952277e+00 4.438016094828799218e+00

1_data_prepare/data/disp-14/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-14/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<02:41,  6.57it/s]
+ 20%|████████                                | 238/1184 [00:31<02:01,  7.82it/s]
+ 30%|████████████                            | 357/1184 [00:46<01:45,  7.82it/s]
+ 40%|████████████████                        | 476/1184 [01:01<01:30,  7.85it/s]
+ 50%|████████████████████                    | 595/1184 [01:17<01:17,  7.63it/s]
+ 60%|████████████████████████                | 714/1184 [01:32<01:00,  7.78it/s]
+ 70%|████████████████████████████▏           | 833/1184 [01:50<00:47,  7.37it/s]
+ 80%|████████████████████████████████▏       | 952/1184 [02:07<00:31,  7.30it/s]
+ 90%|████████████████████████████████████▏   | 1071/1184 [02:21<00:14,  7.60it/s]
+100%|████████████████████████████████████████| 1184/1184 [02:36<00:00,  7.58it/s]
+Done, elapsed time: 156.2s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:39
+

1_data_prepare/data/disp-14/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: 5:25">This run was terminated on:  13: 5:25   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">3.010686384585861E-02  -9.660576177895378E-03  -1.870082079113777E-02</atom>
+        <atom name="C" index="2">1.682786240525400E+00   1.686216317034233E+00   1.705840491755144E+00</atom>
+        <atom name="C" index="3">1.007899666663938E+01   1.013988392477454E+01   1.347832023392180E+01</atom>
+        <atom name="C" index="4">5.047422923335829E+00   5.036363805665617E+00   1.653891010006765E+00</atom>
+        <atom name="C" index="5">3.385882207165555E+00   1.385508776628129E-03   3.345949809535971E+00</atom>
+        <atom name="C" index="6">5.031016364571871E+00   1.678817857632470E+00   5.087029742157430E+00</atom>
+        <atom name="C" index="7">6.735747509653279E+00   3.341921252583633E+00   3.365682666738596E+00</atom>
+        <atom name="C" index="8">8.420662615500405E+00   5.004526035070386E+00   5.054463782147105E+00</atom>
+        <atom name="C" index="9">-4.364030142528485E-03   3.383482931149246E+00   3.405266743917889E+00</atom>
+        <atom name="C" index="10">1.706452262440987E+00   5.050408546593143E+00   5.034579497278611E+00</atom>
+        <atom name="C" index="11">3.418955990014727E+00   6.741772141445977E+00   3.370589763083022E+00</atom>
+        <atom name="C" index="12">5.055033908350259E+00   8.429559603507881E+00   5.052761790008796E+00</atom>
+        <atom name="C" index="13">3.359485896825677E+00   3.359992401354558E+00   6.740034128127177E+00</atom>
+        <atom name="C" index="14">5.045220566567749E+00   5.042018973459968E+00   8.427827583849723E+00</atom>
+        <atom name="C" index="15">6.735834704146308E+00   6.769074423600282E+00   6.690557006288096E+00</atom>
+        <atom name="C" index="16">8.446442834132933E+00   8.449363941413310E+00   8.386634947209723E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>11</n_scf_steps>
+        <scf_error>2.908068116308910E-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">3.010686384585861E-02  -9.660576177895378E-03  -1.870082079113777E-02</atom>
+        <atom name="C" index="2">1.682786240525400E+00   1.686216317034233E+00   1.705840491755144E+00</atom>
+        <atom name="C" index="3">1.007899666663938E+01   1.013988392477454E+01   1.347832023392180E+01</atom>
+        <atom name="C" index="4">5.047422923335829E+00   5.036363805665617E+00   1.653891010006765E+00</atom>
+        <atom name="C" index="5">3.385882207165555E+00   1.385508776628129E-03   3.345949809535971E+00</atom>
+        <atom name="C" index="6">5.031016364571871E+00   1.678817857632470E+00   5.087029742157430E+00</atom>
+        <atom name="C" index="7">6.735747509653279E+00   3.341921252583633E+00   3.365682666738596E+00</atom>
+        <atom name="C" index="8">8.420662615500405E+00   5.004526035070386E+00   5.054463782147105E+00</atom>
+        <atom name="C" index="9">-4.364030142528485E-03   3.383482931149246E+00   3.405266743917889E+00</atom>
+        <atom name="C" index="10">1.706452262440987E+00   5.050408546593143E+00   5.034579497278611E+00</atom>
+        <atom name="C" index="11">3.418955990014727E+00   6.741772141445977E+00   3.370589763083022E+00</atom>
+        <atom name="C" index="12">5.055033908350259E+00   8.429559603507881E+00   5.052761790008796E+00</atom>
+        <atom name="C" index="13">3.359485896825677E+00   3.359992401354558E+00   6.740034128127177E+00</atom>
+        <atom name="C" index="14">5.045220566567749E+00   5.042018973459968E+00   8.427827583849723E+00</atom>
+        <atom name="C" index="15">6.735834704146308E+00   6.769074423600282E+00   6.690557006288096E+00</atom>
+        <atom name="C" index="16">8.446442834132933E+00   8.449363941413310E+00   8.386634947209723E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
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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>-9.626762219656503E+01</etot>
+      <eband>1.029826034202418E+01</eband>
+      <ehart>7.731607810026984E+00</ehart>
+      <vtxc>-3.815479665239464E+01</vtxc>
+      <etxc>-3.471215795411698E+01</etxc>
+      <ewald>-1.022769145176407E+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>4.958827716478632E-01</fermi_energy>
+      <highestOccupiedLevel>4.958827716478632E-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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+   3.954158297259934E-01   4.880444357447126E-01
+   4.909044413137178E-01   4.958827716478632E-01
+        </eigenvalues>
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+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
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+        </k_point>
+        <npw>4813</npw>
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+        </eigenvalues>
