Add files using upload-large-folder tool

1_data_prepare/data/disp-15/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: 5:38">This run was terminated on:  13: 5:38   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">-6.475856980662291E-03  -7.019215073059845E-03  -2.659811615714595E-02</atom>
+        <atom name="C" index="2">1.670464663682610E+00   1.664176426956373E+00   1.718276381095539E+00</atom>
+        <atom name="C" index="3">1.012866137184803E+01   1.013500852161926E+01   1.349494377595971E+01</atom>
+        <atom name="C" index="4">5.034153820176900E+00   5.045577809937326E+00   1.694411107719687E+00</atom>
+        <atom name="C" index="5">3.347231669170903E+00   1.347371757715132E-02   3.365785045786218E+00</atom>
+        <atom name="C" index="6">5.048406719710851E+00   1.698598465035044E+00   5.063885166264107E+00</atom>
+        <atom name="C" index="7">6.733831803302725E+00   3.392234695742981E+00   3.349897401524853E+00</atom>
+        <atom name="C" index="8">8.437455840092548E+00   5.066697795823587E+00   5.049640226497748E+00</atom>
+        <atom name="C" index="9">6.163020912212337E-03   3.346683917554535E+00   3.387788117567660E+00</atom>
+        <atom name="C" index="10">1.681669124837818E+00   5.045611772960509E+00   5.075313207777172E+00</atom>
+        <atom name="C" index="11">3.357016370909374E+00   6.714037014199702E+00   3.340910509510993E+00</atom>
+        <atom name="C" index="12">5.066941734766966E+00   8.401619736096499E+00   5.088650610455092E+00</atom>
+        <atom name="C" index="13">3.330983773759448E+00   3.402384916741767E+00   6.744640727424752E+00</atom>
+        <atom name="C" index="14">5.053662193484310E+00   5.045192328098115E+00   8.433358923447411E+00</atom>
+        <atom name="C" index="15">6.739941882424656E+00   6.761502459094076E+00   6.742811664943500E+00</atom>
+        <atom name="C" index="16">8.428656635685719E+00   8.418945069082682E+00   8.424740227710531E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>13</n_scf_steps>
+        <scf_error>1.725569074592393E-12</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="4.76636150711855">
+      <atomic_positions>
+        <atom name="C" index="1">-6.475856980662291E-03  -7.019215073059845E-03  -2.659811615714595E-02</atom>
+        <atom name="C" index="2">1.670464663682610E+00   1.664176426956373E+00   1.718276381095539E+00</atom>
+        <atom name="C" index="3">1.012866137184803E+01   1.013500852161926E+01   1.349494377595971E+01</atom>
+        <atom name="C" index="4">5.034153820176900E+00   5.045577809937326E+00   1.694411107719687E+00</atom>
+        <atom name="C" index="5">3.347231669170903E+00   1.347371757715132E-02   3.365785045786218E+00</atom>
+        <atom name="C" index="6">5.048406719710851E+00   1.698598465035044E+00   5.063885166264107E+00</atom>
+        <atom name="C" index="7">6.733831803302725E+00   3.392234695742981E+00   3.349897401524853E+00</atom>
+        <atom name="C" index="8">8.437455840092548E+00   5.066697795823587E+00   5.049640226497748E+00</atom>
+        <atom name="C" index="9">6.163020912212337E-03   3.346683917554535E+00   3.387788117567660E+00</atom>
+        <atom name="C" index="10">1.681669124837818E+00   5.045611772960509E+00   5.075313207777172E+00</atom>
+        <atom name="C" index="11">3.357016370909374E+00   6.714037014199702E+00   3.340910509510993E+00</atom>
+        <atom name="C" index="12">5.066941734766966E+00   8.401619736096499E+00   5.088650610455092E+00</atom>
+        <atom name="C" index="13">3.330983773759448E+00   3.402384916741767E+00   6.744640727424752E+00</atom>
+        <atom name="C" index="14">5.053662193484310E+00   5.045192328098115E+00   8.433358923447411E+00</atom>
+        <atom name="C" index="15">6.739941882424656E+00   6.761502459094076E+00   6.742811664943500E+00</atom>
+        <atom name="C" index="16">8.428656635685719E+00   8.418945069082682E+00   8.424740227710531E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.626881644455335E+01</etot>
+      <eband>1.029672264348066E+01</eband>
+      <ehart>7.736489448031213E+00</ehart>
+      <vtxc>-3.815554800640597E+01</vtxc>
+      <etxc>-3.471275256293524E+01</etxc>
+      <ewald>-1.022718446142819E+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>4.975465310727479E-01</fermi_energy>
+      <highestOccupiedLevel>4.975465310727479E-01</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="7.407407407407407E-002">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
+        <npw>4909</npw>
+        <eigenvalues size="32">
+  -2.990041642589168E-01  -8.834635105046990E-02  -8.813634003602905E-02
+  -8.698147316801577E-02  -8.435640819196183E-02
+  -4.644591359973860E-03  -1.786642465529911E-03  -2.119570944884543E-04
+   8.047161276142016E-04   1.792606088073360E-02
+   1.944795726771755E-02   2.020713723458225E-02   2.203679505337385E-02
+   2.415999812188339E-02   2.586823853038575E-02
+   2.565402742022722E-01   2.571806251566082E-01   2.586361975644058E-01
+   2.592539388594696E-01   2.607511958176790E-01
+   2.613520250268830E-01   3.815952864559491E-01   3.834000587923198E-01
+   3.838122224767964E-01   3.858846082897374E-01
+   3.897612589924025E-01   3.911311800389207E-01   3.934647159124600E-01
+   3.947450236410616E-01   4.834661818629845E-01
+   4.930089036711910E-01   4.975465310727479E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708572051805641E-01  -1.882999423858959E-01  -8.923311232958525E-02
+  -8.849657364710289E-02  -8.538684275003691E-02
+  -5.775013015608944E-02  -5.640131803141022E-02  -5.367029186831601E-02
+   4.546320237200527E-02   4.895053785282591E-02
+   5.009572216865928E-02   1.110465450297680E-01   1.138544262119168E-01
+   1.159053209645457E-01   1.479017913472495E-01
+   2.103136623637106E-01   2.114233919425946E-01   2.135256985909731E-01
+   2.806164065624213E-01   2.816722785014432E-01
+   2.843202307768949E-01   3.076359629579081E-01   3.094320574815795E-01
+   3.121263960884075E-01   3.415460564132887E-01
+   3.428159570925851E-01   3.455360947150501E-01   3.562655645659674E-01
+   4.015440010878822E-01   4.085717036813128E-01
+   4.485129168868136E-01   4.560925554189310E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.615156424289835E-01  -1.518222711838477E-01  -1.282141786349487E-01
+  -1.275969321171901E-01  -1.265193859768317E-01
+  -1.242577795404735E-01   3.848707555029857E-02   4.021710857940245E-02
+   4.213500684232580E-02   4.362186653762939E-02
+   1.007400211872656E-01   1.028825078969091E-01   1.042686993339233E-01
+   1.057147037457948E-01   2.016315426884971E-01
+   2.021436639927020E-01   2.051861500831554E-01   2.057112750450153E-01
+   2.266715666646347E-01   2.790623891342826E-01
+   2.813125682688333E-01   2.828421754107669E-01   2.849614129923119E-01
+   2.955189113506613E-01   2.964275060328280E-01
+   3.790365786595901E-01   3.815557891899887E-01   3.830373745423808E-01
+   3.842281854587805E-01   3.946869010053979E-01
+   3.985373318736214E-01   4.111026957579937E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.387778780781446E-17  -2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.247740118101630E-01  -1.978850430025234E-01  -1.957262916248201E-01
+  -1.175544021182372E-01  -1.162831610498659E-01
+  -2.646401735836774E-02  -2.258083715463155E-02  -2.021350943948252E-02
+   5.968767644570304E-02   6.108286602596416E-02
+   8.788153068181012E-02   1.459070338037872E-01   1.710678152628434E-01
+   1.723924464744378E-01   2.008989547586059E-01
+   2.035081901802004E-01   2.207915377985075E-01   2.222020689740312E-01
+   2.230597517116270E-01   2.279891406441670E-01
+   2.727087644249041E-01   2.737518329771111E-01   2.807160664142770E-01
+   3.118643358998311E-01   3.146334552399332E-01
+   3.155459455811742E-01   3.190610737370225E-01   3.494158396214812E-01
+   3.524243553734715E-01   3.606395696494437E-01
+   3.688586393989128E-01   4.421526721271793E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01  -1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708742634775679E-01  -1.882368614678234E-01  -8.892026235630807E-02
+  -8.816336732616190E-02  -8.632645973846770E-02
+  -5.690298176866711E-02  -5.634822573039944E-02  -5.498739059621417E-02
+   4.618275788515937E-02   4.918480889114579E-02
+   5.066607058019602E-02   1.123723635904900E-01   1.150854712409670E-01
+   1.157361346651427E-01   1.469420357296446E-01
+   2.085613493260698E-01   2.103171502231675E-01   2.120941574408387E-01
+   2.810396165295138E-01   2.827213041484065E-01
+   2.848423883691541E-01   3.059288962330777E-01   3.080327136709111E-01
+   3.107531392117496E-01   3.422160483035291E-01
+   3.444906869069241E-01   3.463295859957917E-01   3.549888349970171E-01
+   4.009790819038994E-01   4.101309300576528E-01
+   4.486092791497528E-01   4.582263032369553E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01   1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708509512006095E-01  -1.882887091083432E-01  -9.018781651238472E-02
+  -8.802923859090359E-02  -8.547695801489649E-02
+  -5.834040151782709E-02  -5.640199217125216E-02  -5.320518497548432E-02
+   4.575909422020161E-02   4.897968341315076E-02
+   5.194463000463250E-02   1.116678284322147E-01   1.143957444384513E-01
+   1.181347034206511E-01   1.464667741816384E-01
+   2.078196418060451E-01   2.090556821209295E-01   2.118442160903142E-01
+   2.816666340995733E-01   2.828854155728355E-01
+   2.850766192704379E-01   3.051206567072189E-01   3.066781764076724E-01
+   3.103400141423331E-01   3.435257086138249E-01
+   3.449765395961385E-01   3.470626282005135E-01   3.537205887710650E-01
+   4.013206667620904E-01   4.104954478105167E-01
+   4.489821317202065E-01   4.588163073955289E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01  -1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708985535825013E-01  -1.881046438905659E-01  -8.994073411142028E-02
+  -8.822145165302306E-02  -8.627969680345934E-02
+  -5.834810567446995E-02  -5.610671101148666E-02  -5.423067865129361E-02
+   4.836278916452668E-02   4.936763993458411E-02
+   5.221975831702306E-02   1.143429706675539E-01   1.163530549997849E-01
+   1.191112174851615E-01   1.442290977113432E-01
+   2.050687723936716E-01   2.060053754183178E-01   2.081240382059415E-01
+   2.830684680882600E-01   2.850258566079983E-01
+   2.858068349685821E-01   3.025677075493062E-01   3.040057061559719E-01
+   3.062140592962475E-01   3.457454542348074E-01
+   3.477582095501225E-01   3.489412060892110E-01   3.503231670221969E-01
+   4.049383688306800E-01   4.086158733209426E-01
+   4.546459397384106E-01   4.582963783117421E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.615146194121389E-01  -1.518362848187342E-01  -1.288574027488563E-01
+  -1.272957585447300E-01  -1.262390091546694E-01
+  -1.241588812344399E-01   3.834660718385560E-02   3.998687486028907E-02
+   4.170788074978524E-02   4.440815836942745E-02
+   9.985461515571968E-02   1.032741631370164E-01   1.046990310202968E-01
+   1.057554489657559E-01   2.014336335439259E-01
+   2.025600487566107E-01   2.048346781695407E-01   2.059346304415851E-01
+   2.266510426771401E-01   2.781338727651639E-01
+   2.820247883861028E-01   2.833614432724769E-01   2.846905986009295E-01
+   2.947093546847104E-01   2.972295161681247E-01
+   3.785405021759520E-01   3.808889665454258E-01   3.817285441871484E-01
+   3.868902023301544E-01   3.937591818070508E-01
+   3.994800079343227E-01   4.108344833190187E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   0.000000000000000E+00   2.357022607910317E-01
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.615101118312196E-01  -1.518335990316946E-01  -1.299435020903660E-01
+  -1.269491480819532E-01  -1.255630336699750E-01
+  -1.240667324676586E-01   3.793036967897190E-02   4.030361047956601E-02
+   4.192174597818576E-02   4.428111455756035E-02
+   9.979751834440626E-02   1.022632586489747E-01   1.043349232430587E-01
+   1.070893877777699E-01   2.014266964826990E-01
+   2.029158288493829E-01   2.044464250994299E-01   2.060653763317284E-01
+   2.267718658349320E-01   2.783741781511327E-01
+   2.813082440301544E-01   2.831382258241707E-01   2.856334562726254E-01
+   2.939055270607879E-01   2.977675790957134E-01
+   3.769425016836644E-01   3.805364977420683E-01   3.838609691099204E-01
+   3.866874795843265E-01   3.938202523599420E-01
+   3.999773102644164E-01   4.100775323615740E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246445690953079E-01  -1.979216679602616E-01  -1.959374153503719E-01
+  -1.170824157899937E-01  -1.164302551877346E-01
+  -2.778593493502049E-02  -2.177046392669518E-02  -1.938958426999760E-02
+   5.634490385218315E-02   6.222221884670425E-02
+   8.912997891985860E-02   1.462485677095208E-01   1.699732221215078E-01
+   1.702501584140937E-01   2.026807339207215E-01
+   2.047042112463734E-01   2.214277014291758E-01   2.219696123765967E-01
+   2.252004451240996E-01   2.269153586967059E-01
+   2.696313928597223E-01   2.747913674868929E-01   2.832650212579418E-01
+   3.124239146819799E-01   3.141998603706931E-01
+   3.174614459493967E-01   3.181706806587654E-01   3.470550287971137E-01
+   3.503557202826523E-01   3.661337593421234E-01
+   3.671010263722913E-01   4.397487619902761E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.248424242905540E-01  -1.979460121060839E-01  -1.955289407684430E-01
+  -1.173606002420327E-01  -1.166813944214827E-01
+  -2.609894487154019E-02  -2.237312145723385E-02  -2.098624646571153E-02
+   5.997049970381717E-02   6.249514826005913E-02
+   8.696084125254067E-02   1.456202275609614E-01   1.725731257109876E-01
+   1.732082624114317E-01   2.001979100701738E-01
+   2.019318059238121E-01   2.212543854071117E-01   2.219070942093824E-01
+   2.232540735291704E-01   2.268377410903837E-01
+   2.726834870812956E-01   2.750616039924800E-01   2.793802481307247E-01
+   3.113748217433567E-01   3.127194781369452E-01
+   3.151449405507031E-01   3.200806548176184E-01   3.500104825800033E-01
+   3.539068783063504E-01   3.612290812720472E-01
+   3.669218480489806E-01   4.442172330646272E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245722380766516E-01  -1.981100438054837E-01  -1.958722274010853E-01
+  -1.182988128110649E-01  -1.149965186110228E-01
+  -2.846207007485114E-02  -2.096067060702098E-02  -1.933943619539650E-02
+   5.621481704772453E-02   6.074469744641574E-02
+   8.997186787544138E-02   1.465866018039727E-01   1.666712697812178E-01
+   1.712884465269809E-01   2.033895358684303E-01
+   2.064059418565459E-01   2.204970961537115E-01   2.219417498268333E-01
+   2.258417198691237E-01   2.279909875705131E-01
+   2.695449506208254E-01   2.735792998399471E-01   2.845550944946358E-01
+   3.128082502938234E-01   3.144148164088748E-01
+   3.177572239750396E-01   3.190060974604001E-01   3.467900306161115E-01
+   3.487199031120605E-01   3.654100797310124E-01
+   3.689704777669595E-01   4.376240863309826E-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">
+  -2.247017435662241E-01  -1.974459984567645E-01  -1.963332957162316E-01
+  -1.176313553805535E-01  -1.157843509934598E-01
+  -2.786608536862534E-02  -2.093660896681832E-02  -1.972989098518509E-02
+   5.624109865402868E-02   5.977147927173715E-02
+   9.038803349561436E-02   1.467574682914949E-01   1.669732522177052E-01
+   1.698883352691155E-01   2.045057333978102E-01
+   2.065008881391700E-01   2.210688984381494E-01   2.225142727365626E-01
+   2.259263544776640E-01   2.272217849554659E-01
+   2.698415893088957E-01   2.729373663119749E-01   2.851026032244859E-01
+   3.132945425776310E-01   3.153011902401001E-01
+   3.173241631426254E-01   3.188033730328740E-01   3.467564087213832E-01
+   3.480169399938171E-01   3.660320149121206E-01
+   3.685224518422570E-01   4.366397532362593E-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">
+  -2.247287269227010E-01  -1.975569696455446E-01  -1.961302609214946E-01
+  -1.188731557970611E-01  -1.150055920248744E-01
+  -2.638355702518908E-02  -2.195983270747453E-02  -2.139908250032585E-02
+   6.097455860897615E-02   6.250630128203680E-02
+   8.656973073456836E-02   1.454081601663488E-01   1.705974386853669E-01
+   1.763210254992195E-01   1.997644070666493E-01
+   2.008208644561763E-01   2.212779625291009E-01   2.224991688951736E-01
+   2.231285453294264E-01   2.263208561918846E-01
+   2.732626419817312E-01   2.747490874021767E-01   2.788472978803590E-01
+   3.096197463390977E-01   3.130016173885442E-01
+   3.148711470692982E-01   3.213895657260860E-01   3.508609696678485E-01
+   3.535562169969378E-01   3.614629450977382E-01
+   3.664355243809790E-01   4.450427894758158E-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">
+  -3.569773139376514E-03   6.536073490307204E-03   1.438255294192924E-02
+   3.095213764357896E-03   9.967358002344362E-03  -1.780475321498448E-02
+  -1.282105394414847E-02  -1.704290111834812E-02  -3.490911553770210E-03
+   9.712419292186730E-03   5.993457339393325E-03  -9.693987970539625E-03
+   1.313896332753370E-02  -5.985231269733056E-03   5.783313236998049E-03
+  -2.121933962295235E-03   1.833542795220645E-03  -6.694399428724932E-03
+   2.850683462940003E-03  -1.003745228627511E-02   1.370757568538508E-02
+  -5.627843970833281E-03  -1.532465651260524E-03   3.175096867752733E-03
+  -8.115746011354018E-03   3.050719979709599E-03  -8.466936884583975E-04
+  -5.581733126220779E-03   4.541562978036252E-03  -1.365507999052482E-02
+   4.026509381273906E-03   1.046450875782632E-02   1.933105231025008E-02
+  -9.403450646625556E-03   9.472659156162687E-03  -1.353995007384136E-02
+   2.044902560656621E-02  -1.478697755746473E-02   3.867392527272103E-03
+  -1.396201524382289E-03   6.149763760883813E-03   1.371435079777915E-03
+   1.502252586397748E-03  -1.563462151605934E-02   3.584869776257829E-03
+  -6.137331096020051E-03   7.010003139256689E-03   5.224874952208051E-04
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.073388300000000E+01</cpu>
+      <wall>1.228363204002380E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.808940000000000E-01</cpu>
+      <wall>4.761300086975098E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.022000000000000E-02</cpu>
+      <wall>1.260018348693848E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.118000000000001E-03</cpu>
+      <wall>1.242876052856445E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.752999999999999E-03</cpu>
+      <wall>3.753185272216797E-03</wall>
+    </partial>
+    <partial label="fft" calls="150">
+      <cpu>3.252700000000708E-02</cpu>
+      <wall>4.641795158386230E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="44183">
+      <cpu>2.766129000000060E+00</cpu>
+      <wall>3.456164598464966E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>8.586000000000003E-03</cpu>
+      <wall>9.586095809936523E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="14">
+      <cpu>6.212000000000195E-02</cpu>
+      <wall>7.672715187072754E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="15">
+      <cpu>6.237900000000174E-02</cpu>
+      <wall>7.813405990600586E-02</wall>
+    </partial>
+    <partial label="v_h" calls="14">
+      <cpu>3.373000000003401E-03</cpu>
+      <wall>4.520654678344727E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.571820000000000E-01</cpu>
+      <wall>4.471900463104248E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="392">
+      <cpu>1.774839999999944E-01</cpu>
+      <wall>1.962928771972656E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="392">
+      <cpu>1.752570000000038E-01</cpu>
+      <wall>1.941468715667725E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>4.738999999999938E-03</cpu>
+      <wall>6.356716156005859E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>4.686999999999941E-03</cpu>
+      <wall>6.290435791015625E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.338540000000000E-01</cpu>
+      <wall>4.174475669860840E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.337800000000000E-01</cpu>
+      <wall>4.173729419708252E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.335700000000001E-01</cpu>
+      <wall>4.171493053436279E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.742940000000000E-01</cpu>
+      <wall>3.567099571228027E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="765">
+      <cpu>6.872707999999989E+00</cpu>
+      <wall>8.090828180313110E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="765">
+      <cpu>6.868629000000015E+00</cpu>
+      <wall>8.086909055709839E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="765">
+      <cpu>6.826626999999995E+00</cpu>
+      <wall>8.040084362030029E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="765">
+      <cpu>5.143022000000004E+00</cpu>
+      <wall>6.269942045211792E+00</wall>
+    </partial>
+    <partial label="fftw" calls="44020">
+      <cpu>5.489538000000096E+00</cpu>
+      <wall>6.734667301177979E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="765">
+      <cpu>7.678439999999966E-01</cpu>
+      <wall>8.385381698608398E-01</wall>
+    </partial>
+    <partial label="calbec" calls="821">
+      <cpu>8.264269999999723E-01</cpu>
+      <wall>8.986978530883789E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="765">
+      <cpu>9.067239999999721E-01</cpu>
+      <wall>9.229819774627686E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.929200000000004E-02</cpu>
+      <wall>3.008913993835449E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.965700000000004E-02</cpu>
+      <wall>2.003335952758789E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="751">
+      <cpu>7.163430000000108E-01</cpu>
+      <wall>7.263340950012207E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.000299999999993E-02</cpu>
+      <wall>1.002335548400879E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>1.021356900000000E+01</cpu>
+      <wall>1.165284180641174E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="13">
+      <cpu>9.229961000000003E+00</cpu>
+      <wall>1.042130160331726E+01</wall>
+    </partial>
+    <partial label="cegterg" calls="182">
+      <cpu>8.797676999999988E+00</cpu>
+      <wall>9.974517583847046E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="182">
+      <cpu>1.580819999999949E-01</cpu>
+      <wall>1.627790927886963E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="569">
+      <cpu>1.657839999999933E-01</cpu>
+      <wall>1.702122688293457E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="569">
+      <cpu>2.043999999999713E-02</cpu>
+      <wall>2.116012573242188E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="569">
+      <cpu>5.461979999999897E-01</cpu>
+      <wall>5.576043128967285E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="737">
+      <cpu>7.013979999999957E-01</cpu>
+      <wall>7.101898193359375E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="482">
+      <cpu>3.949429999999925E-01</cpu>
+      <wall>4.021925926208496E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="13">
+      <cpu>9.030710000000006E-01</cpu>
+      <wall>1.120942831039429E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="13">
+      <cpu>6.899999999809836E-05</cpu>
+      <wall>7.414817810058594E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="13">
+      <cpu>8.971349999999987E-01</cpu>
+      <wall>1.113036632537842E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="182">
+      <cpu>1.289900000000266E-02</cpu>
+      <wall>1.521563529968262E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="182">
+      <cpu>7.683399999998741E-02</cpu>
+      <wall>8.454275131225586E-02</wall>
+    </partial>
+    <partial label="ffts" calls="13">
+      <cpu>2.423999999997761E-03</cpu>
+      <wall>3.439903259277344E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="13">
+      <cpu>2.330000000000609E-03</cpu>
+      <wall>3.005027770996094E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="13">
+      <cpu>1.866599999999785E-02</cpu>
+      <wall>2.027487754821777E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.176629999999985E-01</cpu>
+      <wall>1.216690540313721E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.176560000000002E-01</cpu>
+      <wall>1.216609477996826E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.032019999999996E-01</cpu>
+      <wall>1.042249202728271E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.749000000000223E-03</cpu>
+      <wall>1.749038696289062E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>7.203999999999766E-03</cpu>
+      <wall>1.011514663696289E-02</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.414000000000584E-03</cpu>
+      <wall>4.462003707885742E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 5:38"></closed>
+</qes:espresso>