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+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+  -1.100013549144528E-02   2.329284350304971E-03   8.600538219546507E-03
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+  -1.082382062338146E-02  -1.719593542715073E-02   1.505484184906338E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>9.743838999999999E+00</cpu>
+      <wall>1.117975401878357E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.959710000000000E-01</cpu>
+      <wall>4.888720512390137E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.133600000000000E-02</cpu>
+      <wall>1.535296440124512E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.266000000000003E-03</cpu>
+      <wall>1.267194747924805E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>4.039000000000001E-03</cpu>
+      <wall>4.040002822875977E-03</wall>
+    </partial>
+    <partial label="fft" calls="130">
+      <cpu>3.244500000000983E-02</cpu>
+      <wall>4.319691658020020E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="39245">
+      <cpu>2.645108999999970E+00</cpu>
+      <wall>3.313745021820068E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>8.900999999999999E-03</cpu>
+      <wall>9.786128997802734E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="12">
+      <cpu>5.826000000000064E-02</cpu>
+      <wall>6.899166107177734E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="13">
+      <cpu>6.016799999999911E-02</cpu>
+      <wall>7.055902481079102E-02</wall>
+    </partial>
+    <partial label="v_h" calls="12">
+      <cpu>3.431999999998325E-03</cpu>
+      <wall>3.776073455810547E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.692350000000000E-01</cpu>
+      <wall>4.571061134338379E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="336">
+      <cpu>1.498309999999936E-01</cpu>
+      <wall>1.665847301483154E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="336">
+      <cpu>1.478149999999925E-01</cpu>
+      <wall>1.647632122039795E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>3.942999999999863E-03</cpu>
+      <wall>6.323814392089844E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>3.892000000000007E-03</cpu>
+      <wall>6.256580352783203E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.515609999999999E-01</cpu>
+      <wall>4.266967773437500E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.514969999999999E-01</cpu>
+      <wall>4.266228675842285E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.513240000000000E-01</cpu>
+      <wall>4.264063835144043E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.963720000000000E-01</cpu>
+      <wall>3.705158233642578E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="721">
+      <cpu>6.340816000000006E+00</cpu>
+      <wall>7.510426521301270E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="721">
+      <cpu>6.337033000000025E+00</cpu>
+      <wall>7.506648540496826E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="721">
+      <cpu>6.300506000000007E+00</cpu>
+      <wall>7.463716030120850E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="721">
+      <cpu>4.773342999999992E+00</cpu>
+      <wall>5.865443229675293E+00</wall>
+    </partial>
+    <partial label="fftw" calls="39104">
+      <cpu>5.094182999999994E+00</cpu>
+      <wall>6.267228603363037E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="721">
+      <cpu>6.849840000000160E-01</cpu>
+      <wall>7.474172115325928E-01</wall>
+    </partial>
+    <partial label="calbec" calls="777">
+      <cpu>7.265720000000080E-01</cpu>
+      <wall>7.913565635681152E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="721">
+      <cpu>8.331950000000035E-01</cpu>
+      <wall>8.426249027252197E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.418000000000003E-02</cpu>
+      <wall>2.509498596191406E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>2.079599999999993E-02</cpu>
+      <wall>2.081322669982910E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="707">
+      <cpu>7.084849999999889E-01</cpu>
+      <wall>7.193899154663086E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.621000000000102E-03</cpu>
+      <wall>9.664058685302734E-03</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>9.208614000000001E+00</cpu>
+      <wall>1.053571701049805E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="11">
+      <cpu>8.325962000000001E+00</cpu>
+      <wall>9.469923257827759E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="154">
+      <cpu>7.976225000000007E+00</cpu>
+      <wall>9.107571125030518E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="154">
+      <cpu>1.055469999999978E-01</cpu>
+      <wall>1.059179306030273E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="553">
+      <cpu>1.549079999999989E-01</cpu>
+      <wall>1.613857746124268E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="553">
+      <cpu>1.905299999999066E-02</cpu>
+      <wall>2.011728286743164E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="553">
+      <cpu>4.416000000000029E-01</cpu>
+      <wall>4.517340660095215E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="693">
+      <cpu>6.922789999999921E-01</cpu>
+      <wall>7.023050785064697E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="432">
+      <cpu>3.635369999999956E-01</cpu>
+      <wall>3.660678863525391E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="11">
+      <cpu>8.088920000000002E-01</cpu>
+      <wall>9.788949489593506E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="11">
+      <cpu>7.500000000071338E-05</cpu>
+      <wall>7.128715515136719E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="11">
+      <cpu>8.022230000000015E-01</cpu>
+      <wall>9.720923900604248E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="154">
+      <cpu>1.024899999999818E-02</cpu>
+      <wall>1.254343986511230E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="154">
+      <cpu>6.227799999999561E-02</cpu>
+      <wall>6.886959075927734E-02</wall>
+    </partial>
+    <partial label="ffts" calls="11">
+      <cpu>2.887999999996893E-03</cpu>
+      <wall>2.984523773193359E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="11">
+      <cpu>2.515000000000711E-03</cpu>
+      <wall>2.528429031372070E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="11">
+      <cpu>1.513200000000303E-02</cpu>
+      <wall>1.513099670410156E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.174669999999995E-01</cpu>
+      <wall>1.194860935211182E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.174569999999999E-01</cpu>
+      <wall>1.194770336151123E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.006019999999985E-01</cpu>
+      <wall>1.026129722595215E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.492000000000715E-03</cpu>
+      <wall>1.495122909545898E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>9.543999999999997E-03</cpu>
+      <wall>9.555101394653320E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.544000000000992E-03</cpu>
+      <wall>4.547119140625000E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 5:25"></closed>
+</qes:espresso>

1_data_prepare/data/disp-14/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: 5:25">This run was terminated on:  13: 5:25   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">3.010686384585861E-02  -9.660576177895378E-03  -1.870082079113777E-02</atom>
+        <atom name="C" index="2">1.682786240525400E+00   1.686216317034233E+00   1.705840491755144E+00</atom>
+        <atom name="C" index="3">1.007899666663938E+01   1.013988392477454E+01   1.347832023392180E+01</atom>
+        <atom name="C" index="4">5.047422923335829E+00   5.036363805665617E+00   1.653891010006765E+00</atom>
+        <atom name="C" index="5">3.385882207165555E+00   1.385508776628129E-03   3.345949809535971E+00</atom>
+        <atom name="C" index="6">5.031016364571871E+00   1.678817857632470E+00   5.087029742157430E+00</atom>
+        <atom name="C" index="7">6.735747509653279E+00   3.341921252583633E+00   3.365682666738596E+00</atom>
+        <atom name="C" index="8">8.420662615500405E+00   5.004526035070386E+00   5.054463782147105E+00</atom>
+        <atom name="C" index="9">-4.364030142528485E-03   3.383482931149246E+00   3.405266743917889E+00</atom>
+        <atom name="C" index="10">1.706452262440987E+00   5.050408546593143E+00   5.034579497278611E+00</atom>
+        <atom name="C" index="11">3.418955990014727E+00   6.741772141445977E+00   3.370589763083022E+00</atom>
+        <atom name="C" index="12">5.055033908350259E+00   8.429559603507881E+00   5.052761790008796E+00</atom>
+        <atom name="C" index="13">3.359485896825677E+00   3.359992401354558E+00   6.740034128127177E+00</atom>
+        <atom name="C" index="14">5.045220566567749E+00   5.042018973459968E+00   8.427827583849723E+00</atom>
+        <atom name="C" index="15">6.735834704146308E+00   6.769074423600282E+00   6.690557006288096E+00</atom>
+        <atom name="C" index="16">8.446442834132933E+00   8.449363941413310E+00   8.386634947209723E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>11</n_scf_steps>
+        <scf_error>2.908068116308910E-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>
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+        <atom name="C" index="2">1.682786240525400E+00   1.686216317034233E+00   1.705840491755144E+00</atom>
+        <atom name="C" index="3">1.007899666663938E+01   1.013988392477454E+01   1.347832023392180E+01</atom>
+        <atom name="C" index="4">5.047422923335829E+00   5.036363805665617E+00   1.653891010006765E+00</atom>
+        <atom name="C" index="5">3.385882207165555E+00   1.385508776628129E-03   3.345949809535971E+00</atom>
+        <atom name="C" index="6">5.031016364571871E+00   1.678817857632470E+00   5.087029742157430E+00</atom>
+        <atom name="C" index="7">6.735747509653279E+00   3.341921252583633E+00   3.365682666738596E+00</atom>
+        <atom name="C" index="8">8.420662615500405E+00   5.004526035070386E+00   5.054463782147105E+00</atom>
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+        <atom name="C" index="10">1.706452262440987E+00   5.050408546593143E+00   5.034579497278611E+00</atom>
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+        <atom name="C" index="13">3.359485896825677E+00   3.359992401354558E+00   6.740034128127177E+00</atom>
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+        <atom name="C" index="15">6.735834704146308E+00   6.769074423600282E+00   6.690557006288096E+00</atom>
+        <atom name="C" index="16">8.446442834132933E+00   8.449363941413310E+00   8.386634947209723E+00</atom>
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+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
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+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
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+      <functional>PBE</functional>
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+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
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+      <etxc>-3.471215795411698E+01</etxc>
+      <ewald>-1.022769145176407E+02</ewald>
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+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
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+      <nelec>6.400000000000000E+01</nelec>
+      <num_of_atomic_wfc>64</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
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+      <highestOccupiedLevel>4.958827716478632E-01</highestOccupiedLevel>
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+  -1.741915165925352E-03   3.626276330394705E-03  -3.037056436001094E-03