1_data_prepare/data/disp-15/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: 5:38">This run was terminated on:  13: 5:38   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">-6.475856980662291E-03  -7.019215073059845E-03  -2.659811615714595E-02</atom>
+        <atom name="C" index="2">1.670464663682610E+00   1.664176426956373E+00   1.718276381095539E+00</atom>
+        <atom name="C" index="3">1.012866137184803E+01   1.013500852161926E+01   1.349494377595971E+01</atom>
+        <atom name="C" index="4">5.034153820176900E+00   5.045577809937326E+00   1.694411107719687E+00</atom>
+        <atom name="C" index="5">3.347231669170903E+00   1.347371757715132E-02   3.365785045786218E+00</atom>
+        <atom name="C" index="6">5.048406719710851E+00   1.698598465035044E+00   5.063885166264107E+00</atom>
+        <atom name="C" index="7">6.733831803302725E+00   3.392234695742981E+00   3.349897401524853E+00</atom>
+        <atom name="C" index="8">8.437455840092548E+00   5.066697795823587E+00   5.049640226497748E+00</atom>
+        <atom name="C" index="9">6.163020912212337E-03   3.346683917554535E+00   3.387788117567660E+00</atom>
+        <atom name="C" index="10">1.681669124837818E+00   5.045611772960509E+00   5.075313207777172E+00</atom>
+        <atom name="C" index="11">3.357016370909374E+00   6.714037014199702E+00   3.340910509510993E+00</atom>
+        <atom name="C" index="12">5.066941734766966E+00   8.401619736096499E+00   5.088650610455092E+00</atom>
+        <atom name="C" index="13">3.330983773759448E+00   3.402384916741767E+00   6.744640727424752E+00</atom>
+        <atom name="C" index="14">5.053662193484310E+00   5.045192328098115E+00   8.433358923447411E+00</atom>
+        <atom name="C" index="15">6.739941882424656E+00   6.761502459094076E+00   6.742811664943500E+00</atom>
+        <atom name="C" index="16">8.428656635685719E+00   8.418945069082682E+00   8.424740227710531E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>13</n_scf_steps>
+        <scf_error>1.725569074592393E-12</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="4.76636150711855">
+      <atomic_positions>
+        <atom name="C" index="1">-6.475856980662291E-03  -7.019215073059845E-03  -2.659811615714595E-02</atom>
+        <atom name="C" index="2">1.670464663682610E+00   1.664176426956373E+00   1.718276381095539E+00</atom>
+        <atom name="C" index="3">1.012866137184803E+01   1.013500852161926E+01   1.349494377595971E+01</atom>
+        <atom name="C" index="4">5.034153820176900E+00   5.045577809937326E+00   1.694411107719687E+00</atom>
+        <atom name="C" index="5">3.347231669170903E+00   1.347371757715132E-02   3.365785045786218E+00</atom>
+        <atom name="C" index="6">5.048406719710851E+00   1.698598465035044E+00   5.063885166264107E+00</atom>
+        <atom name="C" index="7">6.733831803302725E+00   3.392234695742981E+00   3.349897401524853E+00</atom>
+        <atom name="C" index="8">8.437455840092548E+00   5.066697795823587E+00   5.049640226497748E+00</atom>
+        <atom name="C" index="9">6.163020912212337E-03   3.346683917554535E+00   3.387788117567660E+00</atom>
+        <atom name="C" index="10">1.681669124837818E+00   5.045611772960509E+00   5.075313207777172E+00</atom>
+        <atom name="C" index="11">3.357016370909374E+00   6.714037014199702E+00   3.340910509510993E+00</atom>
+        <atom name="C" index="12">5.066941734766966E+00   8.401619736096499E+00   5.088650610455092E+00</atom>
+        <atom name="C" index="13">3.330983773759448E+00   3.402384916741767E+00   6.744640727424752E+00</atom>
+        <atom name="C" index="14">5.053662193484310E+00   5.045192328098115E+00   8.433358923447411E+00</atom>
+        <atom name="C" index="15">6.739941882424656E+00   6.761502459094076E+00   6.742811664943500E+00</atom>
+        <atom name="C" index="16">8.428656635685719E+00   8.418945069082682E+00   8.424740227710531E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.626881644455335E+01</etot>
+      <eband>1.029672264348066E+01</eband>
+      <ehart>7.736489448031213E+00</ehart>
+      <vtxc>-3.815554800640597E+01</vtxc>
+      <etxc>-3.471275256293524E+01</etxc>
+      <ewald>-1.022718446142819E+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>4.975465310727479E-01</fermi_energy>
+      <highestOccupiedLevel>4.975465310727479E-01</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="7.407407407407407E-002">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
+        <npw>4909</npw>
+        <eigenvalues size="32">
+  -2.990041642589168E-01  -8.834635105046990E-02  -8.813634003602905E-02
+  -8.698147316801577E-02  -8.435640819196183E-02
+  -4.644591359973860E-03  -1.786642465529911E-03  -2.119570944884543E-04
+   8.047161276142016E-04   1.792606088073360E-02
+   1.944795726771755E-02   2.020713723458225E-02   2.203679505337385E-02
+   2.415999812188339E-02   2.586823853038575E-02
+   2.565402742022722E-01   2.571806251566082E-01   2.586361975644058E-01
+   2.592539388594696E-01   2.607511958176790E-01
+   2.613520250268830E-01   3.815952864559491E-01   3.834000587923198E-01
+   3.838122224767964E-01   3.858846082897374E-01
+   3.897612589924025E-01   3.911311800389207E-01   3.934647159124600E-01
+   3.947450236410616E-01   4.834661818629845E-01
+   4.930089036711910E-01   4.975465310727479E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708572051805641E-01  -1.882999423858959E-01  -8.923311232958525E-02
+  -8.849657364710289E-02  -8.538684275003691E-02
+  -5.775013015608944E-02  -5.640131803141022E-02  -5.367029186831601E-02
+   4.546320237200527E-02   4.895053785282591E-02
+   5.009572216865928E-02   1.110465450297680E-01   1.138544262119168E-01
+   1.159053209645457E-01   1.479017913472495E-01
+   2.103136623637106E-01   2.114233919425946E-01   2.135256985909731E-01
+   2.806164065624213E-01   2.816722785014432E-01
+   2.843202307768949E-01   3.076359629579081E-01   3.094320574815795E-01
+   3.121263960884075E-01   3.415460564132887E-01
+   3.428159570925851E-01   3.455360947150501E-01   3.562655645659674E-01
+   4.015440010878822E-01   4.085717036813128E-01
+   4.485129168868136E-01   4.560925554189310E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.615156424289835E-01  -1.518222711838477E-01  -1.282141786349487E-01
+  -1.275969321171901E-01  -1.265193859768317E-01
+  -1.242577795404735E-01   3.848707555029857E-02   4.021710857940245E-02
+   4.213500684232580E-02   4.362186653762939E-02
+   1.007400211872656E-01   1.028825078969091E-01   1.042686993339233E-01
+   1.057147037457948E-01   2.016315426884971E-01
+   2.021436639927020E-01   2.051861500831554E-01   2.057112750450153E-01
+   2.266715666646347E-01   2.790623891342826E-01
+   2.813125682688333E-01   2.828421754107669E-01   2.849614129923119E-01
+   2.955189113506613E-01   2.964275060328280E-01
+   3.790365786595901E-01   3.815557891899887E-01   3.830373745423808E-01
+   3.842281854587805E-01   3.946869010053979E-01
+   3.985373318736214E-01   4.111026957579937E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.387778780781446E-17  -2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.247740118101630E-01  -1.978850430025234E-01  -1.957262916248201E-01
+  -1.175544021182372E-01  -1.162831610498659E-01
+  -2.646401735836774E-02  -2.258083715463155E-02  -2.021350943948252E-02
+   5.968767644570304E-02   6.108286602596416E-02
+   8.788153068181012E-02   1.459070338037872E-01   1.710678152628434E-01
+   1.723924464744378E-01   2.008989547586059E-01
+   2.035081901802004E-01   2.207915377985075E-01   2.222020689740312E-01
+   2.230597517116270E-01   2.279891406441670E-01
+   2.727087644249041E-01   2.737518329771111E-01   2.807160664142770E-01
+   3.118643358998311E-01   3.146334552399332E-01
+   3.155459455811742E-01   3.190610737370225E-01   3.494158396214812E-01
+   3.524243553734715E-01   3.606395696494437E-01
+   3.688586393989128E-01   4.421526721271793E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01  -1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708742634775679E-01  -1.882368614678234E-01  -8.892026235630807E-02
+  -8.816336732616190E-02  -8.632645973846770E-02
+  -5.690298176866711E-02  -5.634822573039944E-02  -5.498739059621417E-02
+   4.618275788515937E-02   4.918480889114579E-02
+   5.066607058019602E-02   1.123723635904900E-01   1.150854712409670E-01
+   1.157361346651427E-01   1.469420357296446E-01
+   2.085613493260698E-01   2.103171502231675E-01   2.120941574408387E-01
+   2.810396165295138E-01   2.827213041484065E-01
+   2.848423883691541E-01   3.059288962330777E-01   3.080327136709111E-01
+   3.107531392117496E-01   3.422160483035291E-01
+   3.444906869069241E-01   3.463295859957917E-01   3.549888349970171E-01
+   4.009790819038994E-01   4.101309300576528E-01
+   4.486092791497528E-01   4.582263032369553E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01   1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708509512006095E-01  -1.882887091083432E-01  -9.018781651238472E-02
+  -8.802923859090359E-02  -8.547695801489649E-02
+  -5.834040151782709E-02  -5.640199217125216E-02  -5.320518497548432E-02
+   4.575909422020161E-02   4.897968341315076E-02
+   5.194463000463250E-02   1.116678284322147E-01   1.143957444384513E-01
+   1.181347034206511E-01   1.464667741816384E-01
+   2.078196418060451E-01   2.090556821209295E-01   2.118442160903142E-01
+   2.816666340995733E-01   2.828854155728355E-01
+   2.850766192704379E-01   3.051206567072189E-01   3.066781764076724E-01
+   3.103400141423331E-01   3.435257086138249E-01
+   3.449765395961385E-01   3.470626282005135E-01   3.537205887710650E-01
+   4.013206667620904E-01   4.104954478105167E-01
+   4.489821317202065E-01   4.588163073955289E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01  -1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708985535825013E-01  -1.881046438905659E-01  -8.994073411142028E-02
+  -8.822145165302306E-02  -8.627969680345934E-02
+  -5.834810567446995E-02  -5.610671101148666E-02  -5.423067865129361E-02
+   4.836278916452668E-02   4.936763993458411E-02
+   5.221975831702306E-02   1.143429706675539E-01   1.163530549997849E-01
+   1.191112174851615E-01   1.442290977113432E-01
+   2.050687723936716E-01   2.060053754183178E-01   2.081240382059415E-01
+   2.830684680882600E-01   2.850258566079983E-01
+   2.858068349685821E-01   3.025677075493062E-01   3.040057061559719E-01
+   3.062140592962475E-01   3.457454542348074E-01
+   3.477582095501225E-01   3.489412060892110E-01   3.503231670221969E-01
+   4.049383688306800E-01   4.086158733209426E-01
+   4.546459397384106E-01   4.582963783117421E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.615146194121389E-01  -1.518362848187342E-01  -1.288574027488563E-01
+  -1.272957585447300E-01  -1.262390091546694E-01
+  -1.241588812344399E-01   3.834660718385560E-02   3.998687486028907E-02
+   4.170788074978524E-02   4.440815836942745E-02
+   9.985461515571968E-02   1.032741631370164E-01   1.046990310202968E-01
+   1.057554489657559E-01   2.014336335439259E-01
+   2.025600487566107E-01   2.048346781695407E-01   2.059346304415851E-01
+   2.266510426771401E-01   2.781338727651639E-01
+   2.820247883861028E-01   2.833614432724769E-01   2.846905986009295E-01
+   2.947093546847104E-01   2.972295161681247E-01
+   3.785405021759520E-01   3.808889665454258E-01   3.817285441871484E-01
+   3.868902023301544E-01   3.937591818070508E-01
+   3.994800079343227E-01   4.108344833190187E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   0.000000000000000E+00   2.357022607910317E-01
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.615101118312196E-01  -1.518335990316946E-01  -1.299435020903660E-01
+  -1.269491480819532E-01  -1.255630336699750E-01
+  -1.240667324676586E-01   3.793036967897190E-02   4.030361047956601E-02
+   4.192174597818576E-02   4.428111455756035E-02
+   9.979751834440626E-02   1.022632586489747E-01   1.043349232430587E-01
+   1.070893877777699E-01   2.014266964826990E-01
+   2.029158288493829E-01   2.044464250994299E-01   2.060653763317284E-01
+   2.267718658349320E-01   2.783741781511327E-01
+   2.813082440301544E-01   2.831382258241707E-01   2.856334562726254E-01
+   2.939055270607879E-01   2.977675790957134E-01
+   3.769425016836644E-01   3.805364977420683E-01   3.838609691099204E-01
+   3.866874795843265E-01   3.938202523599420E-01
+   3.999773102644164E-01   4.100775323615740E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246445690953079E-01  -1.979216679602616E-01  -1.959374153503719E-01
+  -1.170824157899937E-01  -1.164302551877346E-01
+  -2.778593493502049E-02  -2.177046392669518E-02  -1.938958426999760E-02
+   5.634490385218315E-02   6.222221884670425E-02
+   8.912997891985860E-02   1.462485677095208E-01   1.699732221215078E-01
+   1.702501584140937E-01   2.026807339207215E-01
+   2.047042112463734E-01   2.214277014291758E-01   2.219696123765967E-01
+   2.252004451240996E-01   2.269153586967059E-01
+   2.696313928597223E-01   2.747913674868929E-01   2.832650212579418E-01
+   3.124239146819799E-01   3.141998603706931E-01
+   3.174614459493967E-01   3.181706806587654E-01   3.470550287971137E-01
+   3.503557202826523E-01   3.661337593421234E-01
+   3.671010263722913E-01   4.397487619902761E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.248424242905540E-01  -1.979460121060839E-01  -1.955289407684430E-01
+  -1.173606002420327E-01  -1.166813944214827E-01
+  -2.609894487154019E-02  -2.237312145723385E-02  -2.098624646571153E-02
+   5.997049970381717E-02   6.249514826005913E-02
+   8.696084125254067E-02   1.456202275609614E-01   1.725731257109876E-01
+   1.732082624114317E-01   2.001979100701738E-01
+   2.019318059238121E-01   2.212543854071117E-01   2.219070942093824E-01
+   2.232540735291704E-01   2.268377410903837E-01
+   2.726834870812956E-01   2.750616039924800E-01   2.793802481307247E-01
+   3.113748217433567E-01   3.127194781369452E-01
+   3.151449405507031E-01   3.200806548176184E-01   3.500104825800033E-01
+   3.539068783063504E-01   3.612290812720472E-01
+   3.669218480489806E-01   4.442172330646272E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245722380766516E-01  -1.981100438054837E-01  -1.958722274010853E-01
+  -1.182988128110649E-01  -1.149965186110228E-01
+  -2.846207007485114E-02  -2.096067060702098E-02  -1.933943619539650E-02
+   5.621481704772453E-02   6.074469744641574E-02
+   8.997186787544138E-02   1.465866018039727E-01   1.666712697812178E-01
+   1.712884465269809E-01   2.033895358684303E-01
+   2.064059418565459E-01   2.204970961537115E-01   2.219417498268333E-01
+   2.258417198691237E-01   2.279909875705131E-01
+   2.695449506208254E-01   2.735792998399471E-01   2.845550944946358E-01
+   3.128082502938234E-01   3.144148164088748E-01
+   3.177572239750396E-01   3.190060974604001E-01   3.467900306161115E-01
+   3.487199031120605E-01   3.654100797310124E-01
+   3.689704777669595E-01   4.376240863309826E-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">
+  -2.247017435662241E-01  -1.974459984567645E-01  -1.963332957162316E-01
+  -1.176313553805535E-01  -1.157843509934598E-01
+  -2.786608536862534E-02  -2.093660896681832E-02  -1.972989098518509E-02
+   5.624109865402868E-02   5.977147927173715E-02
+   9.038803349561436E-02   1.467574682914949E-01   1.669732522177052E-01
+   1.698883352691155E-01   2.045057333978102E-01
+   2.065008881391700E-01   2.210688984381494E-01   2.225142727365626E-01
+   2.259263544776640E-01   2.272217849554659E-01
+   2.698415893088957E-01   2.729373663119749E-01   2.851026032244859E-01
+   3.132945425776310E-01   3.153011902401001E-01
+   3.173241631426254E-01   3.188033730328740E-01   3.467564087213832E-01
+   3.480169399938171E-01   3.660320149121206E-01
+   3.685224518422570E-01   4.366397532362593E-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">
+  -2.247287269227010E-01  -1.975569696455446E-01  -1.961302609214946E-01
+  -1.188731557970611E-01  -1.150055920248744E-01
+  -2.638355702518908E-02  -2.195983270747453E-02  -2.139908250032585E-02
+   6.097455860897615E-02   6.250630128203680E-02
+   8.656973073456836E-02   1.454081601663488E-01   1.705974386853669E-01
+   1.763210254992195E-01   1.997644070666493E-01
+   2.008208644561763E-01   2.212779625291009E-01   2.224991688951736E-01
+   2.231285453294264E-01   2.263208561918846E-01
+   2.732626419817312E-01   2.747490874021767E-01   2.788472978803590E-01
+   3.096197463390977E-01   3.130016173885442E-01
+   3.148711470692982E-01   3.213895657260860E-01   3.508609696678485E-01
+   3.535562169969378E-01   3.614629450977382E-01
+   3.664355243809790E-01   4.450427894758158E-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">
+  -3.569773139376514E-03   6.536073490307204E-03   1.438255294192924E-02
+   3.095213764357896E-03   9.967358002344362E-03  -1.780475321498448E-02
+  -1.282105394414847E-02  -1.704290111834812E-02  -3.490911553770210E-03
+   9.712419292186730E-03   5.993457339393325E-03  -9.693987970539625E-03
+   1.313896332753370E-02  -5.985231269733056E-03   5.783313236998049E-03
+  -2.121933962295235E-03   1.833542795220645E-03  -6.694399428724932E-03
+   2.850683462940003E-03  -1.003745228627511E-02   1.370757568538508E-02
+  -5.627843970833281E-03  -1.532465651260524E-03   3.175096867752733E-03
+  -8.115746011354018E-03   3.050719979709599E-03  -8.466936884583975E-04
+  -5.581733126220779E-03   4.541562978036252E-03  -1.365507999052482E-02
+   4.026509381273906E-03   1.046450875782632E-02   1.933105231025008E-02
+  -9.403450646625556E-03   9.472659156162687E-03  -1.353995007384136E-02
+   2.044902560656621E-02  -1.478697755746473E-02   3.867392527272103E-03
+  -1.396201524382289E-03   6.149763760883813E-03   1.371435079777915E-03
+   1.502252586397748E-03  -1.563462151605934E-02   3.584869776257829E-03
+  -6.137331096020051E-03   7.010003139256689E-03   5.224874952208051E-04
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.073388300000000E+01</cpu>
+      <wall>1.228363204002380E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.808940000000000E-01</cpu>
+      <wall>4.761300086975098E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.022000000000000E-02</cpu>
+      <wall>1.260018348693848E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.118000000000001E-03</cpu>
+      <wall>1.242876052856445E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.752999999999999E-03</cpu>
+      <wall>3.753185272216797E-03</wall>
+    </partial>
+    <partial label="fft" calls="150">
+      <cpu>3.252700000000708E-02</cpu>
+      <wall>4.641795158386230E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="44183">
+      <cpu>2.766129000000060E+00</cpu>
+      <wall>3.456164598464966E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>8.586000000000003E-03</cpu>
+      <wall>9.586095809936523E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="14">
+      <cpu>6.212000000000195E-02</cpu>
+      <wall>7.672715187072754E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="15">
+      <cpu>6.237900000000174E-02</cpu>
+      <wall>7.813405990600586E-02</wall>
+    </partial>
+    <partial label="v_h" calls="14">
+      <cpu>3.373000000003401E-03</cpu>
+      <wall>4.520654678344727E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.571820000000000E-01</cpu>
+      <wall>4.471900463104248E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="392">
+      <cpu>1.774839999999944E-01</cpu>
+      <wall>1.962928771972656E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="392">
+      <cpu>1.752570000000038E-01</cpu>
+      <wall>1.941468715667725E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>4.738999999999938E-03</cpu>
+      <wall>6.356716156005859E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>4.686999999999941E-03</cpu>
+      <wall>6.290435791015625E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.338540000000000E-01</cpu>
+      <wall>4.174475669860840E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.337800000000000E-01</cpu>
+      <wall>4.173729419708252E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.335700000000001E-01</cpu>
+      <wall>4.171493053436279E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.742940000000000E-01</cpu>
+      <wall>3.567099571228027E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="765">
+      <cpu>6.872707999999989E+00</cpu>
+      <wall>8.090828180313110E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="765">
+      <cpu>6.868629000000015E+00</cpu>
+      <wall>8.086909055709839E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="765">
+      <cpu>6.826626999999995E+00</cpu>
+      <wall>8.040084362030029E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="765">
+      <cpu>5.143022000000004E+00</cpu>
+      <wall>6.269942045211792E+00</wall>
+    </partial>
+    <partial label="fftw" calls="44020">
+      <cpu>5.489538000000096E+00</cpu>
+      <wall>6.734667301177979E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="765">
+      <cpu>7.678439999999966E-01</cpu>
+      <wall>8.385381698608398E-01</wall>
+    </partial>
+    <partial label="calbec" calls="821">
+      <cpu>8.264269999999723E-01</cpu>
+      <wall>8.986978530883789E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="765">
+      <cpu>9.067239999999721E-01</cpu>
+      <wall>9.229819774627686E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.929200000000004E-02</cpu>
+      <wall>3.008913993835449E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.965700000000004E-02</cpu>
+      <wall>2.003335952758789E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="751">
+      <cpu>7.163430000000108E-01</cpu>
+      <wall>7.263340950012207E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>1.000299999999993E-02</cpu>
+      <wall>1.002335548400879E-02</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>1.021356900000000E+01</cpu>
+      <wall>1.165284180641174E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="13">
+      <cpu>9.229961000000003E+00</cpu>
+      <wall>1.042130160331726E+01</wall>
+    </partial>
+    <partial label="cegterg" calls="182">
+      <cpu>8.797676999999988E+00</cpu>
+      <wall>9.974517583847046E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="182">
+      <cpu>1.580819999999949E-01</cpu>
+      <wall>1.627790927886963E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="569">
+      <cpu>1.657839999999933E-01</cpu>
+      <wall>1.702122688293457E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="569">
+      <cpu>2.043999999999713E-02</cpu>
+      <wall>2.116012573242188E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="569">
+      <cpu>5.461979999999897E-01</cpu>
+      <wall>5.576043128967285E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="737">
+      <cpu>7.013979999999957E-01</cpu>
+      <wall>7.101898193359375E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="482">
+      <cpu>3.949429999999925E-01</cpu>
+      <wall>4.021925926208496E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="13">
+      <cpu>9.030710000000006E-01</cpu>
+      <wall>1.120942831039429E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="13">
+      <cpu>6.899999999809836E-05</cpu>
+      <wall>7.414817810058594E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="13">
+      <cpu>8.971349999999987E-01</cpu>
+      <wall>1.113036632537842E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="182">
+      <cpu>1.289900000000266E-02</cpu>
+      <wall>1.521563529968262E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="182">
+      <cpu>7.683399999998741E-02</cpu>
+      <wall>8.454275131225586E-02</wall>
+    </partial>
+    <partial label="ffts" calls="13">
+      <cpu>2.423999999997761E-03</cpu>
+      <wall>3.439903259277344E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="13">
+      <cpu>2.330000000000609E-03</cpu>
+      <wall>3.005027770996094E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="13">
+      <cpu>1.866599999999785E-02</cpu>
+      <wall>2.027487754821777E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.176629999999985E-01</cpu>
+      <wall>1.216690540313721E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.176560000000002E-01</cpu>
+      <wall>1.216609477996826E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.032019999999996E-01</cpu>
+      <wall>1.042249202728271E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.749000000000223E-03</cpu>
+      <wall>1.749038696289062E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>7.203999999999766E-03</cpu>
+      <wall>1.011514663696289E-02</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.414000000000584E-03</cpu>
+      <wall>4.462003707885742E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 5:38"></closed>
+</qes:espresso>

1_data_prepare/data/disp-15/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    -0.002013267405  -0.001932658288   0.000971941736
+  C     0.126989783131   0.127922665547   0.119896743795
+  C     1.001482406456   1.000540784079   0.502082368130
+  C     0.126533369871   0.124838580118   0.621996149988
+  C     0.002375667004   0.496950586435  -0.000376792796
+  C     0.127144721176   0.624100760493   0.124848438252
+  C     0.000615689153   0.496353575418   0.502634464487
+  C     0.124534089167   0.624598104723   0.627128656160
+  C     0.499084357192   0.003506130667  -0.002591824465
+  C     0.625996899834   0.126943972680   0.122537658561
+  C     0.496831024980  -0.001194997992   0.499220387141
+  C     0.624815468010   0.130104055909   0.621594878633
+  C     0.505592098743   0.494999483727  -0.000836123503
+  C     0.624931216904   0.626187751737   0.123541115345
+  C     0.501759411597   0.498560822910   0.501333669093
+  C     0.624199804321   0.625640549972   0.624780817456
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-15/scf/pw.out