+  -5.492290031414699E-03   2.574048890367112E-02  -1.187650754748437E-02
+   1.858449084241712E-03  -4.110437287846272E-03  -1.781616360377138E-02
+  -1.417790360360249E-03   7.253142741562402E-03   5.970791718671969E-03
+  -1.597852297484668E-02  -1.551983710154048E-04  -1.333648000061958E-02
+  -1.549004792686365E-03   4.262741451501268E-03   1.138865815187892E-03
+   7.640047662842939E-03   7.642764353767969E-03  -1.063929473974332E-03
+   8.599708455503877E-03   1.203303050104961E-02  -5.191520786849979E-03
+   4.852038559406286E-03  -1.758647145282226E-02   1.899736312247320E-02
+  -1.082382062338146E-02  -1.719593542715073E-02   1.505484184906338E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>9.743838999999999E+00</cpu>
+      <wall>1.117975401878357E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.959710000000000E-01</cpu>
+      <wall>4.888720512390137E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.133600000000000E-02</cpu>
+      <wall>1.535296440124512E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.266000000000003E-03</cpu>
+      <wall>1.267194747924805E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>4.039000000000001E-03</cpu>
+      <wall>4.040002822875977E-03</wall>
+    </partial>
+    <partial label="fft" calls="130">
+      <cpu>3.244500000000983E-02</cpu>
+      <wall>4.319691658020020E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="39245">
+      <cpu>2.645108999999970E+00</cpu>
+      <wall>3.313745021820068E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>8.900999999999999E-03</cpu>
+      <wall>9.786128997802734E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="12">
+      <cpu>5.826000000000064E-02</cpu>
+      <wall>6.899166107177734E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="13">
+      <cpu>6.016799999999911E-02</cpu>
+      <wall>7.055902481079102E-02</wall>
+    </partial>
+    <partial label="v_h" calls="12">
+      <cpu>3.431999999998325E-03</cpu>
+      <wall>3.776073455810547E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.692350000000000E-01</cpu>
+      <wall>4.571061134338379E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="336">
+      <cpu>1.498309999999936E-01</cpu>
+      <wall>1.665847301483154E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="336">
+      <cpu>1.478149999999925E-01</cpu>
+      <wall>1.647632122039795E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>3.942999999999863E-03</cpu>
+      <wall>6.323814392089844E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>3.892000000000007E-03</cpu>
+      <wall>6.256580352783203E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.515609999999999E-01</cpu>
+      <wall>4.266967773437500E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.514969999999999E-01</cpu>
+      <wall>4.266228675842285E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.513240000000000E-01</cpu>
+      <wall>4.264063835144043E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.963720000000000E-01</cpu>
+      <wall>3.705158233642578E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="721">
+      <cpu>6.340816000000006E+00</cpu>
+      <wall>7.510426521301270E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="721">
+      <cpu>6.337033000000025E+00</cpu>
+      <wall>7.506648540496826E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="721">
+      <cpu>6.300506000000007E+00</cpu>
+      <wall>7.463716030120850E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="721">
+      <cpu>4.773342999999992E+00</cpu>
+      <wall>5.865443229675293E+00</wall>
+    </partial>
+    <partial label="fftw" calls="39104">
+      <cpu>5.094182999999994E+00</cpu>
+      <wall>6.267228603363037E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="721">
+      <cpu>6.849840000000160E-01</cpu>
+      <wall>7.474172115325928E-01</wall>
+    </partial>
+    <partial label="calbec" calls="777">
+      <cpu>7.265720000000080E-01</cpu>
+      <wall>7.913565635681152E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="721">
+      <cpu>8.331950000000035E-01</cpu>
+      <wall>8.426249027252197E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.418000000000003E-02</cpu>
+      <wall>2.509498596191406E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>2.079599999999993E-02</cpu>
+      <wall>2.081322669982910E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="707">
+      <cpu>7.084849999999889E-01</cpu>
+      <wall>7.193899154663086E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.621000000000102E-03</cpu>
+      <wall>9.664058685302734E-03</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>9.208614000000001E+00</cpu>
+      <wall>1.053571701049805E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="11">
+      <cpu>8.325962000000001E+00</cpu>
+      <wall>9.469923257827759E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="154">
+      <cpu>7.976225000000007E+00</cpu>
+      <wall>9.107571125030518E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="154">
+      <cpu>1.055469999999978E-01</cpu>
+      <wall>1.059179306030273E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="553">
+      <cpu>1.549079999999989E-01</cpu>
+      <wall>1.613857746124268E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="553">
+      <cpu>1.905299999999066E-02</cpu>
+      <wall>2.011728286743164E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="553">
+      <cpu>4.416000000000029E-01</cpu>
+      <wall>4.517340660095215E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="693">
+      <cpu>6.922789999999921E-01</cpu>
+      <wall>7.023050785064697E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="432">
+      <cpu>3.635369999999956E-01</cpu>
+      <wall>3.660678863525391E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="11">
+      <cpu>8.088920000000002E-01</cpu>
+      <wall>9.788949489593506E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="11">
+      <cpu>7.500000000071338E-05</cpu>
+      <wall>7.128715515136719E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="11">
+      <cpu>8.022230000000015E-01</cpu>
+      <wall>9.720923900604248E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="154">
+      <cpu>1.024899999999818E-02</cpu>
+      <wall>1.254343986511230E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="154">
+      <cpu>6.227799999999561E-02</cpu>
+      <wall>6.886959075927734E-02</wall>
+    </partial>
+    <partial label="ffts" calls="11">
+      <cpu>2.887999999996893E-03</cpu>
+      <wall>2.984523773193359E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="11">
+      <cpu>2.515000000000711E-03</cpu>
+      <wall>2.528429031372070E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="11">
+      <cpu>1.513200000000303E-02</cpu>
+      <wall>1.513099670410156E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.174669999999995E-01</cpu>
+      <wall>1.194860935211182E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.174569999999999E-01</cpu>
+      <wall>1.194770336151123E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.006019999999985E-01</cpu>
+      <wall>1.026129722595215E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.492000000000715E-03</cpu>
+      <wall>1.495122909545898E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>9.543999999999997E-03</cpu>
+      <wall>9.555101394653320E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.544000000000992E-03</cpu>
+      <wall>4.547119140625000E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 5:25"></closed>
+</qes:espresso>

1_data_prepare/data/disp-14/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    -0.004336987838   0.001562654167   0.002903806799
+  C     0.126788202062   0.126279337940   0.123368021410
+  C     1.004294935591   0.995262093008   0.499993122496
+  C     0.121859994425   0.123500654098   0.625302594935
+  C    -0.002859284436   0.499242909612   0.003064829620
+  C     0.128684210258   0.625994852050   0.120374425292
+  C    -0.002087601158   0.501398666299   0.497873575497
+  C     0.121525850940   0.628321934688   0.620913491245
+  C     0.503891361074   0.001292143538  -0.001939563023
+  C     0.621492879690   0.125405001137   0.127753297235
+  C     0.496495357335   0.003543693105   0.503670660142
+  C     0.625109124525   0.124486164480   0.625446201410
+  C     0.499991659371   0.499916517612  -0.001524765458
+  C     0.624911703415   0.625386671207   0.123089850320
+  C     0.498749650123   0.493818418819   0.505466758592
+  C     0.622310328158   0.621876971442   0.631183042160
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-14/scf/pw.out

@@ -0,0 +1,520 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 5:13 
+
+     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
+     10413 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) = (   0.0063165  -0.0020268  -0.0039235  )
+         2           C   tau(   2) = (   0.3530547   0.3537743   0.3578915  )
+         3           C   tau(   3) = (   2.1146102   2.1273846   2.8278007  )
+         4           C   tau(   4) = (   1.0589677   1.0566475   0.3469924  )
+         5           C   tau(   5) = (   0.7103704   0.0002907   0.7019925  )
+         6           C   tau(   6) = (   1.0555256   0.3522221   1.0672774  )
+         7           C   tau(   7) = (   1.4131844   0.7011472   0.7061325  )
+         8           C   tau(   8) = (   1.7666857   1.0499678   1.0604449  )
+         9           C   tau(   9) = (  -0.0009156   0.7098670   0.7144374  )
+        10           C   tau(  10) = (   0.3580199   1.0595941   1.0562731  )
+        11           C   tau(  11) = (   0.7173094   1.4144483   0.7071620  )
+        12           C   tau(  12) = (   1.0605645   1.7685523   1.0600878  )
+        13           C   tau(  13) = (   0.7048324   0.7049386   1.4140837  )
+        14           C   tau(  14) = (   1.0585056   1.0578339   1.7681889  )
+        15           C   tau(  15) = (   1.4132026   1.4201765   1.4037032  )
+        16           C   tau(  16) = (   1.7720945   1.7727073   1.7595466  )
+
+     number of k points=    14
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0740741
+        k(    2) = (   0.1178511   0.1178511  -0.1178511), wk =   0.1481481
+        k(    3) = (   0.2357023   0.0000000   0.0000000), wk =   0.1481481
+        k(    4) = (  -0.0000000  -0.2357023   0.2357023), wk =   0.1481481
+        k(    5) = (  -0.1178511  -0.1178511  -0.1178511), wk =   0.1481481
+        k(    6) = (  -0.1178511   0.1178511   0.1178511), wk =   0.1481481
+        k(    7) = (   0.1178511  -0.1178511   0.1178511), wk =   0.1481481
+        k(    8) = (   0.0000000   0.2357023   0.0000000), wk =   0.1481481
+        k(    9) = (   0.0000000   0.0000000   0.2357023), wk =   0.1481481
+        k(   10) = (   0.0000000   0.2357023   0.2357023), wk =   0.1481481
+        k(   11) = (  -0.2357023   0.0000000  -0.2357023), wk =   0.1481481
+        k(   12) = (   0.2357023   0.0000000  -0.2357023), wk =   0.1481481
+        k(   13) = (   0.2357023   0.2357023   0.0000000), wk =   0.1481481
+        k(   14) = (  -0.2357023   0.2357023   0.0000000), wk =   0.1481481
+
+     Dense  grid:    38517 G-vectors     FFT dimensions: (  48,  48,  48)
+
+     Estimated max dynamical RAM per process >      10.30 MB
+
+     Estimated total dynamical RAM >      82.36 MB
+
+     Initial potential from superposition of free atoms
+
+     starting charge      63.9993, renormalised to      64.0000
+     Starting wfcs are   64 randomized atomic wfcs
+
+     total cpu time spent up to now is        0.5 secs
+
+     Self-consistent Calculation
+
+     iteration #  1     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-02,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        1.4 secs
+
+     total energy              =    -192.47199556 Ry