@@ -0,0 +1,538 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 5:26 
+
+     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
+     10384 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) = (  -0.0013587  -0.0014727  -0.0055804  )
+         2           C   tau(   2) = (   0.3504696   0.3491503   0.3605006  )
+         3           C   tau(   3) = (   2.1250300   2.1263617   2.8312883  )
+         4           C   tau(   4) = (   1.0561838   1.0585806   0.3554936  )
+         5           C   tau(   5) = (   0.7022614   0.0028268   0.7061540  )
+         6           C   tau(   6) = (   1.0591741   0.3563721   1.0624215  )
+         7           C   tau(   7) = (   1.4127824   0.7117032   0.7028207  )
+         8           C   tau(   8) = (   1.7702090   1.0630116   1.0594329  )
+         9           C   tau(   9) = (   0.0012930   0.7021465   0.7107703  )
+        10           C   tau(  10) = (   0.3528203   1.0585877   1.0648192  )
+        11           C   tau(  11) = (   0.7043143   1.4086294   0.7009352  )
+        12           C   tau(  12) = (   1.0630628   1.7626904   1.0676174  )
+        13           C   tau(  13) = (   0.6988525   0.7138327   1.4150502  )
+        14           C   tau(  14) = (   1.0602767   1.0584997   1.7693494  )
+        15           C   tau(  15) = (   1.4140643   1.4185878   1.4146664  )
+        16           C   tau(  16) = (   1.7683629   1.7663253   1.7675412  )
+
+     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              =    -192.47415003 Ry
+     estimated scf accuracy    <       0.86252402 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              =    -192.52496354 Ry
+     estimated scf accuracy    <       0.03009708 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.70E-05,  avg # of iterations =  3.4
+
+     total cpu time spent up to now is        2.9 secs
+
+     total energy              =    -192.53684867 Ry
+     estimated scf accuracy    <       0.00068851 Ry
+
+     iteration #  4     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.08E-06,  avg # of iterations =  5.3
+
+     total cpu time spent up to now is        4.2 secs
+
+     total energy              =    -192.53759705 Ry
+     estimated scf accuracy    <       0.00009487 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.48E-07,  avg # of iterations =  3.4
+
+     total cpu time spent up to now is        5.0 secs
+
+     total energy              =    -192.53762929 Ry
+     estimated scf accuracy    <       0.00001040 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.63E-08,  avg # of iterations =  3.7
+
+     total cpu time spent up to now is        5.9 secs
+
+     total energy              =    -192.53763244 Ry
+     estimated scf accuracy    <       0.00000036 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.61E-10,  avg # of iterations =  5.9
+
+     total cpu time spent up to now is        7.3 secs
+
+     total energy              =    -192.53763287 Ry
+     estimated scf accuracy    <       0.00000032 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.02E-10,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        8.0 secs
+
+     total energy              =    -192.53763286 Ry
+     estimated scf accuracy    <       0.00000008 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.26E-10,  avg # of iterations =  3.2
+
+     total cpu time spent up to now is        9.0 secs
+
+     total energy              =    -192.53763289 Ry
+     estimated scf accuracy    <       0.00000004 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.96E-11,  avg # of iterations =  1.1
+
+     total cpu time spent up to now is        9.6 secs
+
+     total energy              =    -192.53763289 Ry
+     estimated scf accuracy    <       0.00000002 Ry
+
+     iteration # 11     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.45E-11,  avg # of iterations =  2.2
+
+     total cpu time spent up to now is       10.3 secs
+
+     total energy              =    -192.53763289 Ry
+     estimated scf accuracy    <          4.4E-10 Ry
+
+     iteration # 12     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  6.84E-13,  avg # of iterations =  3.5
+
+     total cpu time spent up to now is       11.2 secs
+
+     total energy              =    -192.53763289 Ry
+     estimated scf accuracy    <          7.4E-10 Ry
+
+     iteration # 13     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  6.84E-13,  avg # of iterations =  3.0
+
+     total cpu time spent up to now is       12.1 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1363  -2.4040  -2.3983  -2.3669  -2.2955  -0.1264  -0.0486  -0.0058
+     0.0219   0.4878   0.5292   0.5499   0.5997   0.6574   0.7039   6.9808
+     6.9982   7.0378   7.0547   7.0954   7.1118  10.3837  10.4328  10.4441
+    10.5005  10.6059  10.6432  10.7067  10.7416  13.1558  13.4155  13.5389
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3704  -5.1239  -2.4282  -2.4081  -2.3235  -1.5715  -1.5348  -1.4604
+     1.2371   1.3320   1.3632   3.0217   3.0981   3.1539   4.0246   5.7229
+     5.7531   5.8103   7.6360   7.6647   7.7367   8.3712   8.4201   8.4934
+     9.2939   9.3285   9.4025   9.6945  10.9266  11.1178  12.2047  12.4109
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1162  -4.1313  -3.4889  -3.4721  -3.4428  -3.3812   1.0473   1.0944
+     1.1466   1.1870   2.7413   2.7996   2.8373   2.8766   5.4867   5.5006
+     5.5834   5.5977   6.1680   7.5937   7.6549   7.6965   7.7542   8.0415
+     8.0662  10.3141  10.3827  10.4230  10.4554  10.7400  10.8448  11.1867
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1164  -5.3847  -5.3260  -3.1988  -3.1642  -0.7201  -0.6145  -0.5500
+     1.6242   1.6621   2.3914   3.9703   4.6550   4.6910   5.4667   5.5377
+     6.0080   6.0464   6.0698   6.2039   7.4208   7.4492   7.6387   8.4863
+     8.5616   8.5864   8.6821   9.5081   9.5900   9.8135  10.0372  12.0316
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3709  -5.1222  -2.4196  -2.3990  -2.3491  -1.5484  -1.5333  -1.4963
+     1.2567   1.3384   1.3787   3.0578   3.1316   3.1493   3.9985   5.6752
+     5.7230   5.7714   7.6475   7.6932   7.7510   8.3247   8.3820   8.4560
+     9.3122   9.3741   9.4241   9.6597  10.9112  11.1602  12.2073  12.4690
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3702  -5.1236  -2.4541  -2.3954  -2.3259  -1.5875  -1.5348  -1.4478
+     1.2452   1.3328   1.4135   3.0386   3.1129   3.2146   3.9856   5.6551
+     5.6887   5.7646   7.6645   7.6977   7.7573   8.3028   8.3451   8.4448
+     9.3478   9.3873   9.4441   9.6252  10.9205  11.1702  12.2174  12.4850
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3715  -5.1186  -2.4474  -2.4006  -2.3478  -1.5877  -1.5267  -1.4757
+     1.3160   1.3434   1.4210   3.1114   3.1661   3.2412   3.9247   5.5802
+     5.6057   5.6633   7.7027   7.7559   7.7772   8.2333   8.2724   8.3325
+     9.4082   9.4630   9.4952   9.5328  11.0189  11.1190  12.3715  12.4709
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1162  -4.1317  -3.5064  -3.4639  -3.4351  -3.3785   1.0435   1.0881
+     1.1349   1.2084   2.7172   2.8102   2.8490   2.8778   5.4813   5.5119
+     5.5738   5.6038   6.1675   7.5684   7.6743   7.7107   7.7468   8.0195
+     8.0880  10.3006  10.3645  10.3874  10.5278  10.7147  10.8704  11.1794
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1161  -4.1316  -3.5359  -3.4545  -3.4167  -3.3760   1.0321   1.0967
+     1.1407   1.2050   2.7156   2.7827   2.8391   2.9141   5.4811   5.5216
+     5.5633   5.6073   6.1708   7.5749   7.6548   7.7046   7.7725   7.9976
+     8.1027  10.2571  10.3549  10.4454  10.5223  10.7164  10.8839  11.1588
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1129  -5.3857  -5.3317  -3.1860  -3.1682  -0.7561  -0.5924  -0.5276
+     1.5332   1.6932   2.4254   3.9796   4.6252   4.6327   5.5152   5.5703
+     6.0254   6.0401   6.1280   6.1747   7.3370   7.4775   7.7080   8.5015
+     8.5498   8.6386   8.6579   9.4438   9.5337   9.9630   9.9893  11.9662
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1183  -5.3864  -5.3206  -3.1935  -3.1751  -0.7102  -0.6088  -0.5711
+     1.6319   1.7006   2.3663   3.9625   4.6960   4.7132   5.4477   5.4948
+     6.0206   6.0384   6.0751   6.1726   7.4201   7.4848   7.6023   8.4729
+     8.5095   8.5755   8.7098   9.5243   9.6303   9.8295   9.9845  12.0878
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1109  -5.3908  -5.3300  -3.2191  -3.1292  -0.7745  -0.5704  -0.5263
+     1.5297   1.6529   2.4483   3.9888   4.5354   4.6610   5.5345   5.6166
+     6.0000   6.0393   6.1455   6.2040   7.3347   7.4445   7.7431   8.5119
+     8.5557   8.6466   8.6806   9.4366   9.4892   9.9433  10.0402  11.9084
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1144  -5.3728  -5.3425  -3.2009  -3.1507  -0.7583  -0.5697  -0.5369
+     1.5304   1.6265   2.4596   3.9935   4.5436   4.6229   5.5649   5.6192
+     6.0156   6.0549   6.1478   6.1830   7.3428   7.4270   7.7580   8.5252
+     8.5798   8.6348   8.6751   9.4357   9.4700   9.9602  10.0280  11.8816
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1152  -5.3758  -5.3370  -3.2347  -3.1295  -0.7179  -0.5976  -0.5823
+     1.6592   1.7009   2.3557   3.9568   4.6422   4.7979   5.4359   5.4646
+     6.0213   6.0545   6.0716   6.1585   7.4359   7.4763   7.5878   8.4252
+     8.5172   8.5681   8.7455   9.5474   9.6208   9.8359   9.9712  12.1102
+
+     highest occupied level (ev):    13.5389
+
+!    total energy              =    -192.53763289 Ry
+     estimated scf accuracy    <          3.5E-12 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.95858257 Ry
+     hartree contribution      =      15.47297890 Ry
+     xc contribution           =     -69.42550513 Ry
+     ewald contribution        =    -204.54368923 Ry
+
+     convergence has been achieved in  13 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =    -0.00713955    0.01307215    0.02876511
+     atom    2 type  1   force =     0.00619043    0.01993472   -0.03560951
+     atom    3 type  1   force =    -0.02564211   -0.03408580   -0.00698182
+     atom    4 type  1   force =     0.01942484    0.01198691   -0.01938798
+     atom    5 type  1   force =     0.02627793   -0.01197046    0.01156663
+     atom    6 type  1   force =    -0.00424387    0.00366709   -0.01338880
+     atom    7 type  1   force =     0.00570137   -0.02007490    0.02741515
+     atom    8 type  1   force =    -0.01125569   -0.00306493    0.00635019
+     atom    9 type  1   force =    -0.01623149    0.00610144   -0.00169339
+     atom   10 type  1   force =    -0.01116347    0.00908313   -0.02731016
+     atom   11 type  1   force =     0.00805302    0.02092902    0.03866210
+     atom   12 type  1   force =    -0.01880690    0.01894532   -0.02707990
+     atom   13 type  1   force =     0.04089805   -0.02957396    0.00773479
+     atom   14 type  1   force =    -0.00279240    0.01229953    0.00274287
+     atom   15 type  1   force =     0.00300451   -0.03126924    0.00716974
+     atom   16 type  1   force =    -0.01227466    0.01402001    0.00104497
+     The non-local contrib.  to forces
+     atom    1 type  1   force =    -0.00288839    0.00806670    0.02414235
+     atom    2 type  1   force =     0.00697252    0.01516079   -0.02158875
+     atom    3 type  1   force =    -0.01650168   -0.02320387   -0.00671386
+     atom    4 type  1   force =     0.01152790    0.00743162   -0.01195922
+     atom    5 type  1   force =     0.01459991   -0.00934501    0.00908653
+     atom    6 type  1   force =    -0.00085901   -0.00381040   -0.00991812
+     atom    7 type  1   force =     0.00203847   -0.01334096    0.01814273
+     atom    8 type  1   force =    -0.00995577   -0.00292167    0.00606167
+     atom    9 type  1   force =    -0.01027619    0.00959962   -0.00525557
+     atom   10 type  1   force =    -0.00695340    0.00471374   -0.01565975
+     atom   11 type  1   force =     0.00550323    0.01614846    0.02803511
+     atom   12 type  1   force =    -0.00849913    0.01603955   -0.02051051
+     atom   13 type  1   force =     0.02961659   -0.02449795    0.00170777
+     atom   14 type  1   force =    -0.00591217    0.01000712    0.00012452
+     atom   15 type  1   force =     0.00037302   -0.01973448    0.00404829
+     atom   16 type  1   force =    -0.00908452    0.00975945    0.00028809
+     The ionic contribution  to forces
+     atom    1 type  1   force =    -0.02929018    0.14071380    0.00066281
+     atom    2 type  1   force =    -0.05187602    0.09260427   -0.29536686
+     atom    3 type  1   force =    -0.21772682   -0.16585950   -0.12094780
+     atom    4 type  1   force =     0.09860847    0.11622985   -0.02482903
+     atom    5 type  1   force =     0.20977215   -0.05606036    0.00368640
+     atom    6 type  1   force =     0.07799779    0.06140723    0.04229882
+     atom    7 type  1   force =     0.08910940   -0.09661034    0.15636080
+     atom    8 type  1   force =    -0.04671346   -0.18458745    0.08171072
+     atom    9 type  1   force =    -0.14868221    0.09067647   -0.09464956
+     atom   10 type  1   force =    -0.03076210    0.15917525   -0.13460663
+     atom   11 type  1   force =    -0.01647065    0.17556707    0.14684819
+     atom   12 type  1   force =    -0.28964570   -0.00031008   -0.14276804
+     atom   13 type  1   force =     0.19724342   -0.07051840    0.07758814
+     atom   14 type  1   force =     0.11121389   -0.04656070    0.04785608
+     atom   15 type  1   force =    -0.00210316   -0.21880497    0.09411745
+     atom   16 type  1   force =     0.04932520    0.00293786    0.16203851
+     The local contribution  to forces
+     atom    1 type  1   force =     0.02467767   -0.13524360    0.00538697
+     atom    2 type  1   force =     0.05123155   -0.08674993    0.27885888
+     atom    3 type  1   force =     0.20686686    0.15307912    0.12006763
+     atom    4 type  1   force =    -0.08932107   -0.11061929    0.01669181
+     atom    5 type  1   force =    -0.19631818    0.05285995   -0.00073371
+     atom    6 type  1   force =    -0.08158592   -0.05358851   -0.04607134
+     atom    7 type  1   force =    -0.08496192    0.08899209   -0.14599180
+     atom    8 type  1   force =     0.04462932    0.18374321   -0.08073529
+     atom    9 type  1   force =     0.14179087   -0.09325620    0.09802535
+     atom   10 type  1   force =     0.02612246   -0.15402563    0.12141358
+     atom   11 type  1   force =     0.01923138   -0.16944105   -0.13415401
+     atom   12 type  1   force =     0.27747411    0.00380521    0.13447027
+     atom   13 type  1   force =    -0.18410746    0.06389746   -0.07120893
+     atom   14 type  1   force =    -0.10779428    0.04920562   -0.04496283
+     atom   15 type  1   force =     0.00508980    0.20536976   -0.09031550
+     atom   16 type  1   force =    -0.05272576    0.00190617   -0.16077926
+     The core correction contribution to forces
+     atom    1 type  1   force =     0.00036097   -0.00046513   -0.00142661
+     atom    2 type  1   force =    -0.00013726   -0.00108075    0.00248738
+     atom    3 type  1   force =     0.00171995    0.00189854    0.00061268
+     atom    4 type  1   force =    -0.00139009   -0.00105570    0.00070858
+     atom    5 type  1   force =    -0.00177648    0.00057586   -0.00047216
+     atom    6 type  1   force =     0.00020298   -0.00034121    0.00030142
+     atom    7 type  1   force =    -0.00048540    0.00088480   -0.00109688
+     atom    8 type  1   force =     0.00078403    0.00070111   -0.00068711
+     atom    9 type  1   force =     0.00093663   -0.00091919    0.00018709
+     atom   10 type  1   force =     0.00042958   -0.00078055    0.00154298
+     atom   11 type  1   force =    -0.00021022   -0.00134617   -0.00206728
+     atom   12 type  1   force =     0.00186409   -0.00058953    0.00172883
+     atom   13 type  1   force =    -0.00185503    0.00154451   -0.00035319
+     atom   14 type  1   force =    -0.00030011   -0.00035199   -0.00027506
+     atom   15 type  1   force =    -0.00035506    0.00190106   -0.00068135
+     atom   16 type  1   force =     0.00020991   -0.00058318   -0.00050273
+     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 =     0.00000035    0.00000034   -0.00000044
+     atom    2 type  1   force =    -0.00000039    0.00000031   -0.00000017
+     atom    3 type  1   force =    -0.00000045   -0.00000012   -0.00000049
+     atom    4 type  1   force =    -0.00000040    0.00000040   -0.00000012
+     atom    5 type  1   force =     0.00000049   -0.00000093   -0.00000045
+     atom    6 type  1   force =     0.00000025   -0.00000006    0.00000041
+     atom    7 type  1   force =     0.00000078   -0.00000052    0.00000028
+     atom    8 type  1   force =     0.00000016   -0.00000016    0.00000019
+     atom    9 type  1   force =    -0.00000063    0.00000071   -0.00000070
+     atom   10 type  1   force =    -0.00000004    0.00000029   -0.00000036
+     atom   11 type  1   force =    -0.00000076    0.00000068    0.00000009
+     atom   12 type  1   force =    -0.00000030    0.00000014   -0.00000046
+     atom   13 type  1   force =     0.00000051    0.00000040    0.00000097
+     atom   14 type  1   force =     0.00000023   -0.00000055    0.00000015
+     atom   15 type  1   force =    -0.00000013   -0.00000064    0.00000083
+     atom   16 type  1   force =     0.00000047   -0.00000032    0.00000035
+
+     Total force =     0.130078     Total SCF correction =     0.000003
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.38s CPU      0.48s WALL (       1 calls)
+     electrons    :     10.21s CPU     11.65s WALL (       1 calls)
+     forces       :      0.12s CPU      0.12s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.36s CPU      0.45s WALL (       1 calls)
+     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
+     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      9.23s CPU     10.42s WALL (      13 calls)
+     sum_band     :      0.90s CPU      1.12s WALL (      13 calls)
+     v_of_rho     :      0.06s CPU      0.08s WALL (      14 calls)
+     mix_rho      :      0.02s CPU      0.02s WALL (      13 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.18s CPU      0.20s WALL (     392 calls)
+     init_us_2:cp :      0.18s CPU      0.19s WALL (     392 calls)
+     cegterg      :      8.80s CPU      9.97s WALL (     182 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.72s CPU      0.73s WALL (     751 calls)
+     h_psi        :      6.87s CPU      8.09s WALL (     765 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     569 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.77s CPU      0.84s WALL (     765 calls)
+     vloc_psi     :      5.14s CPU      6.27s WALL (     765 calls)
+     add_vuspsi   :      0.91s CPU      0.92s WALL (     765 calls)
+
+     General routines
+     calbec       :      0.83s CPU      0.90s WALL (     821 calls)
+     fft          :      0.03s CPU      0.05s WALL (     150 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      13 calls)
+     fftw         :      5.49s CPU      6.73s WALL (   44020 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :     10.75s CPU     12.34s WALL
+
+ 
+   This run was terminated on:  13: 5:38   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-15/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-15/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:41:56 
+
+     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
+     13875 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:  11:41:56   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-16/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-16/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-16/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-16/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-16/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-16/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+3.078017685316245325e-03 8.991826403670255541e-01 1.783684338185103746e+00 2.667466951036754796e+00 1.787582526410050221e+00 2.679975973108605469e+00 3.583654742147790451e+00 4.445954227482673105e+00 5.176590201849234386e-03 8.841961701108513871e-01 1.774267666400496157e+00 2.685786416245872221e+00 1.788433177863545387e+00 2.682253097074917214e+00 3.592600843079292616e+00 4.451718232895666816e+00
+-1.710168391563123003e-02 8.934586538083031382e-01 1.786975815908354859e+00 2.677208450834341669e+00 -1.702583603382185062e-02 8.943102967700864436e-01 1.793643699498872035e+00 2.669001812512463712e+00 1.776242560732746556e+00 2.669134820260147034e+00 3.553483151663787698e+00 4.449256008260696227e+00 1.785348360092237741e+00 2.669493620024404823e+00 3.566039398718212627e+00 4.458400112234899737e+00
+-1.348185421169024317e-02 8.899101660661662416e-01 -5.397596798999584541e-03 8.819662716585978668e-01 1.793791555222910894e+00 2.685076908117985717e+00 1.765091256556756472e+00 2.675510908786665976e+00 1.785367666501127104e+00 2.661183387326247818e+00 1.773741266333029420e+00 2.701573818915867786e+00 3.558416419916748286e+00 4.459970095287904002e+00 3.578492730970497249e+00 4.476458003487872261e+00

1_data_prepare/data/disp-16/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-16/reconstruction/hpro.log

@@ -0,0 +1,59 @@
+
+==============================================================================
+Program HPRO
+Author: Xiaoxun Gong (xiaoxun.gong@gmail.com)
+==============================================================================
+
+Structure information:
+Primitive lattice vectors (angstrom):
+a = (   0.0000000    3.5670000    3.5670000)
+b = (   3.5670000    0.0000000    3.5670000)
+c = (   3.5670000    3.5670000    0.0000000)
+Atomic species and numbers in unit cell: C: 16.
+
+Atomic orbital basis:
+Format: siesta
+Element C:
+Orbital 1: l = 0, cutoff =  4.493 a.u., norm =  1.000
+Orbital 2: l = 0, cutoff =  4.502 a.u., norm =  1.000
+Orbital 3: l = 1, cutoff =  5.468 a.u., norm =  1.000
+Orbital 4: l = 1, cutoff =  5.479 a.u., norm =  1.000
+Orbital 5: l = 2, cutoff =  5.446 a.u., norm =  1.000
+
+Real space grid dimensions: (   48    48    48)
+
+Pseudopotential projectors:
+Format: qe
+Element C:
+Orbital 1: l = 0, cutoff =  1.310 a.u., norm =  1.000
+Orbital 2: l = 0, cutoff =  1.310 a.u., norm =  1.000
+Orbital 3: l = 1, cutoff =  1.310 a.u., norm =  1.000
+Orbital 4: l = 1, cutoff =  1.310 a.u., norm =  1.000
+
+IO done, total wall time = 0:00:00
+
+===============================================
+Reconstructing PW Hamiltonian to AOs in real space
+===============================================
+
+Calculating overlap
+
+Writing overlap matrices to disk
+
+Constructing Hamiltonian operator with 1184 blocks
+ 10%|████                                    | 119/1184 [00:19<02:51,  6.23it/s]
+ 20%|████████                                | 238/1184 [00:32<02:04,  7.61it/s]
+ 30%|████████████                            | 357/1184 [00:47<01:47,  7.70it/s]
+ 40%|████████████████                        | 476/1184 [01:03<01:32,  7.65it/s]
+ 50%|████████████████████                    | 595/1184 [01:19<01:18,  7.48it/s]
+ 60%|████████████████████████                | 714/1184 [01:34<01:01,  7.66it/s]
+ 70%|████████████████████████████▏           | 833/1184 [01:52<00:48,  7.27it/s]
+ 80%|████████████████████████████████▏       | 952/1184 [02:10<00:32,  7.13it/s]
+ 90%|████████████████████████████████████▏   | 1071/1184 [02:25<00:15,  7.36it/s]
+100%|████████████████████████████████████████| 1184/1184 [02:39<00:00,  7.41it/s]
+Done, elapsed time: 159.8s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:43
+

1_data_prepare/data/disp-16/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: 5:50">This run was terminated on:  13: 5:50   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">5.816610425969764E-03  -3.231749883694375E-02  -2.547701208580446E-02</atom>
+        <atom name="C" index="2">1.699208924549273E+00   1.688392157623467E+00   1.681686487641191E+00</atom>
+        <atom name="C" index="3">1.011132796368754E+01   1.011754795512334E+01   1.347110617078750E+01</atom>
+        <atom name="C" index="4">5.040781978722140E+00   5.059190745363584E+00   1.666674702863509E+00</atom>
+        <atom name="C" index="5">3.378041396578193E+00  -3.217416711333967E-02   3.389774760522242E+00</atom>
+        <atom name="C" index="6">5.064420604500321E+00   1.690001529575533E+00   5.074059974637566E+00</atom>
+        <atom name="C" index="7">6.772125980852241E+00   3.389495353698139E+00   3.335539056404496E+00</atom>
+        <atom name="C" index="8">8.401635843850936E+00   5.043682446547461E+00   5.055982855811767E+00</atom>
+        <atom name="C" index="9">9.782337730770885E-03   3.356611967207658E+00   3.373855917950256E+00</atom>
+        <atom name="C" index="10">1.670888600219625E+00   5.043933794762775E+00   5.028907764234959E+00</atom>
+        <atom name="C" index="11">3.352879957798499E+00   6.715109938152241E+00   3.351885205840035E+00</atom>
+        <atom name="C" index="12">5.075400750681077E+00   8.407875305238484E+00   5.105234617915614E+00</atom>
+        <atom name="C" index="13">3.379648894851147E+00   3.373819434125042E+00   6.724432464039981E+00</atom>
+        <atom name="C" index="14">5.068723745144007E+00   5.044611828050100E+00   8.428121995374312E+00</atom>
+        <atom name="C" index="15">6.789031661478504E+00   6.738837806213636E+00   6.762371193485015E+00</atom>
+        <atom name="C" index="16">8.412528235451060E+00   8.425155157386909E+00   8.459279626207911E+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>5.046255869335879E-12</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="4.76636150711855">
+      <atomic_positions>
+        <atom name="C" index="1">5.816610425969764E-03  -3.231749883694375E-02  -2.547701208580446E-02</atom>
+        <atom name="C" index="2">1.699208924549273E+00   1.688392157623467E+00   1.681686487641191E+00</atom>
+        <atom name="C" index="3">1.011132796368754E+01   1.011754795512334E+01   1.347110617078750E+01</atom>
+        <atom name="C" index="4">5.040781978722140E+00   5.059190745363584E+00   1.666674702863509E+00</atom>
+        <atom name="C" index="5">3.378041396578193E+00  -3.217416711333967E-02   3.389774760522242E+00</atom>
+        <atom name="C" index="6">5.064420604500321E+00   1.690001529575533E+00   5.074059974637566E+00</atom>
+        <atom name="C" index="7">6.772125980852241E+00   3.389495353698139E+00   3.335539056404496E+00</atom>
+        <atom name="C" index="8">8.401635843850936E+00   5.043682446547461E+00   5.055982855811767E+00</atom>
+        <atom name="C" index="9">9.782337730770885E-03   3.356611967207658E+00   3.373855917950256E+00</atom>
+        <atom name="C" index="10">1.670888600219625E+00   5.043933794762775E+00   5.028907764234959E+00</atom>
+        <atom name="C" index="11">3.352879957798499E+00   6.715109938152241E+00   3.351885205840035E+00</atom>
+        <atom name="C" index="12">5.075400750681077E+00   8.407875305238484E+00   5.105234617915614E+00</atom>
+        <atom name="C" index="13">3.379648894851147E+00   3.373819434125042E+00   6.724432464039981E+00</atom>
+        <atom name="C" index="14">5.068723745144007E+00   5.044611828050100E+00   8.428121995374312E+00</atom>
+        <atom name="C" index="15">6.789031661478504E+00   6.738837806213636E+00   6.762371193485015E+00</atom>
+        <atom name="C" index="16">8.412528235451060E+00   8.425155157386909E+00   8.459279626207911E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.626830885579608E+01</etot>
+      <eband>1.029904317014594E+01</eband>
+      <ehart>7.731484741294313E+00</ehart>
+      <vtxc>-3.815449530006551E+01</vtxc>
+      <etxc>-3.471190054383064E+01</etxc>
+      <ewald>-1.022784613320622E+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>4.965518054741919E-01</fermi_energy>
+      <highestOccupiedLevel>4.965518054741919E-01</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="7.407407407407407E-002">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
+        <npw>4909</npw>
+        <eigenvalues size="32">
+  -2.989814946065360E-01  -9.060437691065690E-02  -8.704134234225069E-02
+  -8.644757637873701E-02  -8.351129657708167E-02
+  -4.791980489898182E-03  -2.091142480276732E-03  -8.055851115704289E-04
+   2.265835990385936E-03   1.732346887982199E-02
+   1.971591569770122E-02   2.094770121724645E-02   2.195678123824697E-02
+   2.287537075722616E-02   2.654263956922105E-02
+   2.566849771322186E-01   2.574361715510644E-01   2.585044269353469E-01
+   2.591097903618583E-01   2.598400872665854E-01
+   2.623886685628868E-01   3.800855518857361E-01   3.834591160126826E-01
+   3.854599610611692E-01   3.856126321146895E-01
+   3.891620520806486E-01   3.911471142222832E-01   3.934824230647077E-01
+   3.956603727049420E-01   4.849903192764814E-01
+   4.927067655335020E-01   4.965518054741919E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708446588233522E-01  -1.882597603530048E-01  -8.941640619356690E-02
+  -8.762527884692976E-02  -8.567604324230009E-02
+  -5.821359246758608E-02  -5.602290291197080E-02  -5.417144852019297E-02
+   4.644329910085601E-02   4.784827841297916E-02
+   5.077822595353348E-02   1.121034983457613E-01   1.130977200014302E-01
+   1.164951200584091E-01   1.476667028772607E-01
+   2.095862269910646E-01   2.111499836349743E-01   2.136426763860160E-01
+   2.811185013243385E-01   2.820734303223752E-01
+   2.835688792931482E-01   3.066503197449690E-01   3.093807725351977E-01
+   3.125360442296992E-01   3.422109835847641E-01
+   3.434998484064803E-01   3.449829708904422E-01   3.556216989295395E-01
+   4.022690374702713E-01   4.082593086561024E-01
+   4.496679720964991E-01   4.558550116270647E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614993416977095E-01  -1.515587031514754E-01  -1.297111649687182E-01
+  -1.280383337905052E-01  -1.258940102952998E-01
+  -1.230347463429520E-01   3.867560076094301E-02   3.949631789535740E-02
+   4.168872701112306E-02   4.472758549747494E-02
+   1.004926762399820E-01   1.014322762381963E-01   1.045593595124683E-01
+   1.071434385487494E-01   2.018904555449830E-01
+   2.030018318633562E-01   2.044379307010911E-01   2.053714143928399E-01
+   2.270220596407267E-01   2.792016213605644E-01
+   2.799676754612742E-01   2.836975817841682E-01   2.859426988705657E-01
+   2.941047914311595E-01   2.972465721795901E-01
+   3.748126830031553E-01   3.831724665406964E-01   3.838735019471000E-01
+   3.863441031764144E-01   3.951659055793207E-01
+   3.990344850767074E-01   4.100935227265418E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.387778780781446E-17  -2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246312721843106E-01  -1.990876670731244E-01  -1.946154060020174E-01
+  -1.174185829732193E-01  -1.161296788177413E-01
+  -2.711154120334821E-02  -2.167761101666435E-02  -1.985305764833555E-02
+   5.686571636526336E-02   6.040489024727966E-02
+   8.977932162028004E-02   1.464430793980893E-01   1.684170686751960E-01
+   1.702229162040630E-01   2.037863793029517E-01
+   2.054328290509863E-01   2.214787022616782E-01   2.223473601171222E-01
+   2.249660751106485E-01   2.278911032316316E-01
+   2.702243652716693E-01   2.736739480957733E-01   2.840252850625145E-01
+   3.123154356376879E-01   3.150531373202543E-01
+   3.172620350559068E-01   3.187596051197771E-01   3.443034057802581E-01
+   3.521573670439537E-01   3.657439183582217E-01
+   3.680860910476302E-01   4.380905157641216E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01  -1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708522794795610E-01  -1.882278886090770E-01  -9.033695663875814E-02
+  -8.781351139699020E-02  -8.494270141708908E-02
+  -5.859655390727652E-02  -5.610226756297859E-02  -5.372516288913993E-02
+   4.622617878123961E-02   4.872297397248695E-02
+   5.150667023155955E-02   1.123890824532523E-01   1.145085708012359E-01
+   1.169755504215116E-01   1.466191250638326E-01
+   2.074824810372486E-01   2.094660078628500E-01   2.128608465065963E-01
+   2.815907278952032E-01   2.831674831397537E-01
+   2.846978096680142E-01   3.033311273065057E-01   3.072987075136780E-01
+   3.129392862198170E-01   3.433818821062085E-01
+   3.444899466130323E-01   3.464893308778042E-01   3.543770076392513E-01
+   4.018067667273008E-01   4.097089933968961E-01
+   4.498049551300308E-01   4.577977936081082E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01   1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708357453378122E-01  -1.882599462749524E-01  -9.053954493681357E-02
+  -8.797617388660900E-02  -8.532462387969433E-02
+  -5.887220483216163E-02  -5.602179592653908E-02  -5.375476609417298E-02
+   4.750092462566336E-02   5.013218222093904E-02
+   5.178203686977022E-02   1.137780398757808E-01   1.164398451627617E-01
+   1.186306477865693E-01   1.446904982938814E-01
+   2.052156971788271E-01   2.069441418801504E-01   2.084819583851648E-01
+   2.829652103266429E-01   2.842909251166549E-01
+   2.865389187569933E-01   3.018651828038054E-01   3.044645446466031E-01
+   3.074931256573163E-01   3.454354572221957E-01
+   3.467161717136565E-01   3.480364069177595E-01   3.522035516986642E-01
+   4.057224898298409E-01   4.084319046706506E-01
+   4.544093030437232E-01   4.573938219877126E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01  -1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708343015710305E-01  -1.882845248698100E-01  -8.974641344325596E-02
+  -8.768724765913458E-02  -8.585257954432557E-02
+  -5.805291848565293E-02  -5.603199261916479E-02  -5.414523312698406E-02
+   4.619799833099043E-02   4.927121643201490E-02
+   5.109325404039376E-02   1.124135556439110E-01   1.149991611008353E-01
+   1.167977131991824E-01   1.465473648662048E-01
+   2.084502668690867E-01   2.099871487782500E-01   2.108636990328066E-01
+   2.811266131319000E-01   2.828935683089187E-01
+   2.855601040912665E-01   3.059661403105228E-01   3.076685295482152E-01
+   3.091986488889671E-01   3.424580644171134E-01
+   3.444656080943057E-01   3.479335041294644E-01   3.540017938209385E-01
+   4.020859899401947E-01   4.096754134996363E-01
+   4.500431768494284E-01   4.580511460717999E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614950440432231E-01  -1.515799502207310E-01  -1.301912395644822E-01
+  -1.281041249198648E-01  -1.259897155023759E-01
+  -1.223254984257438E-01   3.751764276500472E-02   4.001413036035670E-02
+   4.147038569289661E-02   4.569508240964866E-02
+   9.950525142337188E-02   1.019048549571142E-01   1.043276559750344E-01
+   1.078131323979605E-01   2.008489918170649E-01
+   2.024927881814912E-01   2.048135813400144E-01   2.065023592084684E-01
+   2.267311349220348E-01   2.777431242995000E-01
+   2.813706590773725E-01   2.834081783820237E-01   2.861699388192404E-01
+   2.955111344704853E-01   2.960193140781218E-01
+   3.779432258127008E-01   3.797338795211443E-01   3.840271847482768E-01
+   3.865669667542875E-01   3.953063010134376E-01
+   3.985916506598161E-01   4.107686947966916E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   0.000000000000000E+00   2.357022607910317E-01
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614769180338308E-01  -1.516564981493253E-01  -1.310017954800820E-01
+  -1.269748398429087E-01  -1.264105248894855E-01
+  -1.221866063427882E-01   3.978779427005141E-02   4.048043229727186E-02
+   4.171783720808572E-02   4.263164588877347E-02
+   9.885376688677566E-02   1.026353889958048E-01   1.041839199441804E-01
+   1.079770669333593E-01   2.020298759761276E-01
+   2.029184867471632E-01   2.043926895316152E-01   2.050593200563861E-01
+   2.270651256153379E-01   2.769757135150674E-01
+   2.816475816397859E-01   2.833333345637822E-01   2.865466616346348E-01
+   2.940276108418226E-01   2.979112527663171E-01
+   3.782676970206633E-01   3.788541062721728E-01   3.847254685143823E-01
+   3.858749165126165E-01   3.953834330477632E-01
+   3.991380420510789E-01   4.101487538012144E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246172252342739E-01  -1.991283460001976E-01  -1.945946228976287E-01
+  -1.183596369283177E-01  -1.153957913477945E-01
+  -2.600624440091247E-02  -2.426680376087548E-02  -1.918541622534579E-02
+   5.969395393781236E-02   6.272858532852862E-02
+   8.720820173108809E-02   1.453770004574759E-01   1.714731905863319E-01
+   1.742379875069375E-01   1.979973365388701E-01
+   2.043209975417015E-01   2.196635435050461E-01   2.223964315762620E-01
+   2.235385233128923E-01   2.278708478700537E-01
+   2.725863506909840E-01   2.749768801121020E-01   2.796553207029661E-01
+   3.081561029678516E-01   3.133687384134159E-01
+   3.178431747942110E-01   3.205035315409922E-01   3.496737818416791E-01
+   3.538951590335032E-01   3.615527894425857E-01
+   3.671783350323291E-01   4.438673956061966E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246463237522325E-01  -1.989502252448002E-01  -1.947368273753048E-01
+  -1.184872528099148E-01  -1.151343997664566E-01
+  -2.638916458110144E-02  -2.345227326628725E-02  -1.899310991007065E-02
+   5.677168909027495E-02   6.223110650957674E-02
+   8.891931342893739E-02   1.459246974124423E-01   1.682696426273798E-01
+   1.726508932570985E-01   2.011321418013775E-01
+   2.055664340889534E-01   2.212325152377353E-01   2.230954705126690E-01
+   2.236620853362301E-01   2.278318320695441E-01
+   2.698098254562769E-01   2.752704347215388E-01   2.825906779162863E-01
+   3.109713775568467E-01   3.134701749888922E-01
+   3.184096392025130E-01   3.195819197828742E-01   3.465053795671897E-01
+   3.515331285395494E-01   3.650241290429790E-01
+   3.679257128307023E-01   4.401475073150189E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246043341412073E-01  -1.990123315217643E-01  -1.947392673892171E-01
+  -1.186765154390437E-01  -1.149624833681782E-01
+  -2.679842460851089E-02  -2.290176941942941E-02  -1.953452605548581E-02
+   5.958039680884604E-02   6.114311972740361E-02
+   8.798681085501403E-02   1.458376349246061E-01   1.690902137401702E-01
+   1.742497723178623E-01   2.006650999256447E-01
+   2.040573202393826E-01   2.196112076313472E-01   2.225693140834579E-01
+   2.236605919566665E-01   2.285115197267252E-01
+   2.722623093308287E-01   2.737066511711446E-01   2.814319532154568E-01
+   3.105448424963065E-01   3.135096132411542E-01
+   3.173806560980528E-01   3.197149208997748E-01   3.469955026348165E-01
+   3.540477059130142E-01   3.619454953323236E-01
+   3.686455243164679E-01   4.419967119540462E-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">
+  -2.247399669765444E-01  -1.972570877353777E-01  -1.963483923676188E-01
+  -1.171230637183129E-01  -1.164915771530294E-01
+  -2.700453619517516E-02  -2.160226669387707E-02  -1.972623702778709E-02
+   5.681887947529872E-02   6.008684341211661E-02
+   8.979432642550857E-02   1.462703619297106E-01   1.688903269470654E-01
+   1.697774165672432E-01   2.039930688966894E-01
+   2.053121445883669E-01   2.213705078714805E-01   2.217820076726124E-01
+   2.264860893746635E-01   2.272001288333387E-01
+   2.701172587366725E-01   2.735034395302183E-01   2.842941370233097E-01
+   3.115494317187597E-01   3.144740495933458E-01
+   3.179461812117110E-01   3.198852847924250E-01   3.472545133161332E-01
+   3.490082499279217E-01   3.659255708074934E-01
+   3.679974067179641E-01   4.377234368232532E-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">
+  -2.245472374449425E-01  -1.975249728135671E-01  -1.964237554850933E-01
+  -1.170793908514194E-01  -1.165487597929311E-01
+  -2.621850988146966E-02  -2.195661120009355E-02  -2.126533758440026E-02
+   6.049248644394382E-02   6.208993727694153E-02
+   8.708624751836831E-02   1.452526609336143E-01   1.725442033382761E-01
+   1.735318953018496E-01   2.003397396051376E-01
+   2.015983781378383E-01   2.213630542687323E-01   2.219364408664581E-01
+   2.235661946632062E-01   2.265287257224486E-01
+   2.727811952056519E-01   2.746404589049674E-01   2.794547292538465E-01
+   3.102614011133746E-01   3.125391094697481E-01
+   3.162144485103698E-01   3.207582315329316E-01   3.512355302092495E-01
+   3.531210125208432E-01   3.618950677360592E-01
+   3.663929819232245E-01   4.441826863187502E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+  -1.035132218139888E-03   1.736116730310670E-02   8.739387997367447E-03
+  -2.180700802462027E-03  -1.165538036416731E-02   1.922501128568564E-03
+  -3.671989012396289E-04  -1.019286261115213E-02   5.251470122638793E-03
+   6.913478587382003E-03  -1.722461731636450E-03  -2.169703728017867E-04
+   7.405888362959711E-04   1.474220126181106E-02  -7.905972853892169E-03
+  -5.332731596732870E-05  -5.409040290697031E-03  -1.285331653357128E-02
+  -2.279607385080316E-02  -7.892704108292349E-03   1.717777217478447E-02
+   1.807444092647802E-02   4.715158016279059E-03  -2.544661900827448E-03
+  -5.116953530593434E-03  -5.952329642019446E-03  -2.246455920215125E-03
+   8.065500486281142E-03  -2.804316259974750E-03   6.325478641021723E-03
+   1.100089131043294E-02   1.082318742228367E-02   1.403685759016223E-02
+  -5.379174519361291E-03   1.368810434577912E-03  -2.076159630371844E-02
+  -8.026055422563094E-04  -2.710021032547326E-03   7.938236105491565E-03
+  -2.216728893943030E-03  -4.423735211127861E-04   2.541831101027193E-03
+  -2.250389311836393E-02  -2.475916391847840E-03  -4.909234095489243E-04
+   1.765688854625996E-02   2.246881515389022E-03  -1.691363756648682E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>9.485702000000000E+00</cpu>
+      <wall>1.079585504531860E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.820200000000000E-01</cpu>
+      <wall>4.734449386596680E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.035800000000000E-02</cpu>
+      <wall>1.542115211486816E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.231999999999997E-03</cpu>
+      <wall>1.232862472534180E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.033000000000001E-03</cpu>
+      <wall>3.855943679809570E-03</wall>
+    </partial>
+    <partial label="fft" calls="130">
+      <cpu>2.978400000000292E-02</cpu>
+      <wall>4.182720184326172E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="38847">
+      <cpu>2.438973000000058E+00</cpu>
+      <wall>3.028554916381836E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>5.435000000000002E-03</cpu>
+      <wall>9.479999542236328E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="12">
+      <cpu>5.458400000000374E-02</cpu>
+      <wall>6.531572341918945E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="13">
+      <cpu>5.639099999999964E-02</cpu>
+      <wall>6.755685806274414E-02</wall>
+    </partial>
+    <partial label="v_h" calls="12">
+      <cpu>3.083999999997644E-03</cpu>
+      <wall>3.639936447143555E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.595340000000000E-01</cpu>
+      <wall>4.418358802795410E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="336">
+      <cpu>1.554339999999979E-01</cpu>
+      <wall>1.695334911346436E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="336">
+      <cpu>1.534330000000033E-01</cpu>
+      <wall>1.677639484405518E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>5.191999999999974E-03</cpu>
+      <wall>6.338119506835938E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>5.133999999999861E-03</cpu>
+      <wall>6.270647048950195E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.356000000000000E-01</cpu>
+      <wall>4.112617969512939E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.355290000000001E-01</cpu>
+      <wall>4.111931324005127E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.353190000000000E-01</cpu>
+      <wall>4.109652042388916E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.758400000000000E-01</cpu>
+      <wall>3.473436832427979E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="714">
+      <cpu>6.058943000000011E+00</cpu>
+      <wall>7.132690191268921E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="714">
+      <cpu>6.055181999999990E+00</cpu>
+      <wall>7.129055976867676E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="714">
+      <cpu>6.016562999999993E+00</cpu>
+      <wall>7.086176156997681E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="714">
+      <cpu>4.518885000000010E+00</cpu>
+      <wall>5.514890909194946E+00</wall>
+    </partial>
+    <partial label="fftw" calls="38706">
+      <cpu>4.813485999999974E+00</cpu>
+      <wall>5.872990846633911E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="714">
+      <cpu>6.723710000000054E-01</cpu>
+      <wall>7.366280555725098E-01</wall>
+    </partial>
+    <partial label="calbec" calls="770">
+      <cpu>7.281039999999965E-01</cpu>
+      <wall>7.940728664398193E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="714">
+      <cpu>8.169119999999985E-01</cpu>
+      <wall>8.267257213592529E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.052700000000003E-02</cpu>
+      <wall>3.354501724243164E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.886299999999996E-02</cpu>
+      <wall>1.995491981506348E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="700">
+      <cpu>6.829109999999847E-01</cpu>
+      <wall>6.940050125122070E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.757000000000127E-03</cpu>
+      <wall>9.807348251342773E-03</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>8.965128999999999E+00</cpu>
+      <wall>1.017257189750671E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="11">
+      <cpu>8.115801999999999E+00</cpu>
+      <wall>9.158214330673218E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="154">
+      <cpu>7.757720999999999E+00</cpu>
+      <wall>8.792804718017578E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="154">
+      <cpu>1.363749999999921E-01</cpu>
+      <wall>1.394603252410889E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="546">
+      <cpu>1.556780000000018E-01</cpu>
+      <wall>1.601719856262207E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="546">
+      <cpu>1.842800000000544E-02</cpu>
+      <wall>1.912760734558105E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="546">
+      <cpu>4.831799999999902E-01</cpu>
+      <wall>4.940381050109863E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="686">
+      <cpu>6.684800000000024E-01</cpu>
+      <wall>6.776835918426514E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="415">
+      <cpu>3.496260000000024E-01</cpu>
+      <wall>3.509426116943359E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="11">
+      <cpu>7.806329999999999E-01</cpu>
+      <wall>9.320921897888184E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="11">
+      <cpu>6.600000000211992E-05</cpu>
+      <wall>6.437301635742188E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="11">
+      <cpu>7.763040000000014E-01</cpu>
+      <wall>9.257347583770752E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="154">
+      <cpu>1.015700000001196E-02</cpu>
+      <wall>1.210212707519531E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="154">
+      <cpu>6.396800000000624E-02</cpu>
+      <wall>7.163023948669434E-02</wall>
+    </partial>
+    <partial label="ffts" calls="11">
+      <cpu>1.882000000000161E-03</cpu>
+      <wall>2.723932266235352E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="11">
+      <cpu>1.365000000001615E-03</cpu>
+      <wall>2.445697784423828E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="11">
+      <cpu>1.275300000000001E-02</cpu>
+      <wall>1.469302177429199E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.157380000000003E-01</cpu>
+      <wall>1.177890300750732E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.157290000000000E-01</cpu>
+      <wall>1.177799701690674E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>9.947200000000045E-02</cpu>
+      <wall>1.005258560180664E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.747999999999195E-03</cpu>
+      <wall>1.745939254760742E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.962999999999610E-03</cpu>
+      <wall>9.960889816284180E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.424999999999457E-03</cpu>
+      <wall>4.420995712280273E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 5:50"></closed>
+</qes:espresso>