+     estimated scf accuracy    <       0.86183015 Ry
+
+     iteration #  2     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.35E-03,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        2.0 secs
+
+     total energy              =    -192.52266268 Ry
+     estimated scf accuracy    <       0.02998342 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.68E-05,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        2.9 secs
+
+     total energy              =    -192.53449469 Ry
+     estimated scf accuracy    <       0.00066965 Ry
+
+     iteration #  4     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.05E-06,  avg # of iterations =  5.4
+
+     total cpu time spent up to now is        4.2 secs
+
+     total energy              =    -192.53521994 Ry
+     estimated scf accuracy    <       0.00008491 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.33E-07,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        5.1 secs
+
+     total energy              =    -192.53524133 Ry
+     estimated scf accuracy    <       0.00000562 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  8.78E-09,  avg # of iterations =  4.4
+
+     total cpu time spent up to now is        6.2 secs
+
+     total energy              =    -192.53524419 Ry
+     estimated scf accuracy    <       0.00000057 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  8.98E-10,  avg # of iterations =  3.9
+
+     total cpu time spent up to now is        7.1 secs
+
+     total energy              =    -192.53524438 Ry
+     estimated scf accuracy    <       0.00000002 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  3.03E-11,  avg # of iterations =  5.3
+
+     total cpu time spent up to now is        8.3 secs
+
+     total energy              =    -192.53524439 Ry
+     estimated scf accuracy    <       0.00000001 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.26E-11,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        9.1 secs
+
+     total energy              =    -192.53524439 Ry
+     estimated scf accuracy    <          3.2E-10 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.97E-13,  avg # of iterations =  5.0
+
+     total cpu time spent up to now is       10.3 secs
+
+     total energy              =    -192.53524439 Ry
+     estimated scf accuracy    <          2.6E-10 Ry
+
+     iteration # 11     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.00E-13,  avg # of iterations =  2.2
+
+     total cpu time spent up to now is       11.0 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1355  -2.4787  -2.3780  -2.3190  -2.2856  -0.1016  -0.0694  -0.0344
+     0.0410   0.4506   0.5190   0.5774   0.6211   0.6567   0.7067   6.9803
+     7.0156   7.0316   7.0432   7.0867   7.1271  10.3696  10.4390  10.4758
+    10.4981  10.6070  10.6350  10.6631  10.7598  13.2804  13.3582  13.4937
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3697  -5.1235  -2.4408  -2.3917  -2.3174  -1.5850  -1.5392  -1.4652
+     1.2670   1.3159   1.3730   3.0471   3.0905   3.1677   4.0092   5.6749
+     5.7453   5.8148   7.6659   7.6851   7.7108   8.3124   8.4103   8.5235
+     9.3201   9.3292   9.3733   9.7058  11.0036  11.0597  12.2899  12.3617
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1150  -4.1217  -3.5678  -3.4488  -3.4370  -3.3410   1.0677   1.1006
+     1.1228   1.1856   2.7061   2.7957   2.8237   2.9312   5.5032   5.5251
+     5.5531   5.5745   6.1747   7.5598   7.6428   7.6927   7.8024   8.0326
+     8.0828  10.2888  10.3584  10.4148  10.4999  10.7822  10.8388  11.1829
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1116  -5.4000  -5.3149  -3.1951  -3.1651  -0.7575  -0.5714  -0.5435
+     1.5892   1.6402   2.4168   3.9724   4.6319   4.6451   5.5004   5.5758
+     5.9694   6.0290   6.1461   6.2306   7.3869   7.4196   7.7091   8.4483
+     8.5795   8.6257   8.6971   9.4460   9.5756   9.9064  10.0198  11.9658
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3695  -5.1232  -2.4691  -2.3789  -2.3244  -1.6161  -1.5167  -1.4556
+     1.2729   1.3291   1.4203   3.0488   3.1510   3.2326   3.9603   5.6064
+     5.6699   5.7308   7.6926   7.7180   7.7530   8.2494   8.3324   8.4309
+     9.3652   9.4075   9.4344   9.6149  10.9989  11.1058  12.3353  12.4527
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3696  -5.1236  -2.4634  -2.3633  -2.3314  -1.5961  -1.5109  -1.4865
+     1.2854   1.3206   1.3829   3.0734   3.1263   3.1698   3.9868   5.6808
+     5.6992   5.7391   7.6437   7.6868   7.7903   8.3076   8.3776   8.4219
+     9.3034   9.3672   9.4583   9.6672  10.9775  11.1053  12.2787  12.4345
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3697  -5.1230  -2.4695  -2.3696  -2.3239  -1.6133  -1.5159  -1.4685
+     1.2865   1.3138   1.4144   3.0656   3.1299   3.2183   3.9684   5.6098
+     5.6821   5.7512   7.6825   7.7192   7.7498   8.2314   8.3613   8.4438
+     9.3506   9.4098   9.4429   9.6123  10.9877  11.1204  12.3054  12.4417
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1153  -4.1199  -3.5495  -3.4880  -3.4282  -3.3292   1.0284   1.0899
+     1.1298   1.2269   2.7397   2.7680   2.7914   2.9509   5.4938   5.5133
+     5.5739   5.5902   6.1775   7.6001   7.6289   7.6817   7.8070   8.0123
+     8.0758  10.2628  10.3470  10.4175  10.5446  10.7585  10.8747  11.1498
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1152  -4.1210  -3.5712  -3.4659  -3.4172  -3.3394   1.0134   1.1107
+     1.1439   1.2032   2.6994   2.7978   2.8214   2.9405   5.4854   5.5229
+     5.5594   5.5991   6.1753   7.5571   7.6603   7.6800   7.8046   8.0462
+     8.0579  10.2751  10.3360  10.4353  10.4932  10.8050  10.8410  11.1741
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1097  -5.3992  -5.3190  -3.2032  -3.1581  -0.7344  -0.6038  -0.5438
+     1.6022   1.6826   2.3911   3.9612   4.6607   4.6934   5.4538   5.5481
+     5.9950   6.0309   6.1335   6.1787   7.3950   7.4591   7.6503   8.4428