1_data_prepare/data/disp-16/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: 5:50">This run was terminated on:  13: 5:50   3 Mar 2026</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>8</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>diamond</prefix>
+      <pseudo_dir>../../../../pseudos</pseudo_dir>
+      <outdir>./</outdir>
+      <stress>false</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000E-05</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
+      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
+      <verbosity>low</verbosity>
+      <print_every>100000</print_every>
+      <fcp>false</fcp>
+      <rism>false</rism>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="9.53272299824090">
+      <atomic_positions>
+        <atom name="C" index="1">5.816610425969764E-03  -3.231749883694375E-02  -2.547701208580446E-02</atom>
+        <atom name="C" index="2">1.699208924549273E+00   1.688392157623467E+00   1.681686487641191E+00</atom>
+        <atom name="C" index="3">1.011132796368754E+01   1.011754795512334E+01   1.347110617078750E+01</atom>
+        <atom name="C" index="4">5.040781978722140E+00   5.059190745363584E+00   1.666674702863509E+00</atom>
+        <atom name="C" index="5">3.378041396578193E+00  -3.217416711333967E-02   3.389774760522242E+00</atom>
+        <atom name="C" index="6">5.064420604500321E+00   1.690001529575533E+00   5.074059974637566E+00</atom>
+        <atom name="C" index="7">6.772125980852241E+00   3.389495353698139E+00   3.335539056404496E+00</atom>
+        <atom name="C" index="8">8.401635843850936E+00   5.043682446547461E+00   5.055982855811767E+00</atom>
+        <atom name="C" index="9">9.782337730770885E-03   3.356611967207658E+00   3.373855917950256E+00</atom>
+        <atom name="C" index="10">1.670888600219625E+00   5.043933794762775E+00   5.028907764234959E+00</atom>
+        <atom name="C" index="11">3.352879957798499E+00   6.715109938152241E+00   3.351885205840035E+00</atom>
+        <atom name="C" index="12">5.075400750681077E+00   8.407875305238484E+00   5.105234617915614E+00</atom>
+        <atom name="C" index="13">3.379648894851147E+00   3.373819434125042E+00   6.724432464039981E+00</atom>
+        <atom name="C" index="14">5.068723745144007E+00   5.044611828050100E+00   8.428121995374312E+00</atom>
+        <atom name="C" index="15">6.789031661478504E+00   6.738837806213636E+00   6.762371193485015E+00</atom>
+        <atom name="C" index="16">8.412528235451060E+00   8.425155157386909E+00   8.459279626207911E+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>5.046255869335879E-12</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/">
+      <species name="C">
+        <mass>1.201100000000000E+01</mass>
+        <pseudo_file>C.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="16" alat="4.76636150711855">
+      <atomic_positions>
+        <atom name="C" index="1">5.816610425969764E-03  -3.231749883694375E-02  -2.547701208580446E-02</atom>
+        <atom name="C" index="2">1.699208924549273E+00   1.688392157623467E+00   1.681686487641191E+00</atom>
+        <atom name="C" index="3">1.011132796368754E+01   1.011754795512334E+01   1.347110617078750E+01</atom>
+        <atom name="C" index="4">5.040781978722140E+00   5.059190745363584E+00   1.666674702863509E+00</atom>
+        <atom name="C" index="5">3.378041396578193E+00  -3.217416711333967E-02   3.389774760522242E+00</atom>
+        <atom name="C" index="6">5.064420604500321E+00   1.690001529575533E+00   5.074059974637566E+00</atom>
+        <atom name="C" index="7">6.772125980852241E+00   3.389495353698139E+00   3.335539056404496E+00</atom>
+        <atom name="C" index="8">8.401635843850936E+00   5.043682446547461E+00   5.055982855811767E+00</atom>
+        <atom name="C" index="9">9.782337730770885E-03   3.356611967207658E+00   3.373855917950256E+00</atom>
+        <atom name="C" index="10">1.670888600219625E+00   5.043933794762775E+00   5.028907764234959E+00</atom>
+        <atom name="C" index="11">3.352879957798499E+00   6.715109938152241E+00   3.351885205840035E+00</atom>
+        <atom name="C" index="12">5.075400750681077E+00   8.407875305238484E+00   5.105234617915614E+00</atom>
+        <atom name="C" index="13">3.379648894851147E+00   3.373819434125042E+00   6.724432464039981E+00</atom>
+        <atom name="C" index="14">5.068723745144007E+00   5.044611828050100E+00   8.428121995374312E+00</atom>
+        <atom name="C" index="15">6.789031661478504E+00   6.738837806213636E+00   6.762371193485015E+00</atom>
+        <atom name="C" index="16">8.412528235451060E+00   8.425155157386909E+00   8.459279626207911E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.626830885579608E+01</etot>
+      <eband>1.029904317014594E+01</eband>
+      <ehart>7.731484741294313E+00</ehart>
+      <vtxc>-3.815449530006551E+01</vtxc>
+      <etxc>-3.471190054383064E+01</etxc>
+      <ewald>-1.022784613320622E+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>4.965518054741919E-01</fermi_energy>
+      <highestOccupiedLevel>4.965518054741919E-01</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="7.407407407407407E-002">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
+        <npw>4909</npw>
+        <eigenvalues size="32">
+  -2.989814946065360E-01  -9.060437691065690E-02  -8.704134234225069E-02
+  -8.644757637873701E-02  -8.351129657708167E-02
+  -4.791980489898182E-03  -2.091142480276732E-03  -8.055851115704289E-04
+   2.265835990385936E-03   1.732346887982199E-02
+   1.971591569770122E-02   2.094770121724645E-02   2.195678123824697E-02
+   2.287537075722616E-02   2.654263956922105E-02
+   2.566849771322186E-01   2.574361715510644E-01   2.585044269353469E-01
+   2.591097903618583E-01   2.598400872665854E-01
+   2.623886685628868E-01   3.800855518857361E-01   3.834591160126826E-01
+   3.854599610611692E-01   3.856126321146895E-01
+   3.891620520806486E-01   3.911471142222832E-01   3.934824230647077E-01
+   3.956603727049420E-01   4.849903192764814E-01
+   4.927067655335020E-01   4.965518054741919E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708446588233522E-01  -1.882597603530048E-01  -8.941640619356690E-02
+  -8.762527884692976E-02  -8.567604324230009E-02
+  -5.821359246758608E-02  -5.602290291197080E-02  -5.417144852019297E-02
+   4.644329910085601E-02   4.784827841297916E-02
+   5.077822595353348E-02   1.121034983457613E-01   1.130977200014302E-01
+   1.164951200584091E-01   1.476667028772607E-01
+   2.095862269910646E-01   2.111499836349743E-01   2.136426763860160E-01
+   2.811185013243385E-01   2.820734303223752E-01
+   2.835688792931482E-01   3.066503197449690E-01   3.093807725351977E-01
+   3.125360442296992E-01   3.422109835847641E-01
+   3.434998484064803E-01   3.449829708904422E-01   3.556216989295395E-01
+   4.022690374702713E-01   4.082593086561024E-01
+   4.496679720964991E-01   4.558550116270647E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614993416977095E-01  -1.515587031514754E-01  -1.297111649687182E-01
+  -1.280383337905052E-01  -1.258940102952998E-01
+  -1.230347463429520E-01   3.867560076094301E-02   3.949631789535740E-02
+   4.168872701112306E-02   4.472758549747494E-02
+   1.004926762399820E-01   1.014322762381963E-01   1.045593595124683E-01
+   1.071434385487494E-01   2.018904555449830E-01
+   2.030018318633562E-01   2.044379307010911E-01   2.053714143928399E-01
+   2.270220596407267E-01   2.792016213605644E-01
+   2.799676754612742E-01   2.836975817841682E-01   2.859426988705657E-01
+   2.941047914311595E-01   2.972465721795901E-01
+   3.748126830031553E-01   3.831724665406964E-01   3.838735019471000E-01
+   3.863441031764144E-01   3.951659055793207E-01
+   3.990344850767074E-01   4.100935227265418E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.387778780781446E-17  -2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246312721843106E-01  -1.990876670731244E-01  -1.946154060020174E-01
+  -1.174185829732193E-01  -1.161296788177413E-01
+  -2.711154120334821E-02  -2.167761101666435E-02  -1.985305764833555E-02
+   5.686571636526336E-02   6.040489024727966E-02
+   8.977932162028004E-02   1.464430793980893E-01   1.684170686751960E-01
+   1.702229162040630E-01   2.037863793029517E-01
+   2.054328290509863E-01   2.214787022616782E-01   2.223473601171222E-01
+   2.249660751106485E-01   2.278911032316316E-01
+   2.702243652716693E-01   2.736739480957733E-01   2.840252850625145E-01
+   3.123154356376879E-01   3.150531373202543E-01
+   3.172620350559068E-01   3.187596051197771E-01   3.443034057802581E-01
+   3.521573670439537E-01   3.657439183582217E-01
+   3.680860910476302E-01   4.380905157641216E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01  -1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708522794795610E-01  -1.882278886090770E-01  -9.033695663875814E-02
+  -8.781351139699020E-02  -8.494270141708908E-02
+  -5.859655390727652E-02  -5.610226756297859E-02  -5.372516288913993E-02
+   4.622617878123961E-02   4.872297397248695E-02
+   5.150667023155955E-02   1.123890824532523E-01   1.145085708012359E-01
+   1.169755504215116E-01   1.466191250638326E-01
+   2.074824810372486E-01   2.094660078628500E-01   2.128608465065963E-01
+   2.815907278952032E-01   2.831674831397537E-01
+   2.846978096680142E-01   3.033311273065057E-01   3.072987075136780E-01
+   3.129392862198170E-01   3.433818821062085E-01
+   3.444899466130323E-01   3.464893308778042E-01   3.543770076392513E-01
+   4.018067667273008E-01   4.097089933968961E-01
+   4.498049551300308E-01   4.577977936081082E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01   1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708357453378122E-01  -1.882599462749524E-01  -9.053954493681357E-02
+  -8.797617388660900E-02  -8.532462387969433E-02
+  -5.887220483216163E-02  -5.602179592653908E-02  -5.375476609417298E-02
+   4.750092462566336E-02   5.013218222093904E-02
+   5.178203686977022E-02   1.137780398757808E-01   1.164398451627617E-01
+   1.186306477865693E-01   1.446904982938814E-01
+   2.052156971788271E-01   2.069441418801504E-01   2.084819583851648E-01
+   2.829652103266429E-01   2.842909251166549E-01
+   2.865389187569933E-01   3.018651828038054E-01   3.044645446466031E-01
+   3.074931256573163E-01   3.454354572221957E-01
+   3.467161717136565E-01   3.480364069177595E-01   3.522035516986642E-01
+   4.057224898298409E-01   4.084319046706506E-01
+   4.544093030437232E-01   4.573938219877126E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01  -1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708343015710305E-01  -1.882845248698100E-01  -8.974641344325596E-02
+  -8.768724765913458E-02  -8.585257954432557E-02
+  -5.805291848565293E-02  -5.603199261916479E-02  -5.414523312698406E-02
+   4.619799833099043E-02   4.927121643201490E-02
+   5.109325404039376E-02   1.124135556439110E-01   1.149991611008353E-01
+   1.167977131991824E-01   1.465473648662048E-01
+   2.084502668690867E-01   2.099871487782500E-01   2.108636990328066E-01
+   2.811266131319000E-01   2.828935683089187E-01
+   2.855601040912665E-01   3.059661403105228E-01   3.076685295482152E-01
+   3.091986488889671E-01   3.424580644171134E-01
+   3.444656080943057E-01   3.479335041294644E-01   3.540017938209385E-01
+   4.020859899401947E-01   4.096754134996363E-01
+   4.500431768494284E-01   4.580511460717999E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614950440432231E-01  -1.515799502207310E-01  -1.301912395644822E-01
+  -1.281041249198648E-01  -1.259897155023759E-01
+  -1.223254984257438E-01   3.751764276500472E-02   4.001413036035670E-02
+   4.147038569289661E-02   4.569508240964866E-02
+   9.950525142337188E-02   1.019048549571142E-01   1.043276559750344E-01
+   1.078131323979605E-01   2.008489918170649E-01
+   2.024927881814912E-01   2.048135813400144E-01   2.065023592084684E-01
+   2.267311349220348E-01   2.777431242995000E-01
+   2.813706590773725E-01   2.834081783820237E-01   2.861699388192404E-01
+   2.955111344704853E-01   2.960193140781218E-01
+   3.779432258127008E-01   3.797338795211443E-01   3.840271847482768E-01
+   3.865669667542875E-01   3.953063010134376E-01
+   3.985916506598161E-01   4.107686947966916E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   0.000000000000000E+00   2.357022607910317E-01
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614769180338308E-01  -1.516564981493253E-01  -1.310017954800820E-01
+  -1.269748398429087E-01  -1.264105248894855E-01
+  -1.221866063427882E-01   3.978779427005141E-02   4.048043229727186E-02
+   4.171783720808572E-02   4.263164588877347E-02
+   9.885376688677566E-02   1.026353889958048E-01   1.041839199441804E-01
+   1.079770669333593E-01   2.020298759761276E-01
+   2.029184867471632E-01   2.043926895316152E-01   2.050593200563861E-01
+   2.270651256153379E-01   2.769757135150674E-01
+   2.816475816397859E-01   2.833333345637822E-01   2.865466616346348E-01
+   2.940276108418226E-01   2.979112527663171E-01
+   3.782676970206633E-01   3.788541062721728E-01   3.847254685143823E-01
+   3.858749165126165E-01   3.953834330477632E-01
+   3.991380420510789E-01   4.101487538012144E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246172252342739E-01  -1.991283460001976E-01  -1.945946228976287E-01
+  -1.183596369283177E-01  -1.153957913477945E-01
+  -2.600624440091247E-02  -2.426680376087548E-02  -1.918541622534579E-02
+   5.969395393781236E-02   6.272858532852862E-02
+   8.720820173108809E-02   1.453770004574759E-01   1.714731905863319E-01
+   1.742379875069375E-01   1.979973365388701E-01
+   2.043209975417015E-01   2.196635435050461E-01   2.223964315762620E-01
+   2.235385233128923E-01   2.278708478700537E-01
+   2.725863506909840E-01   2.749768801121020E-01   2.796553207029661E-01
+   3.081561029678516E-01   3.133687384134159E-01
+   3.178431747942110E-01   3.205035315409922E-01   3.496737818416791E-01
+   3.538951590335032E-01   3.615527894425857E-01
+   3.671783350323291E-01   4.438673956061966E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246463237522325E-01  -1.989502252448002E-01  -1.947368273753048E-01
+  -1.184872528099148E-01  -1.151343997664566E-01
+  -2.638916458110144E-02  -2.345227326628725E-02  -1.899310991007065E-02
+   5.677168909027495E-02   6.223110650957674E-02
+   8.891931342893739E-02   1.459246974124423E-01   1.682696426273798E-01
+   1.726508932570985E-01   2.011321418013775E-01
+   2.055664340889534E-01   2.212325152377353E-01   2.230954705126690E-01
+   2.236620853362301E-01   2.278318320695441E-01
+   2.698098254562769E-01   2.752704347215388E-01   2.825906779162863E-01
+   3.109713775568467E-01   3.134701749888922E-01
+   3.184096392025130E-01   3.195819197828742E-01   3.465053795671897E-01
+   3.515331285395494E-01   3.650241290429790E-01
+   3.679257128307023E-01   4.401475073150189E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246043341412073E-01  -1.990123315217643E-01  -1.947392673892171E-01
+  -1.186765154390437E-01  -1.149624833681782E-01
+  -2.679842460851089E-02  -2.290176941942941E-02  -1.953452605548581E-02
+   5.958039680884604E-02   6.114311972740361E-02
+   8.798681085501403E-02   1.458376349246061E-01   1.690902137401702E-01
+   1.742497723178623E-01   2.006650999256447E-01
+   2.040573202393826E-01   2.196112076313472E-01   2.225693140834579E-01
+   2.236605919566665E-01   2.285115197267252E-01
+   2.722623093308287E-01   2.737066511711446E-01   2.814319532154568E-01
+   3.105448424963065E-01   3.135096132411542E-01
+   3.173806560980528E-01   3.197149208997748E-01   3.469955026348165E-01
+   3.540477059130142E-01   3.619454953323236E-01
+   3.686455243164679E-01   4.419967119540462E-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">
+  -2.247399669765444E-01  -1.972570877353777E-01  -1.963483923676188E-01
+  -1.171230637183129E-01  -1.164915771530294E-01
+  -2.700453619517516E-02  -2.160226669387707E-02  -1.972623702778709E-02
+   5.681887947529872E-02   6.008684341211661E-02
+   8.979432642550857E-02   1.462703619297106E-01   1.688903269470654E-01
+   1.697774165672432E-01   2.039930688966894E-01
+   2.053121445883669E-01   2.213705078714805E-01   2.217820076726124E-01
+   2.264860893746635E-01   2.272001288333387E-01
+   2.701172587366725E-01   2.735034395302183E-01   2.842941370233097E-01
+   3.115494317187597E-01   3.144740495933458E-01
+   3.179461812117110E-01   3.198852847924250E-01   3.472545133161332E-01
+   3.490082499279217E-01   3.659255708074934E-01
+   3.679974067179641E-01   4.377234368232532E-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">
+  -2.245472374449425E-01  -1.975249728135671E-01  -1.964237554850933E-01
+  -1.170793908514194E-01  -1.165487597929311E-01
+  -2.621850988146966E-02  -2.195661120009355E-02  -2.126533758440026E-02
+   6.049248644394382E-02   6.208993727694153E-02
+   8.708624751836831E-02   1.452526609336143E-01   1.725442033382761E-01
+   1.735318953018496E-01   2.003397396051376E-01
+   2.015983781378383E-01   2.213630542687323E-01   2.219364408664581E-01
+   2.235661946632062E-01   2.265287257224486E-01
+   2.727811952056519E-01   2.746404589049674E-01   2.794547292538465E-01
+   3.102614011133746E-01   3.125391094697481E-01
+   3.162144485103698E-01   3.207582315329316E-01   3.512355302092495E-01
+   3.531210125208432E-01   3.618950677360592E-01
+   3.663929819232245E-01   4.441826863187502E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+    </band_structure>
+    <forces rank="2" dims="           3          16">
+  -1.035132218139888E-03   1.736116730310670E-02   8.739387997367447E-03
+  -2.180700802462027E-03  -1.165538036416731E-02   1.922501128568564E-03
+  -3.671989012396289E-04  -1.019286261115213E-02   5.251470122638793E-03
+   6.913478587382003E-03  -1.722461731636450E-03  -2.169703728017867E-04
+   7.405888362959711E-04   1.474220126181106E-02  -7.905972853892169E-03
+  -5.332731596732870E-05  -5.409040290697031E-03  -1.285331653357128E-02
+  -2.279607385080316E-02  -7.892704108292349E-03   1.717777217478447E-02
+   1.807444092647802E-02   4.715158016279059E-03  -2.544661900827448E-03
+  -5.116953530593434E-03  -5.952329642019446E-03  -2.246455920215125E-03
+   8.065500486281142E-03  -2.804316259974750E-03   6.325478641021723E-03
+   1.100089131043294E-02   1.082318742228367E-02   1.403685759016223E-02
+  -5.379174519361291E-03   1.368810434577912E-03  -2.076159630371844E-02
+  -8.026055422563094E-04  -2.710021032547326E-03   7.938236105491565E-03
+  -2.216728893943030E-03  -4.423735211127861E-04   2.541831101027193E-03
+  -2.250389311836393E-02  -2.475916391847840E-03  -4.909234095489243E-04
+   1.765688854625996E-02   2.246881515389022E-03  -1.691363756648682E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>9.485702000000000E+00</cpu>
+      <wall>1.079585504531860E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.820200000000000E-01</cpu>
+      <wall>4.734449386596680E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.035800000000000E-02</cpu>
+      <wall>1.542115211486816E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.231999999999997E-03</cpu>
+      <wall>1.232862472534180E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.033000000000001E-03</cpu>
+      <wall>3.855943679809570E-03</wall>
+    </partial>
+    <partial label="fft" calls="130">
+      <cpu>2.978400000000292E-02</cpu>
+      <wall>4.182720184326172E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="38847">
+      <cpu>2.438973000000058E+00</cpu>
+      <wall>3.028554916381836E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>5.435000000000002E-03</cpu>
+      <wall>9.479999542236328E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="12">
+      <cpu>5.458400000000374E-02</cpu>
+      <wall>6.531572341918945E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="13">
+      <cpu>5.639099999999964E-02</cpu>
+      <wall>6.755685806274414E-02</wall>
+    </partial>
+    <partial label="v_h" calls="12">
+      <cpu>3.083999999997644E-03</cpu>
+      <wall>3.639936447143555E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.595340000000000E-01</cpu>
+      <wall>4.418358802795410E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="336">
+      <cpu>1.554339999999979E-01</cpu>
+      <wall>1.695334911346436E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="336">
+      <cpu>1.534330000000033E-01</cpu>
+      <wall>1.677639484405518E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>5.191999999999974E-03</cpu>
+      <wall>6.338119506835938E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>5.133999999999861E-03</cpu>
+      <wall>6.270647048950195E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.356000000000000E-01</cpu>
+      <wall>4.112617969512939E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.355290000000001E-01</cpu>
+      <wall>4.111931324005127E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.353190000000000E-01</cpu>
+      <wall>4.109652042388916E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.758400000000000E-01</cpu>
+      <wall>3.473436832427979E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="714">
+      <cpu>6.058943000000011E+00</cpu>
+      <wall>7.132690191268921E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="714">
+      <cpu>6.055181999999990E+00</cpu>
+      <wall>7.129055976867676E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="714">
+      <cpu>6.016562999999993E+00</cpu>
+      <wall>7.086176156997681E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="714">
+      <cpu>4.518885000000010E+00</cpu>
+      <wall>5.514890909194946E+00</wall>
+    </partial>
+    <partial label="fftw" calls="38706">
+      <cpu>4.813485999999974E+00</cpu>
+      <wall>5.872990846633911E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="714">
+      <cpu>6.723710000000054E-01</cpu>
+      <wall>7.366280555725098E-01</wall>
+    </partial>
+    <partial label="calbec" calls="770">
+      <cpu>7.281039999999965E-01</cpu>
+      <wall>7.940728664398193E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="714">
+      <cpu>8.169119999999985E-01</cpu>
+      <wall>8.267257213592529E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.052700000000003E-02</cpu>
+      <wall>3.354501724243164E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.886299999999996E-02</cpu>
+      <wall>1.995491981506348E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="700">
+      <cpu>6.829109999999847E-01</cpu>
+      <wall>6.940050125122070E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.757000000000127E-03</cpu>
+      <wall>9.807348251342773E-03</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>8.965128999999999E+00</cpu>
+      <wall>1.017257189750671E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="11">
+      <cpu>8.115801999999999E+00</cpu>
+      <wall>9.158214330673218E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="154">
+      <cpu>7.757720999999999E+00</cpu>
+      <wall>8.792804718017578E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="154">
+      <cpu>1.363749999999921E-01</cpu>
+      <wall>1.394603252410889E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="546">
+      <cpu>1.556780000000018E-01</cpu>
+      <wall>1.601719856262207E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="546">
+      <cpu>1.842800000000544E-02</cpu>
+      <wall>1.912760734558105E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="546">
+      <cpu>4.831799999999902E-01</cpu>
+      <wall>4.940381050109863E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="686">
+      <cpu>6.684800000000024E-01</cpu>
+      <wall>6.776835918426514E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="415">
+      <cpu>3.496260000000024E-01</cpu>
+      <wall>3.509426116943359E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="11">
+      <cpu>7.806329999999999E-01</cpu>
+      <wall>9.320921897888184E-01</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="11">
+      <cpu>6.600000000211992E-05</cpu>
+      <wall>6.437301635742188E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="11">
+      <cpu>7.763040000000014E-01</cpu>
+      <wall>9.257347583770752E-01</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="154">
+      <cpu>1.015700000001196E-02</cpu>
+      <wall>1.210212707519531E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="154">
+      <cpu>6.396800000000624E-02</cpu>
+      <wall>7.163023948669434E-02</wall>
+    </partial>
+    <partial label="ffts" calls="11">
+      <cpu>1.882000000000161E-03</cpu>
+      <wall>2.723932266235352E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="11">
+      <cpu>1.365000000001615E-03</cpu>
+      <wall>2.445697784423828E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="11">
+      <cpu>1.275300000000001E-02</cpu>
+      <wall>1.469302177429199E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.157380000000003E-01</cpu>
+      <wall>1.177890300750732E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.157290000000000E-01</cpu>
+      <wall>1.177799701690674E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>9.947200000000045E-02</cpu>
+      <wall>1.005258560180664E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.747999999999195E-03</cpu>
+      <wall>1.745939254760742E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>8.962999999999610E-03</cpu>
+      <wall>9.960889816284180E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.424999999999457E-03</cpu>
+      <wall>4.420995712280273E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 5:50"></closed>
+</qes:espresso>

1_data_prepare/data/disp-16/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    -0.004718468718   0.000938862825  -0.000075947858
+  C     0.123939750501   0.125544456574   0.126539266707
+  C     0.999704777253   0.998782019270   0.501269659824
+  C     0.124994080744   0.122263074351   0.625554966789
+  C    -0.001516233141   0.504401446590  -0.003256919661
+  C     0.126073904171   0.626681046723   0.124643869124
+  C    -0.003493101501   0.498332254203   0.506336863948
+  C     0.125954372637   0.624118773004   0.622293963282
+  C     0.498518872906   0.002004723294  -0.000553478493
+  C     0.623229890710   0.122826568228   0.125055733616
+  C     0.498031504608  -0.000767342155   0.498179079620
+  C     0.625882171824   0.131497648935   0.621456210882
+  C     0.498364396471   0.499229217826   0.002153787223
+  C     0.623382481229   0.626959570396   0.125003731761
+  C     0.497887761268   0.505334199277   0.501842937079
+  C     0.628418823339   0.626545574294   0.621483087256
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-16/scf/pw.out

@@ -0,0 +1,520 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 5:40 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     8 processors
+
+     MPI processes distributed on     1 nodes
+     10303 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) = (   0.0012203  -0.0067803  -0.0053452  )
+         2           C   tau(   2) = (   0.3565002   0.3542308   0.3528239  )
+         3           C   tau(   3) = (   2.1213934   2.1226984   2.8262871  )
+         4           C   tau(   4) = (   1.0575744   1.0614366   0.3496744  )
+         5           C   tau(   5) = (   0.7087254  -0.0067503   0.7111871  )
+         6           C   tau(   6) = (   1.0625339   0.3545685   1.0645563  )
+         7           C   tau(   7) = (   1.4208167   0.7111285   0.6998082  )
+         8           C   tau(   8) = (   1.7626938   1.0581829   1.0607636  )
+         9           C   tau(   9) = (   0.0020524   0.7042294   0.7078473  )
+        10           C   tau(  10) = (   0.3505585   1.0582357   1.0550832  )
+        11           C   tau(  11) = (   0.7034464   1.4088545   0.7032377  )
+        12           C   tau(  12) = (   1.0648376   1.7640029   1.0710968  )
+        13           C   tau(  13) = (   0.7090626   0.7078396   1.4108104  )
+        14           C   tau(  14) = (   1.0634367   1.0583779   1.7682507  )
+        15           C   tau(  15) = (   1.4243636   1.4138327   1.4187701  )
+        16           C   tau(  16) = (   1.7649791   1.7676282   1.7747877  )
+
+     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              =    -192.47338163 Ry
+     estimated scf accuracy    <       0.86162484 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              =    -192.52396931 Ry
+     estimated scf accuracy    <       0.03001320 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.69E-05,  avg # of iterations =  3.4
+
+     total cpu time spent up to now is        2.9 secs
+
+     total energy              =    -192.53584625 Ry
+     estimated scf accuracy    <       0.00067315 Ry
+
+     iteration #  4     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.05E-06,  avg # of iterations =  5.4
+
+     total cpu time spent up to now is        4.1 secs
+
+     total energy              =    -192.53659069 Ry
+     estimated scf accuracy    <       0.00008561 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.34E-07,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        5.0 secs
+
+     total energy              =    -192.53661436 Ry
+     estimated scf accuracy    <       0.00000690 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.08E-08,  avg # of iterations =  4.0
+
+     total cpu time spent up to now is        6.0 secs
+
+     total energy              =    -192.53661745 Ry
+     estimated scf accuracy    <       0.00000051 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  7.92E-10,  avg # of iterations =  4.9
+
+     total cpu time spent up to now is        7.0 secs
+
+     total energy              =    -192.53661770 Ry
+     estimated scf accuracy    <       0.00000003 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.84E-11,  avg # of iterations =  5.0
+
+     total cpu time spent up to now is        8.1 secs
+
+     total energy              =    -192.53661771 Ry
+     estimated scf accuracy    <       0.00000002 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  3.55E-11,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        8.9 secs
+
+     total energy              =    -192.53661771 Ry
+     estimated scf accuracy    <          7.6E-10 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.18E-12,  avg # of iterations =  4.4
+
+     total cpu time spent up to now is        9.9 secs
+
+     total energy              =    -192.53661771 Ry
+     estimated scf accuracy    <          4.5E-10 Ry
+
+     iteration # 11     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  7.01E-13,  avg # of iterations =  2.4
+
+     total cpu time spent up to now is       10.7 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1357  -2.4655  -2.3685  -2.3524  -2.2725  -0.1304  -0.0569  -0.0219
+     0.0617   0.4714   0.5365   0.5700   0.5975   0.6225   0.7223   6.9848
+     7.0052   7.0343   7.0507   7.0706   7.1400  10.3427  10.4345  10.4889
+    10.4931  10.5896  10.6437  10.7072  10.7665  13.1973  13.4072  13.5119
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3701  -5.1228  -2.4331  -2.3844  -2.3314  -1.5841  -1.5245  -1.4741
+     1.2638   1.3020   1.3817   3.0505   3.0775   3.1700   4.0182   5.7031
+     5.7457   5.8135   7.6496   7.6756   7.7163   8.3444   8.4187   8.5045
+     9.3120   9.3471   9.3875   9.6770  10.9463  11.1093  12.2361  12.4044
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1158  -4.1241  -3.5296  -3.4841  -3.4258  -3.3479   1.0524   1.0747
+     1.1344   1.2171   2.7345   2.7601   2.8452   2.9155   5.4937   5.5240
+     5.5630   5.5884   6.1776   7.5975   7.6183   7.7198   7.7809   8.0030
+     8.0885  10.1992  10.4267  10.4457  10.5130  10.7530  10.8583  11.1592
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1125  -5.4175  -5.2958  -3.1951  -3.1600  -0.7377  -0.5899  -0.5402
+     1.5474   1.6437   2.4430   3.9849   4.5829   4.6320   5.5453   5.5901
+     6.0267   6.0504   6.1216   6.2012   7.3532   7.4470   7.7287   8.4985
+     8.5730   8.6331   8.6739   9.3690   9.5827   9.9524  10.0161  11.9211
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3703  -5.1219  -2.4582  -2.3895  -2.3114  -1.5945  -1.5266  -1.4619
+     1.2579   1.3258   1.4016   3.0583   3.1159   3.1831   3.9897   5.6459
+     5.6999   5.7922   7.6625   7.7054   7.7470   8.2541   8.3620   8.5155
+     9.3439   9.3740   9.4285   9.6431  10.9337  11.1487  12.2398  12.4573
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3698  -5.1228  -2.4637  -2.3940  -2.3218  -1.6020  -1.5244  -1.4627
+     1.2926   1.3642   1.4091   3.0961   3.1685   3.2281   3.9372   5.5842
+     5.6312   5.6731   7.6999   7.7360   7.7971   8.2142   8.2849   8.3673
+     9.3998   9.4346   9.4706   9.5839  11.0403  11.1140  12.3651  12.4463
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3698  -5.1235  -2.4421  -2.3861  -2.3362  -1.5797  -1.5247  -1.4734
+     1.2571   1.3407   1.3903   3.0589   3.1293   3.1782   3.9878   5.6722
+     5.7140   5.7379   7.6498   7.6979   7.7705   8.3258   8.3721   8.4137
+     9.3188   9.3734   9.4678   9.6329  10.9413  11.1478  12.2463  12.4642
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1156  -4.1247  -3.5427  -3.4859  -3.4284  -3.3286   1.0209   1.0888
+     1.1285   1.2434   2.7077   2.7730   2.8389   2.9337   5.4654   5.5101
+     5.5733   5.6192   6.1697   7.5578   7.6565   7.7119   7.7871   8.0413
+     8.0551  10.2844  10.3331  10.4499  10.5190  10.7568  10.8462  11.1776
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1151  -4.1268  -3.5647  -3.4552  -3.4398  -3.3249   1.0827   1.1015
+     1.1352   1.1601   2.6899   2.7929   2.8350   2.9382   5.4975   5.5217
+     5.5618   5.5799   6.1788   7.5369   7.6640   7.7099   7.7973   8.0009
+     8.1066  10.2932  10.3091  10.4689  10.5002  10.7589  10.8611  11.1607
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1121  -5.4186  -5.2952  -3.2207  -3.1401  -0.7077  -0.6603  -0.5221
+     1.6244   1.7069   2.3731   3.9559   4.6660   4.7413   5.3878   5.5599
+     5.9773   6.0517   6.0828   6.2007   7.4175   7.4825   7.6098   8.3854
+     8.5272   8.6490   8.7213   9.5151   9.6300   9.8384   9.9914  12.0782
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1129  -5.4137  -5.2991  -3.2242  -3.1330  -0.7181  -0.6382  -0.5168
+     1.5448   1.6934   2.4196   3.9708   4.5789   4.6981   5.4731   5.5937
+     6.0200   6.0707   6.0862   6.1996   7.3419   7.4905   7.6897   8.4620
+     8.5300   8.6644   8.6963   9.4289   9.5657   9.9328  10.0118  11.9770
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1118  -5.4154  -5.2991  -3.2294  -3.1283  -0.7292  -0.6232  -0.5316
+     1.6213   1.6638   2.3942   3.9684   4.6012   4.7416   5.4604   5.5527
+     5.9759   6.0564   6.0861   6.2181   7.4086   7.4479   7.6582   8.4504
+     8.5310   8.6364   8.6999   9.4422   9.6341   9.8490  10.0314  12.0273
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1155  -5.3676  -5.3429  -3.1871  -3.1699  -0.7348  -0.5878  -0.5368
+     1.5461   1.6350   2.4434   3.9802   4.5957   4.6199   5.5509   5.5868
+     6.0238   6.0350   6.1630   6.1824   7.3503   7.4424   7.7360   8.4777
+     8.5573   8.6518   8.7045   9.4493   9.4970   9.9573  10.0137  11.9111
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1102  -5.3749  -5.3450  -3.1859  -3.1715  -0.7134  -0.5975  -0.5787
+     1.6461   1.6896   2.3697   3.9525   4.6952   4.7220   5.4515   5.4858
+     6.0236   6.0392   6.0835   6.1642   7.4228   7.4733   7.6044   8.4426
+     8.5046   8.6046   8.7283   9.5576   9.6089   9.8477   9.9701  12.0868
+
+     highest occupied level (ev):    13.5119
+
+!    total energy              =    -192.53661771 Ry
+     estimated scf accuracy    <          1.0E-11 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.98113656 Ry
+     hartree contribution      =      15.46296948 Ry
+     xc contribution           =     -69.42380109 Ry
+     ewald contribution        =    -204.55692266 Ry
+
+     convergence has been achieved in  11 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =    -0.00207026    0.03472233    0.01747878
+     atom    2 type  1   force =    -0.00436140   -0.02331076    0.00384500
+     atom    3 type  1   force =    -0.00073440   -0.02038573    0.01050294
+     atom    4 type  1   force =     0.01382696   -0.00344492   -0.00043394
+     atom    5 type  1   force =     0.00148118    0.02948440   -0.01581195
+     atom    6 type  1   force =    -0.00010665   -0.01081808   -0.02570663
+     atom    7 type  1   force =    -0.04559215   -0.01578541    0.03435554
+     atom    8 type  1   force =     0.03614888    0.00943032   -0.00508932
+     atom    9 type  1   force =    -0.01023391   -0.01190466   -0.00449291
+     atom   10 type  1   force =     0.01613100   -0.00560863    0.01265096
+     atom   11 type  1   force =     0.02200178    0.02164637    0.02807372
+     atom   12 type  1   force =    -0.01075835    0.00273762   -0.04152319
+     atom   13 type  1   force =    -0.00160521   -0.00542004    0.01587647
+     atom   14 type  1   force =    -0.00443346   -0.00088475    0.00508366
+     atom   15 type  1   force =    -0.04500779   -0.00495183   -0.00098185
+     atom   16 type  1   force =     0.03531378    0.00449376   -0.03382728
+     The non-local contrib.  to forces
+     atom    1 type  1   force =    -0.00524597    0.02381200    0.01172233
+     atom    2 type  1   force =    -0.00792908   -0.01420739    0.00165777
+     atom    3 type  1   force =     0.00212649   -0.01539348    0.01105438
+     atom    4 type  1   force =     0.01373044   -0.00609868    0.00474379
+     atom    5 type  1   force =    -0.00076415    0.02137898   -0.01614180
+     atom    6 type  1   force =    -0.00406630   -0.01012847   -0.01941461
+     atom    7 type  1   force =    -0.02513801   -0.01460671    0.02952122
+     atom    8 type  1   force =     0.03071212    0.00819906    0.00012515
+     atom    9 type  1   force =    -0.00065534   -0.00084086   -0.00131107
+     atom   10 type  1   force =     0.01423887   -0.00067274    0.01581246
+     atom   11 type  1   force =     0.01322329    0.01389758    0.01559432
+     atom   12 type  1   force =    -0.00937032    0.00774770   -0.03577401
+     atom   13 type  1   force =     0.00116492   -0.00636520    0.01296083
+     atom   14 type  1   force =    -0.00261184   -0.00106390    0.00561589
+     atom   15 type  1   force =    -0.03810292   -0.00447188   -0.00803013
+     atom   16 type  1   force =     0.01858929   -0.00140547   -0.02861457
+     The ionic contribution  to forces
+     atom    1 type  1   force =     0.08529056    0.10847171    0.12537241
+     atom    2 type  1   force =    -0.00321645   -0.14571988   -0.00632993
+     atom    3 type  1   force =    -0.02861206   -0.08839131   -0.05440266
+     atom    4 type  1   force =     0.04964503    0.04142390    0.09261261
+     atom    5 type  1   force =    -0.00173043    0.08374686   -0.05540475
+     atom    6 type  1   force =     0.03553355    0.08495071   -0.09673013
+     atom    7 type  1   force =    -0.19927033    0.02442938    0.05719853
+     atom    8 type  1   force =    -0.03178746   -0.00335097   -0.03051767
+     atom    9 type  1   force =    -0.14385604   -0.20083679   -0.04453604
+     atom   10 type  1   force =     0.11781025   -0.01090885    0.09338972
+     atom   11 type  1   force =     0.22540483    0.14347208    0.14043798
+     atom   12 type  1   force =    -0.08491768   -0.13131392   -0.13705660
+     atom   13 type  1   force =    -0.03542522    0.02038228    0.05438810
+     atom   14 type  1   force =    -0.07695736   -0.00382724   -0.05948879
+     atom   15 type  1   force =    -0.08210787   -0.02456534   -0.03076626
+     atom   16 type  1   force =     0.17419666    0.10203738   -0.04816650
+     The local contribution  to forces
+     atom    1 type  1   force =    -0.08184146   -0.09630206   -0.11853274
+     atom    2 type  1   force =     0.00646803    0.13534456    0.00843425
+     atom    3 type  1   force =     0.02558820    0.08286577    0.05389066
+     atom    4 type  1   force =    -0.04877818   -0.03901226   -0.09723565
+     atom    5 type  1   force =     0.00396566   -0.07446995    0.05509062
+     atom    6 type  1   force =    -0.03119222   -0.08558178    0.08877493
+     atom    7 type  1   force =     0.17650301   -0.02604612   -0.05093721
+     atom    8 type  1   force =     0.03828638    0.00479653    0.02548605
+     atom    9 type  1   force =     0.13345321    0.18892381    0.04120963
+     atom   10 type  1   force =    -0.11483272    0.00581869   -0.09554562
+     atom   11 type  1   force =    -0.21507823   -0.13440318   -0.12664216
+     atom   12 type  1   force =     0.08269421    0.12589469    0.12914540
+     atom   13 type  1   force =     0.03186577   -0.01963501   -0.05048572
+     atom   14 type  1   force =     0.07503990    0.00411037    0.05882440
+     atom   15 type  1   force =     0.07368726    0.02362713    0.03766354
+     atom   16 type  1   force =    -0.15574051   -0.09572511    0.04131805
+     The core correction contribution to forces
+     atom    1 type  1   force =    -0.00027246   -0.00125865   -0.00108190
+     atom    2 type  1   force =     0.00031470    0.00127148    0.00008244
+     atom    3 type  1   force =     0.00016152    0.00053307   -0.00003972
+     atom    4 type  1   force =    -0.00076938    0.00024304   -0.00055340
+     atom    5 type  1   force =     0.00000830   -0.00117244    0.00064320
+     atom    6 type  1   force =    -0.00038080   -0.00005704    0.00166441
+     atom    7 type  1   force =     0.00231404    0.00043983   -0.00142590
+     atom    8 type  1   force =    -0.00106400   -0.00021479   -0.00018348
+     atom    9 type  1   force =     0.00082436    0.00084842    0.00014334
+     atom   10 type  1   force =    -0.00108440    0.00015478   -0.00100505
+     atom   11 type  1   force =    -0.00154738   -0.00132023   -0.00131590
+     atom   12 type  1   force =     0.00083536    0.00040784    0.00216122
+     atom   13 type  1   force =     0.00079013    0.00019896   -0.00098616
+     atom   14 type  1   force =     0.00009565   -0.00010503    0.00013066
+     atom   15 type  1   force =     0.00151542    0.00045666    0.00014978
+     atom   16 type  1   force =    -0.00173106   -0.00041240    0.00163620
+     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 =    -0.00000094   -0.00000066   -0.00000132
+     atom    2 type  1   force =     0.00000138    0.00000047    0.00000047
+     atom    3 type  1   force =     0.00000144    0.00000023    0.00000027
+     atom    4 type  1   force =    -0.00000096   -0.00000093   -0.00000129
+     atom    5 type  1   force =     0.00000179    0.00000095    0.00000077
+     atom    6 type  1   force =    -0.00000090   -0.00000150   -0.00000123
+     atom    7 type  1   force =    -0.00000086   -0.00000178   -0.00000110
+     atom    8 type  1   force =     0.00000183    0.00000049    0.00000062
+     atom    9 type  1   force =    -0.00000011    0.00000077    0.00000122
+     atom   10 type  1   force =    -0.00000101   -0.00000050   -0.00000054
+     atom   11 type  1   force =    -0.00000074    0.00000012   -0.00000053
+     atom   12 type  1   force =     0.00000008    0.00000132    0.00000081
+     atom   13 type  1   force =    -0.00000082   -0.00000107   -0.00000057
+     atom   14 type  1   force =     0.00000019    0.00000105    0.00000151
+     atom   15 type  1   force =     0.00000032    0.00000160    0.00000122
+     atom   16 type  1   force =    -0.00000061   -0.00000064   -0.00000046
+
+     Total force =     0.136934     Total SCF correction =     0.000007
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.38s CPU      0.47s WALL (       1 calls)
+     electrons    :      8.97s CPU     10.17s 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      :      8.12s CPU      9.16s WALL (      11 calls)
+     sum_band     :      0.78s CPU      0.93s WALL (      11 calls)
+     v_of_rho     :      0.05s CPU      0.07s WALL (      12 calls)
+     mix_rho      :      0.01s CPU      0.01s WALL (      11 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.16s CPU      0.17s WALL (     336 calls)
+     init_us_2:cp :      0.15s CPU      0.17s WALL (     336 calls)
+     cegterg      :      7.76s CPU      8.79s WALL (     154 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.68s CPU      0.69s WALL (     700 calls)
+     h_psi        :      6.06s CPU      7.13s WALL (     714 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     546 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.67s CPU      0.74s WALL (     714 calls)
+     vloc_psi     :      4.52s CPU      5.51s WALL (     714 calls)
+     add_vuspsi   :      0.82s CPU      0.83s WALL (     714 calls)
+
+     General routines
+     calbec       :      0.73s CPU      0.79s WALL (     770 calls)
+     fft          :      0.03s CPU      0.04s WALL (     130 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      11 calls)
+     fftw         :      4.81s CPU      5.87s WALL (   38706 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :      9.50s CPU     10.84s WALL
+
+ 
+   This run was terminated on:  13: 5:50   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-16/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-16/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:42: 5 
+
+     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
+     13812 MiB available memory on the printing compute node when the environment starts
+ 
+
+     Reading xml data from directory:
+
+     ./diamond.save/
+
+     IMPORTANT: XC functional enforced from input :
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
+     Any further DFT definition will be discarded
+     Please, verify this is what you really want
+
+ 
+     Parallelization info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Min         188     188     52                 4813     4813     719
+     Max         189     189     53                 4816     4816     723
+     Sum        1507    1507    421                38517    38517    5769
+ 
+     Using Slab Decomposition
+ 
+     Reading collected, re-writing distributed wavefunctions
+
+     NLCC is present
+
+     call write_vscg
+     done write_vscg
+
+ 
+     write_vscg   :      0.00s CPU      0.00s WALL (       1 calls)
+ 
+     PW2BGW       :      0.06s CPU      0.08s WALL
+
+ 
+   This run was terminated on:  11:42: 5   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-17/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-17/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-17/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+-6.269670573679661692e-03 8.861253316757399245e-01 1.789718098475871821e+00 2.672774811932196126e+00 1.785277008866934079e+00 2.681355855736063720e+00 3.575339219253338197e+00 4.442140387817746117e+00 2.715788371838404915e-03 9.022815279558041857e-01 1.783783182619341989e+00 2.670089551009303896e+00 1.779155036584181504e+00 2.670462512073881634e+00 3.565131281271769925e+00 4.460715544907271735e+00
+1.812448556988270620e-02 8.980740768181807443e-01 1.767797751670119988e+00 2.674505663995578431e+00 -1.335344357793354607e-02 8.973479039052942863e-01 1.788091799648305891e+00 2.679546180470565364e+00 1.770732513110244932e+00 2.674854446746361081e+00 3.567297559108001614e+00 4.459711204914268201e+00 1.780408277624397462e+00 2.687807559533187618e+00 3.562602687133631374e+00 4.469068442531638041e+00
+7.077519350558898747e-03 9.014755439209156673e-01 -7.271371753588653716e-03 8.979567203994581748e-01 1.787301977365810313e+00 2.686057805533745846e+00 1.782798341742403814e+00 2.677326875155792152e+00 1.772689433461485997e+00 2.682065005255605428e+00 1.792882836911751543e+00 2.670627245404408878e+00 3.569221335430314390e+00 4.449803924126150889e+00 3.581469776548880990e+00 4.443894393424360878e+00