+     8.5297   8.6255   8.7015   9.5078   9.6033   9.8922   9.9723  12.0435
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1094  -5.4190  -5.2979  -3.2398  -3.1222  -0.7177  -0.6272  -0.5499
+     1.6315   1.6918   2.3747   3.9613   4.6062   4.7836   5.4230   5.5189
+     6.0185   6.0500   6.0846   6.1951   7.4214   7.4657   7.6148   8.4113
+     8.5096   8.6422   8.7209   9.4656   9.6401   9.9110   9.9528  12.0729
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1116  -5.4156  -5.2985  -3.2091  -3.1492  -0.7301  -0.6269  -0.5148
+     1.5709   1.6279   2.4377   3.9812   4.5912   4.6354   5.4830   5.6352
+     6.0082   6.0587   6.0901   6.2374   7.3847   7.4111   7.7234   8.4720
+     8.5947   8.6236   8.6995   9.4031   9.5687   9.9251  10.0258  11.9267
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1106  -5.4094  -5.3064  -3.2271  -3.1326  -0.7202  -0.5974  -0.5631
+     1.6087   1.6364   2.4156   3.9687   4.5766   4.7189   5.5139   5.5358
+     6.0228   6.0486   6.0974   6.1962   7.4104   7.4344   7.6840   8.4656
+     8.5169   8.6674   8.6846   9.4253   9.6115   9.8989  10.0135  11.9872
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1107  -5.4088  -5.3072  -3.2170  -3.1432  -0.7528  -0.6080  -0.5216
+     1.5862   1.6863   2.3962   3.9658   4.6298   4.7059   5.4425   5.5873
+     5.9723   6.0172   6.1422   6.2077   7.3862   7.4536   7.6767   8.4221
+     8.5659   8.6293   8.6871   9.4881   9.5832   9.8974   9.9929  12.0221
+
+     highest occupied level (ev):    13.4937
+
+!    total energy              =    -192.53524439 Ry
+     estimated scf accuracy    <          5.8E-12 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.97968493 Ry
+     hartree contribution      =      15.46321562 Ry
+     xc contribution           =     -69.42431591 Ry
+     ewald contribution        =    -204.55382904 Ry
+
+     convergence has been achieved in  11 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =    -0.02200027    0.00465857    0.01720108
+     atom    2 type  1   force =    -0.00163199   -0.00007227   -0.01416366
+     atom    3 type  1   force =     0.01734124   -0.03657365    0.00735662
+     atom    4 type  1   force =     0.02267610    0.01528814    0.02163107
+     atom    5 type  1   force =    -0.01805330   -0.01445723    0.02662750
+     atom    6 type  1   force =     0.02977443   -0.01186436   -0.03633302
+     atom    7 type  1   force =    -0.00348383    0.00725255   -0.00607411
+     atom    8 type  1   force =    -0.01098458    0.05148098   -0.02375302
+     atom    9 type  1   force =     0.00371690   -0.00822087   -0.03563233
+     atom   10 type  1   force =    -0.00283558    0.01450629    0.01194158
+     atom   11 type  1   force =    -0.03195705   -0.00031040   -0.02667296
+     atom   12 type  1   force =    -0.00309801    0.00852548    0.00227773
+     atom   13 type  1   force =     0.01528010    0.01528553   -0.00212786
+     atom   14 type  1   force =     0.01719942    0.02406606   -0.01038304
+     atom   15 type  1   force =     0.00970408   -0.03517294    0.03799473
+     atom   16 type  1   force =    -0.02164764   -0.03439187    0.03010968
+     The non-local contrib.  to forces
+     atom    1 type  1   force =    -0.02337309    0.00437877    0.01418759
+     atom    2 type  1   force =     0.00268291   -0.00118730   -0.01720867
+     atom    3 type  1   force =     0.02174181   -0.02759191   -0.00024354
+     atom    4 type  1   force =     0.00983232    0.01177271    0.02014390
+     atom    5 type  1   force =    -0.01672242   -0.00812451    0.02038507
+     atom    6 type  1   force =     0.02496632   -0.00519677   -0.03384696
+     atom    7 type  1   force =     0.00460134    0.01358295   -0.00517120
+     atom    8 type  1   force =    -0.00487166    0.03747950   -0.00788775
+     atom    9 type  1   force =     0.00703279   -0.00702153   -0.03067489
+     atom   10 type  1   force =    -0.00893425    0.00626157    0.01605698
+     atom   11 type  1   force =    -0.03153820   -0.00127961   -0.01279667
+     atom   12 type  1   force =     0.00437135    0.00098309   -0.00520020
+     atom   13 type  1   force =     0.01499257    0.00588641   -0.00469726
+     atom   14 type  1   force =     0.00604959    0.01521147   -0.00337219
+     atom   15 type  1   force =     0.00362147   -0.02454386    0.03128551
+     atom   16 type  1   force =    -0.01482931   -0.02142721    0.01926363
+     The ionic contribution  to forces
+     atom    1 type  1   force =     0.04094204    0.03516557    0.02371424
+     atom    2 type  1   force =    -0.07057822    0.01378536   -0.00754369
+     atom    3 type  1   force =     0.00601918   -0.14509176    0.06124260
+     atom    4 type  1   force =     0.10453690    0.01995207    0.03805284
+     atom    5 type  1   force =    -0.02056932   -0.02686316    0.05504886
+     atom    6 type  1   force =     0.08484443   -0.04677179   -0.04440766
+     atom    7 type  1   force =    -0.08939300   -0.07526918   -0.01886339
+     atom    8 type  1   force =    -0.07292497    0.14565924   -0.11148226
+     atom    9 type  1   force =    -0.00336889    0.05000702   -0.13607058
+     atom   10 type  1   force =     0.06383736    0.14100616   -0.08504735
+     atom   11 type  1   force =    -0.12320122    0.01632821   -0.08935761
+     atom   12 type  1   force =    -0.14290627    0.06499270    0.06900988
+     atom   13 type  1   force =     0.09632554    0.14631112   -0.02526969
+     atom   14 type  1   force =     0.19322743    0.06593536   -0.09604061
+     atom   15 type  1   force =     0.03123879   -0.15742692    0.17240217
+     atom   16 type  1   force =    -0.09802978   -0.24772002    0.19461227
+     The local contribution  to forces
+     atom    1 type  1   force =    -0.04028070   -0.03469742   -0.01997955
+     atom    2 type  1   force =     0.06586610   -0.01235862    0.00991314
+     atom    3 type  1   force =    -0.00916209    0.13373975   -0.05342692
+     atom    4 type  1   force =    -0.09055671   -0.01589172   -0.03570416
+     atom    5 type  1   force =     0.01821760    0.01994771   -0.04724286
+     atom    6 type  1   force =    -0.07884266    0.03971925    0.04054822
+     atom    7 type  1   force =     0.08082842    0.06907845    0.01755089
+     atom    8 type  1   force =     0.06636888   -0.12899858    0.09438950
+     atom    9 type  1   force =     0.00023989   -0.05144588    0.12940423
+     atom   10 type  1   force =    -0.05747165   -0.13209123    0.08130461
+     atom   11 type  1   force =     0.12082432   -0.01518659    0.07442328
+     atom   12 type  1   force =     0.13456661   -0.05640425   -0.06125038
+     atom   13 type  1   force =    -0.09504314   -0.13555729    0.02727185
+     atom   14 type  1   force =    -0.18077372   -0.05648917    0.08809022
+     atom   15 type  1   force =    -0.02472774    0.14494359   -0.16357742
+     atom   16 type  1   force =     0.09029697    0.23248132   -0.18193171
+     The core correction contribution to forces
+     atom    1 type  1   force =     0.00071107   -0.00018933   -0.00072160
+     atom    2 type  1   force =     0.00039804   -0.00031147    0.00067587
+     atom    3 type  1   force =    -0.00125670    0.00237063   -0.00021559
+     atom    4 type  1   force =    -0.00113647   -0.00054581   -0.00086248
+     atom    5 type  1   force =     0.00102106    0.00058281   -0.00156310
+     atom    6 type  1   force =    -0.00119439    0.00038455    0.00137299
+     atom    7 type  1   force =     0.00047940   -0.00013983    0.00040874
+     atom    8 type  1   force =     0.00044409   -0.00265901    0.00122755
+     atom    9 type  1   force =    -0.00018676    0.00023962    0.00171017
+     atom   10 type  1   force =    -0.00026770   -0.00067129   -0.00037217
+     atom   11 type  1   force =     0.00195795   -0.00017250    0.00105777
+     atom   12 type  1   force =     0.00087088   -0.00104497   -0.00028082
+     atom   13 type  1   force =    -0.00099606   -0.00135514    0.00056705
+     atom   14 type  1   force =    -0.00130439   -0.00059135    0.00094012
+     atom   15 type  1   force =    -0.00042810    0.00185539   -0.00211563
+     atom   16 type  1   force =     0.00091420    0.00227474   -0.00183548
+     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 =     0.00000041    0.00000099    0.00000037
+     atom    2 type  1   force =    -0.00000082   -0.00000025   -0.00000033
+     atom    3 type  1   force =    -0.00000096   -0.00000036    0.00000005
+     atom    4 type  1   force =     0.00000007    0.00000090    0.00000096
+     atom    5 type  1   force =    -0.00000021   -0.00000009   -0.00000049
+     atom    6 type  1   force =     0.00000073    0.00000040    0.00000037
+     atom    7 type  1   force =     0.00000001    0.00000016    0.00000084
+     atom    8 type  1   force =    -0.00000092   -0.00000018   -0.00000007
+     atom    9 type  1   force =    -0.00000013   -0.00000010   -0.00000127
+     atom   10 type  1   force =     0.00000066    0.00000109   -0.00000051
+     atom   11 type  1   force =     0.00000011    0.00000009    0.00000025
+     atom   12 type  1   force =    -0.00000057   -0.00000109   -0.00000076
+     atom   13 type  1   force =     0.00000119    0.00000043    0.00000018
+     atom   14 type  1   force =     0.00000051   -0.00000025   -0.00000060
+     atom   15 type  1   force =    -0.00000034   -0.00000113    0.00000008
+     atom   16 type  1   force =     0.00000029   -0.00000071    0.00000095
+
+     Total force =     0.145812     Total SCF correction =     0.000004
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.40s CPU      0.49s WALL (       1 calls)
+     electrons    :      9.21s CPU     10.54s WALL (       1 calls)
+     forces       :      0.12s CPU      0.12s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.37s CPU      0.46s 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      9.47s WALL (      11 calls)
+     sum_band     :      0.81s CPU      0.98s WALL (      11 calls)
+     v_of_rho     :      0.06s CPU      0.07s WALL (      12 calls)
+     mix_rho      :      0.02s CPU      0.02s WALL (      11 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.15s CPU      0.17s WALL (     336 calls)
+     init_us_2:cp :      0.15s CPU      0.16s WALL (     336 calls)
+     cegterg      :      7.98s CPU      9.11s WALL (     154 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.71s CPU      0.72s WALL (     707 calls)
+     h_psi        :      6.34s CPU      7.51s WALL (     721 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     553 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.68s CPU      0.75s WALL (     721 calls)
+     vloc_psi     :      4.77s CPU      5.87s WALL (     721 calls)
+     add_vuspsi   :      0.83s CPU      0.84s WALL (     721 calls)
+
+     General routines
+     calbec       :      0.73s CPU      0.79s WALL (     777 calls)
+     fft          :      0.03s CPU      0.04s WALL (     130 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      11 calls)
+     fftw         :      5.09s CPU      6.27s WALL (   39104 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :      9.77s CPU     11.25s WALL
+
+ 
+   This run was terminated on:  13: 5:25   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-14/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-14/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:41:46 
+
+     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
+     13871 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:  11:41:46   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-33/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-33/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-33/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