1_data_prepare/data/disp-17/scf/diamond.save/data-file-schema.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 6: 4">This run was terminated on:  13: 6: 4   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">-1.184796026359221E-02   3.425031384128865E-02   1.337457320042460E-02</atom>
+        <atom name="C" index="2">1.674534187223638E+00   1.697114043052386E+00   1.703541884291813E+00</atom>
+        <atom name="C" index="3">1.012273011812690E+01   1.008130666615018E+01   1.346756524930782E+01</atom>
+        <atom name="C" index="4">5.050812382111730E+00   5.054083218470375E+00   1.696892271562264E+00</atom>
+        <atom name="C" index="5">3.373684599850702E+00  -2.523435115676634E-02   3.377511235720604E+00</atom>
+        <atom name="C" index="6">5.067028204747641E+00   1.695741775129332E+00   5.075913602107786E+00</atom>
+        <atom name="C" index="7">6.756411920014967E+00   3.379003783520099E+00   3.369000597836084E+00</atom>
+        <atom name="C" index="8">8.394428731408464E+00   5.063608414124887E+00   5.059414534897388E+00</atom>
+        <atom name="C" index="9">5.132096229895348E-03   3.346199486278283E+00   3.349897529786000E+00</atom>
+        <atom name="C" index="10">1.705064973376993E+00   5.054742322345664E+00   5.068368303119595E+00</atom>
+        <atom name="C" index="11">3.370861677367903E+00   6.741215384768723E+00   3.388057531791498E+00</atom>
+        <atom name="C" index="12">5.045737974399568E+00   8.427632763472348E+00   5.046754069544009E+00</atom>
+        <atom name="C" index="13">3.362115748905748E+00   3.364484031237441E+00   6.744850795139161E+00</atom>
+        <atom name="C" index="14">5.046442768666038E+00   5.079220157948768E+00   8.408910716162454E+00</atom>
+        <atom name="C" index="15">6.737121712952644E+00   6.732343362556184E+00   6.767996994282856E+00</atom>
+        <atom name="C" index="16">8.429530690993163E+00   8.445315379833882E+00   8.397743321622585E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>13</n_scf_steps>
+        <scf_error>3.832361933350881E-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">-1.184796026359221E-02   3.425031384128865E-02   1.337457320042460E-02</atom>
+        <atom name="C" index="2">1.674534187223638E+00   1.697114043052386E+00   1.703541884291813E+00</atom>
+        <atom name="C" index="3">1.012273011812690E+01   1.008130666615018E+01   1.346756524930782E+01</atom>
+        <atom name="C" index="4">5.050812382111730E+00   5.054083218470375E+00   1.696892271562264E+00</atom>
+        <atom name="C" index="5">3.373684599850702E+00  -2.523435115676634E-02   3.377511235720604E+00</atom>
+        <atom name="C" index="6">5.067028204747641E+00   1.695741775129332E+00   5.075913602107786E+00</atom>
+        <atom name="C" index="7">6.756411920014967E+00   3.379003783520099E+00   3.369000597836084E+00</atom>
+        <atom name="C" index="8">8.394428731408464E+00   5.063608414124887E+00   5.059414534897388E+00</atom>
+        <atom name="C" index="9">5.132096229895348E-03   3.346199486278283E+00   3.349897529786000E+00</atom>
+        <atom name="C" index="10">1.705064973376993E+00   5.054742322345664E+00   5.068368303119595E+00</atom>
+        <atom name="C" index="11">3.370861677367903E+00   6.741215384768723E+00   3.388057531791498E+00</atom>
+        <atom name="C" index="12">5.045737974399568E+00   8.427632763472348E+00   5.046754069544009E+00</atom>
+        <atom name="C" index="13">3.362115748905748E+00   3.364484031237441E+00   6.744850795139161E+00</atom>
+        <atom name="C" index="14">5.046442768666038E+00   5.079220157948768E+00   8.408910716162454E+00</atom>
+        <atom name="C" index="15">6.737121712952644E+00   6.732343362556184E+00   6.767996994282856E+00</atom>
+        <atom name="C" index="16">8.429530690993163E+00   8.445315379833882E+00   8.397743321622585E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.626921465904167E+01</etot>
+      <eband>1.029793378425773E+01</eband>
+      <ehart>7.731216950949107E+00</ehart>
+      <vtxc>-3.815502383600065E+01</vtxc>
+      <etxc>-3.471232992185909E+01</etxc>
+      <ewald>-1.022786259844143E+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>4.966283659945130E-01</fermi_energy>
+      <highestOccupiedLevel>4.966283659945130E-01</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="7.407407407407407E-002">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
+        <npw>4909</npw>
+        <eigenvalues size="32">
+  -2.989414990200645E-01  -8.875911696234798E-02  -8.725730353962999E-02
+  -8.610733897928252E-02  -8.531459750876244E-02
+  -3.352777113001998E-03  -2.696684166045960E-03  -8.945437583486257E-04
+   6.127563886552973E-04   1.906023435835957E-02
+   1.975072144740121E-02   2.036080653309612E-02   2.279361026300324E-02
+   2.335842092113961E-02   2.470880505030974E-02
+   2.571527137483699E-01   2.576437366445713E-01   2.587494210098179E-01
+   2.593321658959601E-01   2.599007007624332E-01
+   2.610232549971018E-01   3.824588390632029E-01   3.839980176082466E-01
+   3.855180575858533E-01   3.875606069429207E-01
+   3.890595044620676E-01   3.901928177333541E-01   3.917966276113164E-01
+   3.927819309088639E-01   4.869589831449729E-01
+   4.911098094093390E-01   4.966283659945130E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.707843633334860E-01  -1.882028438815200E-01  -8.946132893642672E-02
+  -8.801221658146791E-02  -8.608304213389015E-02
+  -5.778481388849026E-02  -5.646360305531756E-02  -5.420231393330678E-02
+   4.719909743632350E-02   4.953293821014479E-02
+   5.113363894103796E-02   1.134695460387690E-01   1.153466737390976E-01
+   1.174084043268885E-01   1.456037093644437E-01
+   2.069976773408168E-01   2.087653700116998E-01   2.096192453303327E-01
+   2.822143349692116E-01   2.841674663490546E-01
+   2.850076585858998E-01   3.042465872985689E-01   3.064168788735800E-01
+   3.082872374556370E-01   3.433413236207134E-01
+   3.457655653690138E-01   3.474199678297509E-01   3.539188522493319E-01
+   4.033180781245078E-01   4.089940639374471E-01
+   4.519165727119688E-01   4.579109123172938E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614325449152085E-01  -1.515365548196872E-01  -1.294523132111040E-01
+  -1.263096096606494E-01  -1.261001489127464E-01
+  -1.248401375653938E-01   3.912727212851153E-02   4.081000850785683E-02
+   4.135670798265168E-02   4.328784527480527E-02
+   1.003710248571183E-01   1.031509887859197E-01   1.044488074115160E-01
+   1.056070949820754E-01   2.018244894766809E-01
+   2.029307212126978E-01   2.044086888917019E-01   2.054969158649111E-01
+   2.268164749590000E-01   2.791473291775781E-01
+   2.814602720791082E-01   2.833044699613187E-01   2.844921472284757E-01
+   2.953034818725070E-01   2.964494385816684E-01
+   3.797604212804458E-01   3.816891874942875E-01   3.827270552710906E-01
+   3.833591556254285E-01   3.959371095207534E-01
+   3.982161258984017E-01   4.105814066464062E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.387778780781446E-17  -2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.244889574787635E-01  -1.970711945139720E-01  -1.967409283575126E-01
+  -1.175674308195107E-01  -1.159242295631800E-01
+  -2.745666718543534E-02  -2.151305855998713E-02  -1.997553409235586E-02
+   5.815870379987261E-02   6.055230947548676E-02
+   8.901391713111906E-02   1.462623286053926E-01   1.692983145995406E-01
+   1.712725709817531E-01   2.033141593851198E-01
+   2.039501302191541E-01   2.202306294557768E-01   2.220533363022498E-01
+   2.258493665173972E-01   2.274385835795422E-01
+   2.709269436503674E-01   2.733894070299754E-01   2.830027347641790E-01
+   3.130346589636142E-01   3.148801083941177E-01
+   3.163768176712184E-01   3.182861265512322E-01   3.489367159012565E-01
+   3.496593190158867E-01   3.639508896005894E-01
+   3.682024466280938E-01   4.396571601874876E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01  -1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708030464410034E-01  -1.881495616598539E-01  -8.935218809357046E-02
+  -8.784038313809514E-02  -8.596197682617374E-02
+  -5.818166039759114E-02  -5.615128375934596E-02  -5.402958876973896E-02
+   4.660541886710166E-02   4.854134120212821E-02
+   5.100319970676994E-02   1.122468123041698E-01   1.146172793101382E-01
+   1.169240395471877E-01   1.466444998054403E-01
+   2.085068414626836E-01   2.105083302626189E-01   2.112908271611599E-01
+   2.814457967234280E-01   2.834523349412517E-01
+   2.840055649396651E-01   3.058061575269634E-01   3.086693882719371E-01
+   3.100426563018705E-01   3.426476363440867E-01
+   3.452587309082096E-01   3.455121773941495E-01   3.546751604879541E-01
+   4.020802501581646E-01   4.084410858494847E-01
+   4.507913413741469E-01   4.572541981540592E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01   1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.707959271395755E-01  -1.881618621642810E-01  -8.909348389131350E-02
+  -8.761491221243947E-02  -8.689254666910048E-02
+  -5.751036945694498E-02  -5.617876510642168E-02  -5.503919878170312E-02
+   4.786173538614648E-02   4.944052921143255E-02
+   5.103881646014569E-02   1.144997072834535E-01   1.156508773017222E-01
+   1.170653228016470E-01   1.452944666416398E-01
+   2.066535603486065E-01   2.079542949644150E-01   2.094450633227867E-01
+   2.828398631001097E-01   2.835672172781403E-01
+   2.853904208781259E-01   3.038413634093591E-01   3.060348589254479E-01
+   3.078753186362558E-01   3.446569347252763E-01
+   3.451275006455325E-01   3.479910307514252E-01   3.529333240261223E-01
+   4.037081181232350E-01   4.088803609019798E-01
+   4.528876070283665E-01   4.576737178830919E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01  -1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.707891222774109E-01  -1.882172885900596E-01  -8.875832570646322E-02
+  -8.759276642265348E-02  -8.634043435302155E-02
+  -5.755808204383277E-02  -5.623113927167431E-02  -5.460607282947642E-02
+   4.660273045444301E-02   4.863389249958760E-02
+   4.968145791404751E-02   1.120410148095319E-01   1.141467606390368E-01
+   1.154584535474577E-01   1.476167010086845E-01
+   2.100000601399360E-01   2.120367285661821E-01   2.123664847794596E-01
+   2.813439111372779E-01   2.822315813690219E-01
+   2.833092074195359E-01   3.076205399615938E-01   3.103385743992180E-01
+   3.106964540967927E-01   3.418271966294764E-01
+   3.431982723237226E-01   3.449661466034355E-01   3.560429108754796E-01
+   4.032892994124844E-01   4.069474570220790E-01
+   4.506973784311944E-01   4.546777893087596E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614364176265295E-01  -1.515357069053231E-01  -1.284692210311691E-01
+  -1.276135689408213E-01  -1.255198840991692E-01
+  -1.250961786072326E-01   3.880988108196259E-02   4.097115976401048E-02
+   4.172579800803116E-02   4.295472276181358E-02
+   1.007818681167975E-01   1.029485331155644E-01   1.045180025205316E-01
+   1.053840880720979E-01   2.024963928538197E-01
+   2.033749550943666E-01   2.040518331185349E-01   2.049652618679629E-01
+   2.268358259176142E-01   2.798853259886872E-01
+   2.814520077896455E-01   2.831190929317811E-01   2.841461792073132E-01
+   2.938746936666972E-01   2.977010924596081E-01
+   3.773588678855512E-01   3.802571813802991E-01   3.833227355951687E-01
+   3.861196077706733E-01   3.958230041981091E-01
+   3.992085008177927E-01   4.098669890414124E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   0.000000000000000E+00   2.357022607910317E-01
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614364790656720E-01  -1.515258219914345E-01  -1.286524715000193E-01
+  -1.274879242614479E-01  -1.256526352337317E-01
+  -1.249139416882047E-01   3.860080069337066E-02   4.031916740198242E-02
+   4.180253123649748E-02   4.372451535461376E-02
+   1.011824295374752E-01   1.027235484109455E-01   1.040717135405159E-01
+   1.058118216944900E-01   2.017958655295763E-01
+   2.027220345407409E-01   2.047205533042210E-01   2.055610840878133E-01
+   2.266590777375375E-01   2.795548706004730E-01
+   2.813819205839390E-01   2.827861824472883E-01   2.845314899870229E-01
+   2.952322044554524E-01   2.966147597340781E-01
+   3.784584901914654E-01   3.815318809883612E-01   3.827522400028139E-01
+   3.841177231814314E-01   3.968592291938682E-01
+   3.977600701247761E-01   4.108506952499364E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245986554894436E-01  -1.969609802746622E-01  -1.966412913019774E-01
+  -1.176220102920537E-01  -1.161783475395287E-01
+  -2.625651676271405E-02  -2.206715808697305E-02  -2.085289613822918E-02
+   5.879022787945472E-02   6.203955469229935E-02
+   8.786506528474282E-02   1.458804892120226E-01   1.706451904559525E-01
+   1.728422874689199E-01   2.016843447358173E-01
+   2.025002719886560E-01   2.211412031127471E-01   2.224447525077807E-01
+   2.247563681148136E-01   2.263550009606678E-01
+   2.714675773617971E-01   2.748631378672838E-01   2.808185463937880E-01
+   3.114970353646492E-01   3.140355423966225E-01
+   3.157639323789327E-01   3.193145526127321E-01   3.503781841847281E-01
+   3.510280397086372E-01   3.634826726152265E-01
+   3.666900301262552E-01   4.423173882569551E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245942096453019E-01  -1.979408216000827E-01  -1.956517467460850E-01
+  -1.179088374007229E-01  -1.156640003666441E-01
+  -2.729405975150139E-02  -2.126300403430689E-02  -2.002175375235964E-02
+   5.797048152380785E-02   5.877076185060720E-02
+   8.996639181128718E-02   1.467073045399855E-01   1.672988782642632E-01
+   1.706534052818649E-01   2.043204596738410E-01
+   2.055532020252978E-01   2.209496633613786E-01   2.222930764040203E-01
+   2.258894142145320E-01   2.277866312680381E-01
+   2.714445247470100E-01   2.718976844418538E-01   2.843472676421348E-01
+   3.131925517396913E-01   3.154527303915793E-01
+   3.169570929567855E-01   3.182434368057860E-01   3.461488393625746E-01
+   3.499172927756060E-01   3.657812113224145E-01
+   3.678771074143944E-01   4.374969535901697E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.244823632991949E-01  -1.979112131340237E-01  -1.958805666521748E-01
+  -1.176725894644631E-01  -1.160557367622329E-01
+  -2.680728320875848E-02  -2.205140112862024E-02  -2.077166653011341E-02
+   6.055504393744614E-02   6.226327338945095E-02
+   8.697813690897335E-02   1.455453717841759E-01   1.722504463050676E-01
+   1.738893871414163E-01   1.995206290840804E-01
+   2.020829692732465E-01   2.210736444667672E-01   2.217229449516626E-01
+   2.242026891843859E-01   2.264762820849888E-01
+   2.730561620963109E-01   2.741959100490651E-01   2.796633674893400E-01
+   3.103029607060443E-01   3.130907431940900E-01
+   3.150905205410541E-01   3.206370332666838E-01   3.507838721982148E-01
+   3.534995617036336E-01   3.631314920077334E-01
+   3.649541269008839E-01   4.443742174117831E-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">
+  -2.245397060770234E-01  -1.978917663970446E-01  -1.957947418647996E-01
+  -1.181349782349336E-01  -1.155587369721373E-01
+  -2.660007857430092E-02  -2.246104665476653E-02  -2.008876373113352E-02
+   5.814365703407169E-02   6.210679901453660E-02
+   8.830851412735047E-02   1.458369742988351E-01   1.695796875954253E-01
+   1.731728646309461E-01   2.012076711660285E-01
+   2.039440941816653E-01   2.210985667904977E-01   2.222506395249525E-01
+   2.245840761329021E-01   2.266807533708981E-01
+   2.711421581837846E-01   2.749145822788240E-01   2.814439234902845E-01
+   3.115377460377540E-01   3.138395339511424E-01
+   3.161727273291237E-01   3.192569803322139E-01   3.493404284777352E-01
+   3.511963111445047E-01   3.640905987049354E-01
+   3.669227560091174E-01   4.417151357344309E-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">
+  -2.245422741610110E-01  -1.978202224694266E-01  -1.958738208450501E-01
+  -1.171895190327559E-01  -1.164225342754668E-01
+  -2.756156165451746E-02  -2.171025028992924E-02  -1.974273861507403E-02
+   5.863569587202248E-02   6.059686983125410E-02
+   8.863898538629428E-02   1.462815685286309E-01   1.702034592202818E-01
+   1.712293656565954E-01   2.030462145291048E-01
+   2.038946962282374E-01   2.198013431737114E-01   2.213338191043437E-01
+   2.255755563589603E-01   2.281146851122428E-01
+   2.713577557722110E-01   2.735438683800991E-01   2.826858395042503E-01
+   3.128797543867098E-01   3.148268854423840E-01
+   3.157901712273012E-01   3.179202171663768E-01   3.480676178462344E-01
+   3.516653964050934E-01   3.631099417479294E-01
+   3.682540583768825E-01   4.404372485794235E-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">
+   6.003881087963607E-03  -1.589826934371472E-02   9.909127146715878E-06
+   9.100525595628387E-03  -9.415161406167034E-03  -8.103039727989699E-03
+  -8.722318183729302E-03   1.599861309726404E-02   8.523559052978445E-03
+   1.140365341529320E-03   1.468104773383955E-03  -5.548271936245183E-03
+  -4.130849905752200E-03   1.467615756956527E-02   3.090164835885765E-03
+  -4.284217016932262E-03  -4.784114975110295E-03  -1.009385197770889E-02
+  -9.508201301632952E-03  -7.549884645187085E-04  -1.324571141971182E-04
+   1.719695618150354E-02  -7.760215929779754E-03   1.660523712185825E-03
+  -2.714138160391141E-03   1.718337001170379E-02   1.174117394775478E-02
+  -1.448607811957232E-02   2.838390490624220E-03  -4.963866563362803E-03
+  -1.516625043824904E-03  -1.711316312325913E-03  -9.009518489724344E-03
+   6.246846706901623E-03  -4.124672354825549E-03   2.692766867939142E-03
+   5.904132547007624E-03   7.863471670933176E-03  -5.650476119955140E-03
+   2.609720249296103E-03  -1.501771487892843E-02   1.271757713392083E-02
+  -1.463720075484695E-03   9.073166826606586E-03  -1.532060253337784E-02
+  -1.376279902510435E-03  -9.634820774710626E-03   1.838640978474950E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.069763700000000E+01</cpu>
+      <wall>1.219082307815552E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>4.142020000000000E-01</cpu>
+      <wall>4.833970069885254E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>9.103000000000000E-03</cpu>
+      <wall>1.217603683471680E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.292000000000001E-03</cpu>
+      <wall>1.296997070312500E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.678000000000001E-03</cpu>
+      <wall>3.676891326904297E-03</wall>
+    </partial>
+    <partial label="fft" calls="150">
+      <cpu>3.543699999999994E-02</cpu>
+      <wall>4.292416572570801E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="43367">
+      <cpu>2.790924000000071E+00</cpu>
+      <wall>3.467991352081299E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>7.963999999999999E-03</cpu>
+      <wall>9.827852249145508E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="14">
+      <cpu>6.844899999999932E-02</cpu>
+      <wall>7.596111297607422E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="15">
+      <cpu>7.038700000000198E-02</cpu>
+      <wall>7.712984085083008E-02</wall>
+    </partial>
+    <partial label="v_h" calls="14">
+      <cpu>3.685999999998302E-03</cpu>
+      <wall>4.421949386596680E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.931750000000000E-01</cpu>
+      <wall>4.544520378112793E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="392">
+      <cpu>1.831810000000065E-01</cpu>
+      <wall>2.002575397491455E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="392">
+      <cpu>1.808350000000001E-01</cpu>
+      <wall>1.980652809143066E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>4.698999999999953E-03</cpu>
+      <wall>6.564378738403320E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>4.639999999999977E-03</cpu>
+      <wall>6.491661071777344E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.720319999999999E-01</cpu>
+      <wall>4.237191677093506E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.719650000000000E-01</cpu>
+      <wall>4.236466884613037E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.717850000000000E-01</cpu>
+      <wall>4.234240055084229E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>3.154689999999999E-01</cpu>
+      <wall>3.641386032104492E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="798">
+      <cpu>6.911146999999999E+00</cpu>
+      <wall>8.106671333312988E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="798">
+      <cpu>6.906938999999997E+00</cpu>
+      <wall>8.102566719055176E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="798">
+      <cpu>6.866555999999997E+00</cpu>
+      <wall>8.056925296783447E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="798">
+      <cpu>5.203475999999998E+00</cpu>
+      <wall>6.318061828613281E+00</wall>
+    </partial>
+    <partial label="fftw" calls="43204">
+      <cpu>5.584170000000105E+00</cpu>
+      <wall>6.787099123001099E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="798">
+      <cpu>7.431850000000075E-01</cpu>
+      <wall>8.083999156951904E-01</wall>
+    </partial>
+    <partial label="calbec" calls="854">
+      <cpu>7.906350000000089E-01</cpu>
+      <wall>8.565666675567627E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="798">
+      <cpu>9.103909999999935E-01</cpu>
+      <wall>9.214806556701660E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.682599999999996E-02</cpu>
+      <wall>2.794981002807617E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.924500000000001E-02</cpu>
+      <wall>2.108526229858398E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="784">
+      <cpu>7.467879999999916E-01</cpu>
+      <wall>7.593235969543457E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.919999999999929E-03</cpu>
+      <wall>9.946346282958984E-03</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>1.014292300000000E+01</cpu>
+      <wall>1.155391001701355E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="13">
+      <cpu>9.103655999999999E+00</cpu>
+      <wall>1.030160999298096E+01</wall>
+    </partial>
+    <partial label="cegterg" calls="182">
+      <cpu>8.685195000000000E+00</cpu>
+      <wall>9.875888347625732E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="182">
+      <cpu>1.268439999999984E-01</cpu>
+      <wall>1.319892406463623E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="602">
+      <cpu>1.685919999999967E-01</cpu>
+      <wall>1.743640899658203E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="602">
+      <cpu>2.040199999998471E-02</cpu>
+      <wall>2.123975753784180E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="602">
+      <cpu>4.713299999999876E-01</cpu>
+      <wall>4.845438003540039E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="770">
+      <cpu>7.326250000000165E-01</cpu>
+      <wall>7.423040866851807E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="473">
+      <cpu>3.921209999999906E-01</cpu>
+      <wall>3.981719017028809E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="13">
+      <cpu>9.519220000000033E-01</cpu>
+      <wall>1.143338918685913E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="13">
+      <cpu>7.800000000024454E-05</cpu>
+      <wall>8.273124694824219E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="13">
+      <cpu>9.454830000000012E-01</cpu>
+      <wall>1.135609149932861E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="182">
+      <cpu>1.259499999999392E-02</cpu>
+      <wall>1.509451866149902E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="182">
+      <cpu>7.517900000000211E-02</cpu>
+      <wall>8.626294136047363E-02</wall>
+    </partial>
+    <partial label="ffts" calls="13">
+      <cpu>2.691000000000443E-03</cpu>
+      <wall>3.325223922729492E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="13">
+      <cpu>2.441999999996725E-03</cpu>
+      <wall>2.896785736083984E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="13">
+      <cpu>1.760699999999993E-02</cpu>
+      <wall>2.000951766967773E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.181830000000001E-01</cpu>
+      <wall>1.192870140075684E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.181749999999990E-01</cpu>
+      <wall>1.192800998687744E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.012469999999990E-01</cpu>
+      <wall>1.023249626159668E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.628000000000185E-03</cpu>
+      <wall>1.628160476684570E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>9.705000000000297E-03</cpu>
+      <wall>9.738206863403320E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.422999999999178E-03</cpu>
+      <wall>4.422903060913086E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 6: 4"></closed>
+</qes:espresso>

1_data_prepare/data/disp-17/scf/diamond.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 6: 4">This run was terminated on:  13: 6: 4   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">-1.184796026359221E-02   3.425031384128865E-02   1.337457320042460E-02</atom>
+        <atom name="C" index="2">1.674534187223638E+00   1.697114043052386E+00   1.703541884291813E+00</atom>
+        <atom name="C" index="3">1.012273011812690E+01   1.008130666615018E+01   1.346756524930782E+01</atom>
+        <atom name="C" index="4">5.050812382111730E+00   5.054083218470375E+00   1.696892271562264E+00</atom>
+        <atom name="C" index="5">3.373684599850702E+00  -2.523435115676634E-02   3.377511235720604E+00</atom>
+        <atom name="C" index="6">5.067028204747641E+00   1.695741775129332E+00   5.075913602107786E+00</atom>
+        <atom name="C" index="7">6.756411920014967E+00   3.379003783520099E+00   3.369000597836084E+00</atom>
+        <atom name="C" index="8">8.394428731408464E+00   5.063608414124887E+00   5.059414534897388E+00</atom>
+        <atom name="C" index="9">5.132096229895348E-03   3.346199486278283E+00   3.349897529786000E+00</atom>
+        <atom name="C" index="10">1.705064973376993E+00   5.054742322345664E+00   5.068368303119595E+00</atom>
+        <atom name="C" index="11">3.370861677367903E+00   6.741215384768723E+00   3.388057531791498E+00</atom>
+        <atom name="C" index="12">5.045737974399568E+00   8.427632763472348E+00   5.046754069544009E+00</atom>
+        <atom name="C" index="13">3.362115748905748E+00   3.364484031237441E+00   6.744850795139161E+00</atom>
+        <atom name="C" index="14">5.046442768666038E+00   5.079220157948768E+00   8.408910716162454E+00</atom>
+        <atom name="C" index="15">6.737121712952644E+00   6.732343362556184E+00   6.767996994282856E+00</atom>
+        <atom name="C" index="16">8.429530690993163E+00   8.445315379833882E+00   8.397743321622585E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>13</n_scf_steps>
+        <scf_error>3.832361933350881E-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">-1.184796026359221E-02   3.425031384128865E-02   1.337457320042460E-02</atom>
+        <atom name="C" index="2">1.674534187223638E+00   1.697114043052386E+00   1.703541884291813E+00</atom>
+        <atom name="C" index="3">1.012273011812690E+01   1.008130666615018E+01   1.346756524930782E+01</atom>
+        <atom name="C" index="4">5.050812382111730E+00   5.054083218470375E+00   1.696892271562264E+00</atom>
+        <atom name="C" index="5">3.373684599850702E+00  -2.523435115676634E-02   3.377511235720604E+00</atom>
+        <atom name="C" index="6">5.067028204747641E+00   1.695741775129332E+00   5.075913602107786E+00</atom>
+        <atom name="C" index="7">6.756411920014967E+00   3.379003783520099E+00   3.369000597836084E+00</atom>
+        <atom name="C" index="8">8.394428731408464E+00   5.063608414124887E+00   5.059414534897388E+00</atom>
+        <atom name="C" index="9">5.132096229895348E-03   3.346199486278283E+00   3.349897529786000E+00</atom>
+        <atom name="C" index="10">1.705064973376993E+00   5.054742322345664E+00   5.068368303119595E+00</atom>
+        <atom name="C" index="11">3.370861677367903E+00   6.741215384768723E+00   3.388057531791498E+00</atom>
+        <atom name="C" index="12">5.045737974399568E+00   8.427632763472348E+00   5.046754069544009E+00</atom>
+        <atom name="C" index="13">3.362115748905748E+00   3.364484031237441E+00   6.744850795139161E+00</atom>
+        <atom name="C" index="14">5.046442768666038E+00   5.079220157948768E+00   8.408910716162454E+00</atom>
+        <atom name="C" index="15">6.737121712952644E+00   6.732343362556184E+00   6.767996994282856E+00</atom>
+        <atom name="C" index="16">8.429530690993163E+00   8.445315379833882E+00   8.397743321622585E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.626921465904167E+01</etot>
+      <eband>1.029793378425773E+01</eband>
+      <ehart>7.731216950949107E+00</ehart>
+      <vtxc>-3.815502383600065E+01</vtxc>
+      <etxc>-3.471232992185909E+01</etxc>
+      <ewald>-1.022786259844143E+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>4.966283659945130E-01</fermi_energy>
+      <highestOccupiedLevel>4.966283659945130E-01</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="7.407407407407407E-002">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
+        <npw>4909</npw>
+        <eigenvalues size="32">
+  -2.989414990200645E-01  -8.875911696234798E-02  -8.725730353962999E-02
+  -8.610733897928252E-02  -8.531459750876244E-02
+  -3.352777113001998E-03  -2.696684166045960E-03  -8.945437583486257E-04
+   6.127563886552973E-04   1.906023435835957E-02
+   1.975072144740121E-02   2.036080653309612E-02   2.279361026300324E-02
+   2.335842092113961E-02   2.470880505030974E-02
+   2.571527137483699E-01   2.576437366445713E-01   2.587494210098179E-01
+   2.593321658959601E-01   2.599007007624332E-01
+   2.610232549971018E-01   3.824588390632029E-01   3.839980176082466E-01
+   3.855180575858533E-01   3.875606069429207E-01
+   3.890595044620676E-01   3.901928177333541E-01   3.917966276113164E-01
+   3.927819309088639E-01   4.869589831449729E-01
+   4.911098094093390E-01   4.966283659945130E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.707843633334860E-01  -1.882028438815200E-01  -8.946132893642672E-02
+  -8.801221658146791E-02  -8.608304213389015E-02
+  -5.778481388849026E-02  -5.646360305531756E-02  -5.420231393330678E-02
+   4.719909743632350E-02   4.953293821014479E-02
+   5.113363894103796E-02   1.134695460387690E-01   1.153466737390976E-01
+   1.174084043268885E-01   1.456037093644437E-01
+   2.069976773408168E-01   2.087653700116998E-01   2.096192453303327E-01
+   2.822143349692116E-01   2.841674663490546E-01
+   2.850076585858998E-01   3.042465872985689E-01   3.064168788735800E-01
+   3.082872374556370E-01   3.433413236207134E-01
+   3.457655653690138E-01   3.474199678297509E-01   3.539188522493319E-01
+   4.033180781245078E-01   4.089940639374471E-01
+   4.519165727119688E-01   4.579109123172938E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614325449152085E-01  -1.515365548196872E-01  -1.294523132111040E-01
+  -1.263096096606494E-01  -1.261001489127464E-01
+  -1.248401375653938E-01   3.912727212851153E-02   4.081000850785683E-02
+   4.135670798265168E-02   4.328784527480527E-02
+   1.003710248571183E-01   1.031509887859197E-01   1.044488074115160E-01
+   1.056070949820754E-01   2.018244894766809E-01
+   2.029307212126978E-01   2.044086888917019E-01   2.054969158649111E-01
+   2.268164749590000E-01   2.791473291775781E-01
+   2.814602720791082E-01   2.833044699613187E-01   2.844921472284757E-01
+   2.953034818725070E-01   2.964494385816684E-01
+   3.797604212804458E-01   3.816891874942875E-01   3.827270552710906E-01
+   3.833591556254285E-01   3.959371095207534E-01
+   3.982161258984017E-01   4.105814066464062E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.387778780781446E-17  -2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.244889574787635E-01  -1.970711945139720E-01  -1.967409283575126E-01
+  -1.175674308195107E-01  -1.159242295631800E-01
+  -2.745666718543534E-02  -2.151305855998713E-02  -1.997553409235586E-02
+   5.815870379987261E-02   6.055230947548676E-02
+   8.901391713111906E-02   1.462623286053926E-01   1.692983145995406E-01
+   1.712725709817531E-01   2.033141593851198E-01
+   2.039501302191541E-01   2.202306294557768E-01   2.220533363022498E-01
+   2.258493665173972E-01   2.274385835795422E-01
+   2.709269436503674E-01   2.733894070299754E-01   2.830027347641790E-01
+   3.130346589636142E-01   3.148801083941177E-01
+   3.163768176712184E-01   3.182861265512322E-01   3.489367159012565E-01
+   3.496593190158867E-01   3.639508896005894E-01
+   3.682024466280938E-01   4.396571601874876E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01  -1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708030464410034E-01  -1.881495616598539E-01  -8.935218809357046E-02
+  -8.784038313809514E-02  -8.596197682617374E-02
+  -5.818166039759114E-02  -5.615128375934596E-02  -5.402958876973896E-02
+   4.660541886710166E-02   4.854134120212821E-02
+   5.100319970676994E-02   1.122468123041698E-01   1.146172793101382E-01
+   1.169240395471877E-01   1.466444998054403E-01
+   2.085068414626836E-01   2.105083302626189E-01   2.112908271611599E-01
+   2.814457967234280E-01   2.834523349412517E-01
+   2.840055649396651E-01   3.058061575269634E-01   3.086693882719371E-01
+   3.100426563018705E-01   3.426476363440867E-01
+   3.452587309082096E-01   3.455121773941495E-01   3.546751604879541E-01
+   4.020802501581646E-01   4.084410858494847E-01
+   4.507913413741469E-01   4.572541981540592E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01   1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.707959271395755E-01  -1.881618621642810E-01  -8.909348389131350E-02
+  -8.761491221243947E-02  -8.689254666910048E-02
+  -5.751036945694498E-02  -5.617876510642168E-02  -5.503919878170312E-02
+   4.786173538614648E-02   4.944052921143255E-02
+   5.103881646014569E-02   1.144997072834535E-01   1.156508773017222E-01
+   1.170653228016470E-01   1.452944666416398E-01
+   2.066535603486065E-01   2.079542949644150E-01   2.094450633227867E-01
+   2.828398631001097E-01   2.835672172781403E-01
+   2.853904208781259E-01   3.038413634093591E-01   3.060348589254479E-01
+   3.078753186362558E-01   3.446569347252763E-01
+   3.451275006455325E-01   3.479910307514252E-01   3.529333240261223E-01
+   4.037081181232350E-01   4.088803609019798E-01
+   4.528876070283665E-01   4.576737178830919E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01  -1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.707891222774109E-01  -1.882172885900596E-01  -8.875832570646322E-02
+  -8.759276642265348E-02  -8.634043435302155E-02
+  -5.755808204383277E-02  -5.623113927167431E-02  -5.460607282947642E-02
+   4.660273045444301E-02   4.863389249958760E-02
+   4.968145791404751E-02   1.120410148095319E-01   1.141467606390368E-01
+   1.154584535474577E-01   1.476167010086845E-01
+   2.100000601399360E-01   2.120367285661821E-01   2.123664847794596E-01
+   2.813439111372779E-01   2.822315813690219E-01
+   2.833092074195359E-01   3.076205399615938E-01   3.103385743992180E-01
+   3.106964540967927E-01   3.418271966294764E-01
+   3.431982723237226E-01   3.449661466034355E-01   3.560429108754796E-01
+   4.032892994124844E-01   4.069474570220790E-01
+   4.506973784311944E-01   4.546777893087596E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614364176265295E-01  -1.515357069053231E-01  -1.284692210311691E-01
+  -1.276135689408213E-01  -1.255198840991692E-01
+  -1.250961786072326E-01   3.880988108196259E-02   4.097115976401048E-02
+   4.172579800803116E-02   4.295472276181358E-02
+   1.007818681167975E-01   1.029485331155644E-01   1.045180025205316E-01
+   1.053840880720979E-01   2.024963928538197E-01
+   2.033749550943666E-01   2.040518331185349E-01   2.049652618679629E-01
+   2.268358259176142E-01   2.798853259886872E-01
+   2.814520077896455E-01   2.831190929317811E-01   2.841461792073132E-01
+   2.938746936666972E-01   2.977010924596081E-01
+   3.773588678855512E-01   3.802571813802991E-01   3.833227355951687E-01
+   3.861196077706733E-01   3.958230041981091E-01
+   3.992085008177927E-01   4.098669890414124E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   0.000000000000000E+00   2.357022607910317E-01
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614364790656720E-01  -1.515258219914345E-01  -1.286524715000193E-01
+  -1.274879242614479E-01  -1.256526352337317E-01
+  -1.249139416882047E-01   3.860080069337066E-02   4.031916740198242E-02
+   4.180253123649748E-02   4.372451535461376E-02
+   1.011824295374752E-01   1.027235484109455E-01   1.040717135405159E-01
+   1.058118216944900E-01   2.017958655295763E-01
+   2.027220345407409E-01   2.047205533042210E-01   2.055610840878133E-01
+   2.266590777375375E-01   2.795548706004730E-01
+   2.813819205839390E-01   2.827861824472883E-01   2.845314899870229E-01
+   2.952322044554524E-01   2.966147597340781E-01
+   3.784584901914654E-01   3.815318809883612E-01   3.827522400028139E-01
+   3.841177231814314E-01   3.968592291938682E-01
+   3.977600701247761E-01   4.108506952499364E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245986554894436E-01  -1.969609802746622E-01  -1.966412913019774E-01
+  -1.176220102920537E-01  -1.161783475395287E-01
+  -2.625651676271405E-02  -2.206715808697305E-02  -2.085289613822918E-02
+   5.879022787945472E-02   6.203955469229935E-02
+   8.786506528474282E-02   1.458804892120226E-01   1.706451904559525E-01
+   1.728422874689199E-01   2.016843447358173E-01
+   2.025002719886560E-01   2.211412031127471E-01   2.224447525077807E-01
+   2.247563681148136E-01   2.263550009606678E-01
+   2.714675773617971E-01   2.748631378672838E-01   2.808185463937880E-01
+   3.114970353646492E-01   3.140355423966225E-01
+   3.157639323789327E-01   3.193145526127321E-01   3.503781841847281E-01
+   3.510280397086372E-01   3.634826726152265E-01
+   3.666900301262552E-01   4.423173882569551E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245942096453019E-01  -1.979408216000827E-01  -1.956517467460850E-01
+  -1.179088374007229E-01  -1.156640003666441E-01
+  -2.729405975150139E-02  -2.126300403430689E-02  -2.002175375235964E-02
+   5.797048152380785E-02   5.877076185060720E-02
+   8.996639181128718E-02   1.467073045399855E-01   1.672988782642632E-01
+   1.706534052818649E-01   2.043204596738410E-01
+   2.055532020252978E-01   2.209496633613786E-01   2.222930764040203E-01
+   2.258894142145320E-01   2.277866312680381E-01
+   2.714445247470100E-01   2.718976844418538E-01   2.843472676421348E-01
+   3.131925517396913E-01   3.154527303915793E-01
+   3.169570929567855E-01   3.182434368057860E-01   3.461488393625746E-01
+   3.499172927756060E-01   3.657812113224145E-01
+   3.678771074143944E-01   4.374969535901697E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.244823632991949E-01  -1.979112131340237E-01  -1.958805666521748E-01
+  -1.176725894644631E-01  -1.160557367622329E-01
+  -2.680728320875848E-02  -2.205140112862024E-02  -2.077166653011341E-02
+   6.055504393744614E-02   6.226327338945095E-02
+   8.697813690897335E-02   1.455453717841759E-01   1.722504463050676E-01
+   1.738893871414163E-01   1.995206290840804E-01
+   2.020829692732465E-01   2.210736444667672E-01   2.217229449516626E-01
+   2.242026891843859E-01   2.264762820849888E-01
+   2.730561620963109E-01   2.741959100490651E-01   2.796633674893400E-01
+   3.103029607060443E-01   3.130907431940900E-01
+   3.150905205410541E-01   3.206370332666838E-01   3.507838721982148E-01
+   3.534995617036336E-01   3.631314920077334E-01
+   3.649541269008839E-01   4.443742174117831E-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">
+  -2.245397060770234E-01  -1.978917663970446E-01  -1.957947418647996E-01
+  -1.181349782349336E-01  -1.155587369721373E-01
+  -2.660007857430092E-02  -2.246104665476653E-02  -2.008876373113352E-02
+   5.814365703407169E-02   6.210679901453660E-02
+   8.830851412735047E-02   1.458369742988351E-01   1.695796875954253E-01
+   1.731728646309461E-01   2.012076711660285E-01
+   2.039440941816653E-01   2.210985667904977E-01   2.222506395249525E-01
+   2.245840761329021E-01   2.266807533708981E-01
+   2.711421581837846E-01   2.749145822788240E-01   2.814439234902845E-01
+   3.115377460377540E-01   3.138395339511424E-01
+   3.161727273291237E-01   3.192569803322139E-01   3.493404284777352E-01
+   3.511963111445047E-01   3.640905987049354E-01
+   3.669227560091174E-01   4.417151357344309E-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">
+  -2.245422741610110E-01  -1.978202224694266E-01  -1.958738208450501E-01
+  -1.171895190327559E-01  -1.164225342754668E-01
+  -2.756156165451746E-02  -2.171025028992924E-02  -1.974273861507403E-02
+   5.863569587202248E-02   6.059686983125410E-02
+   8.863898538629428E-02   1.462815685286309E-01   1.702034592202818E-01
+   1.712293656565954E-01   2.030462145291048E-01
+   2.038946962282374E-01   2.198013431737114E-01   2.213338191043437E-01
+   2.255755563589603E-01   2.281146851122428E-01
+   2.713577557722110E-01   2.735438683800991E-01   2.826858395042503E-01
+   3.128797543867098E-01   3.148268854423840E-01
+   3.157901712273012E-01   3.179202171663768E-01   3.480676178462344E-01
+   3.516653964050934E-01   3.631099417479294E-01
+   3.682540583768825E-01   4.404372485794235E-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">
+   6.003881087963607E-03  -1.589826934371472E-02   9.909127146715878E-06
+   9.100525595628387E-03  -9.415161406167034E-03  -8.103039727989699E-03
+  -8.722318183729302E-03   1.599861309726404E-02   8.523559052978445E-03
+   1.140365341529320E-03   1.468104773383955E-03  -5.548271936245183E-03
+  -4.130849905752200E-03   1.467615756956527E-02   3.090164835885765E-03
+  -4.284217016932262E-03  -4.784114975110295E-03  -1.009385197770889E-02
+  -9.508201301632952E-03  -7.549884645187085E-04  -1.324571141971182E-04
+   1.719695618150354E-02  -7.760215929779754E-03   1.660523712185825E-03
+  -2.714138160391141E-03   1.718337001170379E-02   1.174117394775478E-02
+  -1.448607811957232E-02   2.838390490624220E-03  -4.963866563362803E-03
+  -1.516625043824904E-03  -1.711316312325913E-03  -9.009518489724344E-03
+   6.246846706901623E-03  -4.124672354825549E-03   2.692766867939142E-03
+   5.904132547007624E-03   7.863471670933176E-03  -5.650476119955140E-03
+   2.609720249296103E-03  -1.501771487892843E-02   1.271757713392083E-02
+  -1.463720075484695E-03   9.073166826606586E-03  -1.532060253337784E-02
+  -1.376279902510435E-03  -9.634820774710626E-03   1.838640978474950E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.069763700000000E+01</cpu>
+      <wall>1.219082307815552E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>4.142020000000000E-01</cpu>
+      <wall>4.833970069885254E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>9.103000000000000E-03</cpu>
+      <wall>1.217603683471680E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.292000000000001E-03</cpu>
+      <wall>1.296997070312500E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.678000000000001E-03</cpu>
+      <wall>3.676891326904297E-03</wall>
+    </partial>
+    <partial label="fft" calls="150">
+      <cpu>3.543699999999994E-02</cpu>
+      <wall>4.292416572570801E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="43367">
+      <cpu>2.790924000000071E+00</cpu>
+      <wall>3.467991352081299E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>7.963999999999999E-03</cpu>
+      <wall>9.827852249145508E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="14">
+      <cpu>6.844899999999932E-02</cpu>
+      <wall>7.596111297607422E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="15">
+      <cpu>7.038700000000198E-02</cpu>
+      <wall>7.712984085083008E-02</wall>
+    </partial>
+    <partial label="v_h" calls="14">
+      <cpu>3.685999999998302E-03</cpu>
+      <wall>4.421949386596680E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.931750000000000E-01</cpu>
+      <wall>4.544520378112793E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="392">
+      <cpu>1.831810000000065E-01</cpu>
+      <wall>2.002575397491455E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="392">
+      <cpu>1.808350000000001E-01</cpu>
+      <wall>1.980652809143066E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>4.698999999999953E-03</cpu>
+      <wall>6.564378738403320E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>4.639999999999977E-03</cpu>
+      <wall>6.491661071777344E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.720319999999999E-01</cpu>
+      <wall>4.237191677093506E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.719650000000000E-01</cpu>
+      <wall>4.236466884613037E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.717850000000000E-01</cpu>
+      <wall>4.234240055084229E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>3.154689999999999E-01</cpu>
+      <wall>3.641386032104492E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="798">
+      <cpu>6.911146999999999E+00</cpu>
+      <wall>8.106671333312988E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="798">
+      <cpu>6.906938999999997E+00</cpu>
+      <wall>8.102566719055176E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="798">
+      <cpu>6.866555999999997E+00</cpu>
+      <wall>8.056925296783447E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="798">
+      <cpu>5.203475999999998E+00</cpu>
+      <wall>6.318061828613281E+00</wall>
+    </partial>
+    <partial label="fftw" calls="43204">
+      <cpu>5.584170000000105E+00</cpu>
+      <wall>6.787099123001099E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="798">
+      <cpu>7.431850000000075E-01</cpu>
+      <wall>8.083999156951904E-01</wall>
+    </partial>
+    <partial label="calbec" calls="854">
+      <cpu>7.906350000000089E-01</cpu>
+      <wall>8.565666675567627E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="798">
+      <cpu>9.103909999999935E-01</cpu>
+      <wall>9.214806556701660E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>2.682599999999996E-02</cpu>
+      <wall>2.794981002807617E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.924500000000001E-02</cpu>
+      <wall>2.108526229858398E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="784">
+      <cpu>7.467879999999916E-01</cpu>
+      <wall>7.593235969543457E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>9.919999999999929E-03</cpu>
+      <wall>9.946346282958984E-03</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>1.014292300000000E+01</cpu>
+      <wall>1.155391001701355E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="13">
+      <cpu>9.103655999999999E+00</cpu>
+      <wall>1.030160999298096E+01</wall>
+    </partial>
+    <partial label="cegterg" calls="182">
+      <cpu>8.685195000000000E+00</cpu>
+      <wall>9.875888347625732E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="182">
+      <cpu>1.268439999999984E-01</cpu>
+      <wall>1.319892406463623E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="602">
+      <cpu>1.685919999999967E-01</cpu>
+      <wall>1.743640899658203E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="602">
+      <cpu>2.040199999998471E-02</cpu>
+      <wall>2.123975753784180E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="602">
+      <cpu>4.713299999999876E-01</cpu>
+      <wall>4.845438003540039E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="770">
+      <cpu>7.326250000000165E-01</cpu>
+      <wall>7.423040866851807E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="473">
+      <cpu>3.921209999999906E-01</cpu>
+      <wall>3.981719017028809E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="13">
+      <cpu>9.519220000000033E-01</cpu>
+      <wall>1.143338918685913E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="13">
+      <cpu>7.800000000024454E-05</cpu>
+      <wall>8.273124694824219E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="13">
+      <cpu>9.454830000000012E-01</cpu>
+      <wall>1.135609149932861E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="182">
+      <cpu>1.259499999999392E-02</cpu>
+      <wall>1.509451866149902E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="182">
+      <cpu>7.517900000000211E-02</cpu>
+      <wall>8.626294136047363E-02</wall>
+    </partial>
+    <partial label="ffts" calls="13">
+      <cpu>2.691000000000443E-03</cpu>
+      <wall>3.325223922729492E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="13">
+      <cpu>2.441999999996725E-03</cpu>
+      <wall>2.896785736083984E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="13">
+      <cpu>1.760699999999993E-02</cpu>
+      <wall>2.000951766967773E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.181830000000001E-01</cpu>
+      <wall>1.192870140075684E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.181749999999990E-01</cpu>
+      <wall>1.192800998687744E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.012469999999990E-01</cpu>
+      <wall>1.023249626159668E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.628000000000185E-03</cpu>
+      <wall>1.628160476684570E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>9.705000000000297E-03</cpu>
+      <wall>9.738206863403320E-03</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.422999999999178E-03</cpu>
+      <wall>4.422903060913086E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 6: 4"></closed>
+</qes:espresso>

1_data_prepare/data/disp-17/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     0.004411504838  -0.002427339053   0.000669651759
+  C     0.128038167879   0.124688365482   0.123734772237
+  C     0.995908085425   1.002053402728   0.499689826771
+  C     0.126112639899   0.125627399623   0.623678687746
+  C    -0.001587955577   0.502653831246  -0.002155650699
+  C     0.126443769874   0.626586173287   0.125125589386
+  C    -0.000623644220   0.500426936310   0.501910944695
+  C     0.128221568320   0.622360679191   0.622982856179
+  C     0.496314292188   0.000654991411   0.000106373426
+  C     0.624423595024   0.127486976037   0.125465513039
+  C     0.501317243579   0.001313212844   0.498766177053
+  C     0.625210106836   0.123493915344   0.625059365486
+  C     0.500487044962   0.500135701805  -0.001353801686
+  C     0.626177316295   0.621314673326   0.127343166255
+  C     0.501673841422   0.502382726799   0.497093382973
+  C     0.624088490875   0.621746775812   0.628804260848
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-17/scf/pw.out

@@ -0,0 +1,538 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 5:52 
+
+     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
+     10341 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) = (  -0.0024857   0.0071858   0.0028060  )
+         2           C   tau(   2) = (   0.3513234   0.3560607   0.3574093  )
+         3           C   tau(   3) = (   2.1237856   2.1150948   2.8255442  )
+         4           C   tau(   4) = (   1.0596788   1.0603651   0.3560142  )
+         5           C   tau(   5) = (   0.7078113  -0.0052943   0.7086142  )
+         6           C   tau(   6) = (   1.0630810   0.3557728   1.0649452  )
+         7           C   tau(   7) = (   1.4175198   0.7089273   0.7068286  )
+         8           C   tau(   8) = (   1.7611817   1.0623635   1.0614836  )
+         9           C   tau(   9) = (   0.0010767   0.7020448   0.7028207  )
+        10           C   tau(  10) = (   0.3577288   1.0605033   1.0633621  )
+        11           C   tau(  11) = (   0.7072191   1.4143315   0.7108268  )
+        12           C   tau(  12) = (   1.0586142   1.7681480   1.0588274  )
+        13           C   tau(  13) = (   0.7053841   0.7058810   1.4150943  )
+        14           C   tau(  14) = (   1.0587621   1.0656389   1.7642201  )
+        15           C   tau(  15) = (   1.4134727   1.4124702   1.4199504  )
+        16           C   tau(  16) = (   1.7685462   1.7718579   1.7618771  )
+
+     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              =    -192.47524404 Ry
+     estimated scf accuracy    <       0.86183559 Ry
+
+     iteration #  2     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.35E-03,  avg # of iterations =  1.9
+
+     total cpu time spent up to now is        2.0 secs
+
+     total energy              =    -192.52578386 Ry
+     estimated scf accuracy    <       0.03002896 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.69E-05,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        2.9 secs
+
+     total energy              =    -192.53767697 Ry
+     estimated scf accuracy    <       0.00067165 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              =    -192.53840293 Ry
+     estimated scf accuracy    <       0.00008512 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              =    -192.53842588 Ry
+     estimated scf accuracy    <       0.00000733 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.15E-08,  avg # of iterations =  4.3
+
+     total cpu time spent up to now is        6.0 secs
+
+     total energy              =    -192.53842912 Ry
+     estimated scf accuracy    <       0.00000055 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  8.57E-10,  avg # of iterations =  4.9
+
+     total cpu time spent up to now is        7.1 secs
+
+     total energy              =    -192.53842931 Ry
+     estimated scf accuracy    <       0.00000012 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.82E-10,  avg # of iterations =  2.7
+
+     total cpu time spent up to now is        7.8 secs
+
+     total energy              =    -192.53842931 Ry
+     estimated scf accuracy    <       0.00000003 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.02E-11,  avg # of iterations =  3.0
+
+     total cpu time spent up to now is        8.7 secs
+
+     total energy              =    -192.53842932 Ry
+     estimated scf accuracy    <          2.1E-09 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  3.30E-12,  avg # of iterations =  4.0
+
+     total cpu time spent up to now is        9.6 secs
+
+     total energy              =    -192.53842932 Ry
+     estimated scf accuracy    <          9.7E-10 Ry
+
+     iteration # 11     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.51E-12,  avg # of iterations =  3.1
+
+     total cpu time spent up to now is       10.6 secs
+
+     total energy              =    -192.53842932 Ry
+     estimated scf accuracy    <          1.8E-10 Ry
+
+     iteration # 12     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.77E-13,  avg # of iterations =  2.3
+
+     total cpu time spent up to now is       11.3 secs
+
+     total energy              =    -192.53842932 Ry
+     estimated scf accuracy    <          2.3E-10 Ry
+
+     iteration # 13     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.77E-13,  avg # of iterations =  2.2
+
+     total cpu time spent up to now is       12.1 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1346  -2.4153  -2.3744  -2.3431  -2.3215  -0.0912  -0.0734  -0.0243
+     0.0167   0.5187   0.5374   0.5540   0.6202   0.6356   0.6724   6.9975
+     7.0108   7.0409   7.0568   7.0723   7.1028  10.4072  10.4491  10.4905
+    10.5461  10.5868  10.6177  10.6613  10.6881  13.2508  13.3638  13.5139
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3684  -5.1213  -2.4344  -2.3949  -2.3424  -1.5724  -1.5365  -1.4749
+     1.2844   1.3479   1.3914   3.0877   3.1387   3.1948   3.9621   5.6327
+     5.6808   5.7040   7.6794   7.7326   7.7555   8.2790   8.3380   8.3889
+     9.3428   9.4088   9.4538   9.6306  10.9748  11.1293  12.2973  12.4604
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1139  -4.1235  -3.5226  -3.4371  -3.4314  -3.3971   1.0647   1.1105
+     1.1254   1.1779   2.7312   2.8069   2.8422   2.8737   5.4919   5.5220
+     5.5622   5.5919   6.1720   7.5960   7.6589   7.7091   7.7414   8.0356
+     8.0668  10.3338  10.3863  10.4145  10.4317  10.7740  10.8360  11.1725
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1087  -5.3626  -5.3536  -3.1992  -3.1545  -0.7471  -0.5854  -0.5436
+     1.5826   1.6477   2.4222   3.9800   4.6068   4.6606   5.5325   5.5498
+     5.9928   6.0424   6.1457   6.1889   7.3723   7.4393   7.7009   8.5181
+     8.5683   8.6091   8.6610   9.4951   9.5147   9.9036  10.0193  11.9637
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3689  -5.1198  -2.4314  -2.3903  -2.3391  -1.5832  -1.5280  -1.4702
+     1.2682   1.3209   1.3879   3.0544   3.1189   3.1817   3.9904   5.6738
+     5.7282   5.7495   7.6585   7.7131   7.7282   8.3214   8.3993   8.4367
+     9.3239   9.3950   9.4019   9.6512  10.9412  11.1142  12.2667  12.4425
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3687  -5.1201  -2.4244  -2.3841  -2.3645  -1.5649  -1.5287  -1.4977
+     1.3024   1.3453   1.3888   3.1157   3.1470   3.1855   3.9537   5.6233
+     5.6587   5.6993   7.6965   7.7163   7.7659   8.2679   8.3276   8.3777
+     9.3786   9.3914   9.4693   9.6038  10.9855  11.1262  12.3237  12.4539
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3685  -5.1217  -2.4152  -2.3835  -2.3494  -1.5662  -1.5301  -1.4859
+     1.2681   1.3234   1.3519   3.0488   3.1061   3.1418   4.0169   5.7144
+     5.7698   5.7788   7.6558   7.6799   7.7092   8.3708   8.4447   8.4545
+     9.3016   9.3389   9.3870   9.6884  10.9741  11.0736  12.2641  12.3724
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1140  -4.1235  -3.4958  -3.4725  -3.4156  -3.4040   1.0561   1.1149
+     1.1354   1.1689   2.7424   2.8014   2.8441   2.8676   5.5102   5.5341
+     5.5525   5.5774   6.1725   7.6161   7.6587   7.7041   7.7320   7.9967
+     8.1009  10.2685  10.3473  10.4307  10.5068  10.7709  10.8630  11.1530
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1140  -4.1232  -3.5008  -3.4691  -3.4192  -3.3991   1.0504   1.0971
+     1.1375   1.1898   2.7533   2.7953   2.8319   2.8793   5.4911   5.5163
+     5.5707   5.5936   6.1677   7.6071   7.6568   7.6950   7.7425   8.0337
+     8.0713  10.2984  10.3820  10.4152  10.4524  10.7991  10.8236  11.1798
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1116  -5.3596  -5.3509  -3.2007  -3.1614  -0.7145  -0.6005  -0.5674
+     1.5998   1.6882   2.3909   3.9696   4.6435   4.7033   5.4881   5.5103
+     6.0176   6.0530   6.1159   6.1594   7.3870   7.4794   7.6415   8.4763
+     8.5453   8.5924   8.6890   9.5343   9.5520   9.8909   9.9781  12.0361
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1115  -5.3862  -5.3240  -3.2085  -3.1474  -0.7427  -0.5786  -0.5448
+     1.5775   1.5992   2.4481   3.9921   4.5524   4.6437   5.5598   5.5934
+     6.0123   6.0489   6.1468   6.1984   7.3864   7.3987   7.7375   8.5224
+     8.5839   8.6248   8.6598   9.4192   9.5217   9.9534  10.0104  11.9049
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1085  -5.3854  -5.3302  -3.2020  -3.1580  -0.7295  -0.6000  -0.5652
+     1.6478   1.6943   2.3668   3.9605   4.6872   4.7318   5.4292   5.4990
+     6.0157   6.0334   6.1009   6.1627   7.4302   7.4613   7.6100   8.4438
+     8.5196   8.5740   8.7250   9.5453   9.6192   9.8813   9.9309  12.0920
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1100  -5.3849  -5.3278  -3.2146  -3.1445  -0.7238  -0.6112  -0.5466
+     1.5822   1.6900   2.4030   3.9684   4.6145   4.7123   5.4751   5.5496
+     6.0164   6.0477   6.1112   6.1683   7.3782   7.4808   7.6585   8.4774
+     8.5400   8.6035   8.6874   9.5060   9.5565   9.9074   9.9845  12.0197
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1101  -5.3830  -5.3300  -3.1889  -3.1680  -0.7500  -0.5908  -0.5372
+     1.5956   1.6489   2.4120   3.9805   4.6315   4.6594   5.5252   5.5483
+     5.9811   6.0228   6.1382   6.2073   7.3840   7.4435   7.6923   8.5139
+     8.5669   8.5931   8.6510   9.4714   9.5693   9.8807  10.0207  11.9849
+
+     highest occupied level (ev):    13.5139
+
+!    total energy              =    -192.53842932 Ry
+     estimated scf accuracy    <          7.7E-12 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.98104859 Ry
+     hartree contribution      =      15.46243390 Ry
+     xc contribution           =     -69.42465984 Ry
+     ewald contribution        =    -204.55725197 Ry
+
+     convergence has been achieved in  13 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =     0.01200776   -0.03179654    0.00001982
+     atom    2 type  1   force =     0.01820105   -0.01883032   -0.01620608
+     atom    3 type  1   force =    -0.01744464    0.03199723    0.01704712
+     atom    4 type  1   force =     0.00228073    0.00293621   -0.01109654
+     atom    5 type  1   force =    -0.00826170    0.02935232    0.00618033
+     atom    6 type  1   force =    -0.00856843   -0.00956823   -0.02018770
+     atom    7 type  1   force =    -0.01901640   -0.00150998   -0.00026491
+     atom    8 type  1   force =     0.03439391   -0.01552043    0.00332105
+     atom    9 type  1   force =    -0.00542828    0.03436674    0.02348235
+     atom   10 type  1   force =    -0.02897216    0.00567678   -0.00992773
+     atom   11 type  1   force =    -0.00303325   -0.00342263   -0.01801904
+     atom   12 type  1   force =     0.01249369   -0.00824934    0.00538553
+     atom   13 type  1   force =     0.01180827    0.01572694   -0.01130095
+     atom   14 type  1   force =     0.00521944   -0.03003543    0.02543515
+     atom   15 type  1   force =    -0.00292744    0.01814633   -0.03064121
+     atom   16 type  1   force =    -0.00275256   -0.01926964    0.03677282
+     The non-local contrib.  to forces
+     atom    1 type  1   force =     0.00965514   -0.02480436   -0.00364558
+     atom    2 type  1   force =     0.00700949   -0.01207940   -0.01411325
+     atom    3 type  1   force =    -0.01282662    0.02383711    0.01593876
+     atom    4 type  1   force =     0.00456054    0.00348736   -0.00686937
+     atom    5 type  1   force =    -0.00586652    0.02354325   -0.00104285
+     atom    6 type  1   force =    -0.00845214   -0.00705290   -0.01066685
+     atom    7 type  1   force =    -0.01521847   -0.00203282    0.00353734
+     atom    8 type  1   force =     0.02748282   -0.01043595   -0.00191208
+     atom    9 type  1   force =    -0.00408423    0.02034163    0.01923330
+     atom   10 type  1   force =    -0.01584473    0.00397058   -0.00937203
+     atom   11 type  1   force =     0.00069691   -0.00100774   -0.01376001
+     atom   12 type  1   force =     0.00493562   -0.00398103    0.00745807
+     atom   13 type  1   force =     0.00694106    0.01117254   -0.00422897
+     atom   14 type  1   force =     0.00633300   -0.02076631    0.01810605
+     atom   15 type  1   force =    -0.00047448    0.00929784   -0.02509745
+     atom   16 type  1   force =    -0.00504359   -0.01348957    0.02643828
+     The ionic contribution  to forces
+     atom    1 type  1   force =     0.02210080   -0.18304539   -0.07275241
+     atom    2 type  1   force =     0.17988120   -0.03496406    0.01252230
+     atom    3 type  1   force =    -0.00041772    0.13087163    0.02597722
+     atom    4 type  1   force =    -0.06677320   -0.04487772   -0.10755242
+     atom    5 type  1   force =     0.05551261    0.06060463    0.09371706
+     atom    6 type  1   force =    -0.05166739   -0.04853982   -0.17723866
+     atom    7 type  1   force =    -0.04273896   -0.10808854   -0.05222294
+     atom    8 type  1   force =     0.11546519    0.01526987    0.09707439
+     atom    9 type  1   force =    -0.05031763    0.21861036    0.12487049
+     atom   10 type  1   force =    -0.22160039    0.01587794   -0.03779788
+     atom   11 type  1   force =    -0.12634589   -0.00145552   -0.10796685
+     atom   12 type  1   force =     0.11613303    0.03899913    0.01486657
+     atom   13 type  1   force =     0.02624303    0.00762309   -0.02955447
+     atom   14 type  1   force =     0.02017815   -0.05481624    0.12767364
+     atom   15 type  1   force =     0.04156913    0.08946818   -0.00612806
+     atom   16 type  1   force =    -0.01722195   -0.10153756    0.09451203
+     The local contribution  to forces
+     atom    1 type  1   force =    -0.01896916    0.17410399    0.07616099
+     atom    2 type  1   force =    -0.16723201    0.02727094   -0.01524356
+     atom    3 type  1   force =    -0.00508030   -0.12109752   -0.02411810
+     atom    4 type  1   force =     0.06439102    0.04432492    0.10261468
+     atom    5 type  1   force =    -0.05804374   -0.05337456   -0.08609666
+     atom    6 type  1   force =     0.05075844    0.04593804    0.16626815
+     atom    7 type  1   force =     0.03817893    0.10783939    0.04834286
+     atom    8 type  1   force =    -0.10703310   -0.02070380   -0.09122265
+     atom    9 type  1   force =     0.04821066   -0.20247591   -0.11926123
+     atom   10 type  1   force =     0.20662720   -0.01399707    0.03688070
+     atom   11 type  1   force =     0.12199766   -0.00067874    0.10244411
+     atom   12 type  1   force =    -0.10736681   -0.04368201   -0.01658109
+     atom   13 type  1   force =    -0.02054028   -0.00246803    0.02232100
+     atom   14 type  1   force =    -0.02104572    0.04394923   -0.11926800
+     atom   15 type  1   force =    -0.04399518   -0.07960008   -0.00074414
+     atom   16 type  1   force =     0.01934571    0.09464385   -0.08250525
+     The core correction contribution to forces
+     atom    1 type  1   force =    -0.00077990    0.00194847    0.00025558
+     atom    2 type  1   force =    -0.00145687    0.00094284    0.00062846
+     atom    3 type  1   force =     0.00088115   -0.00161353   -0.00075055
+     atom    4 type  1   force =     0.00010204    0.00000063    0.00070896
+     atom    5 type  1   force =     0.00013760   -0.00142079   -0.00039676
+     atom    6 type  1   force =     0.00079255    0.00008513    0.00144894
+     atom    7 type  1   force =     0.00076191    0.00077036    0.00007660
+     atom    8 type  1   force =    -0.00151986    0.00034968   -0.00061782
+     atom    9 type  1   force =     0.00076279   -0.00210809   -0.00135946
+     atom   10 type  1   force =     0.00184424   -0.00017503    0.00036121
+     atom   11 type  1   force =     0.00061683   -0.00028048    0.00126286
+     atom   12 type  1   force =    -0.00120771    0.00041599   -0.00035674
+     atom   13 type  1   force =    -0.00083642   -0.00060156    0.00016166
+     atom   14 type  1   force =    -0.00024522    0.00159889   -0.00107544
+     atom   15 type  1   force =    -0.00002645   -0.00101840    0.00133013
+     atom   16 type  1   force =     0.00016606    0.00111316   -0.00167280
+     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 =     0.00000087    0.00000077    0.00000124
+     atom    2 type  1   force =    -0.00000077   -0.00000064   -0.00000003
+     atom    3 type  1   force =    -0.00000115   -0.00000046   -0.00000022
+     atom    4 type  1   force =     0.00000033    0.00000103    0.00000160
+     atom    5 type  1   force =    -0.00000166   -0.00000021   -0.00000046
+     atom    6 type  1   force =     0.00000011    0.00000133    0.00000071
+     atom    7 type  1   force =     0.00000019    0.00000164    0.00000123
+     atom    8 type  1   force =    -0.00000115   -0.00000023   -0.00000080
+     atom    9 type  1   force =     0.00000013   -0.00000125   -0.00000076
+     atom   10 type  1   force =     0.00000151    0.00000037    0.00000027
+     atom   11 type  1   force =     0.00000123   -0.00000015    0.00000086
+     atom   12 type  1   force =    -0.00000044   -0.00000142   -0.00000128
+     atom   13 type  1   force =     0.00000086    0.00000090   -0.00000017
+     atom   14 type  1   force =    -0.00000077   -0.00000100   -0.00000110
+     atom   15 type  1   force =    -0.00000046   -0.00000120   -0.00000169
+     atom   16 type  1   force =     0.00000120    0.00000049    0.00000056
+
+     Total force =     0.125013     Total SCF correction =     0.000007
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.41s CPU      0.48s WALL (       1 calls)
+     electrons    :     10.14s CPU     11.55s WALL (       1 calls)
+     forces       :      0.12s CPU      0.12s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.39s CPU      0.45s WALL (       1 calls)
+     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
+     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      9.10s CPU     10.30s WALL (      13 calls)
+     sum_band     :      0.95s CPU      1.14s WALL (      13 calls)
+     v_of_rho     :      0.07s CPU      0.08s WALL (      14 calls)
+     mix_rho      :      0.02s CPU      0.02s WALL (      13 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.18s CPU      0.20s WALL (     392 calls)
+     init_us_2:cp :      0.18s CPU      0.20s WALL (     392 calls)
+     cegterg      :      8.69s CPU      9.88s WALL (     182 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.75s CPU      0.76s WALL (     784 calls)
+     h_psi        :      6.91s CPU      8.10s WALL (     798 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     602 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.74s CPU      0.81s WALL (     798 calls)
+     vloc_psi     :      5.20s CPU      6.32s WALL (     798 calls)
+     add_vuspsi   :      0.91s CPU      0.92s WALL (     798 calls)
+
+     General routines
+     calbec       :      0.79s CPU      0.86s WALL (     854 calls)
+     fft          :      0.04s CPU      0.04s WALL (     150 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      13 calls)
+     fftw         :      5.58s CPU      6.79s WALL (   43204 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :     10.71s CPU     12.26s WALL
+
+ 
+   This run was terminated on:  13: 6: 4   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-17/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-17/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:42:14 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     8 processors
+
+     MPI processes distributed on     1 nodes
+     R & G space division:  proc/nbgrp/npool/nimage =       8
+     13850 MiB available memory on the printing compute node when the environment starts
+ 
+
+     Reading xml data from directory:
+
+     ./diamond.save/
+
+     IMPORTANT: XC functional enforced from input :
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
+     Any further DFT definition will be discarded
+     Please, verify this is what you really want
+
+ 
+     Parallelization info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Min         188     188     52                 4813     4813     719
+     Max         189     189     53                 4816     4816     723
+     Sum        1507    1507    421                38517    38517    5769
+ 
+     Using Slab Decomposition
+ 
+     Reading collected, re-writing distributed wavefunctions
+
+     NLCC is present
+
+     call write_vscg
+     done write_vscg
+
+ 
+     write_vscg   :      0.00s CPU      0.00s WALL (       1 calls)
+ 
+     PW2BGW       :      0.07s CPU      0.08s WALL
+
+ 
+   This run was terminated on:  11:42:14   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-18/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-18/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-18/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-18/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-18/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-18/reconstruction/aohamiltonian/site_positions.dat

@@ -0,0 +1,3 @@
+2.670502656586429269e-03 9.024048031725300234e-01 1.806488980078000850e+00 2.689783843047854894e+00 1.779298130691388424e+00 2.666063478828850641e+00 3.566653148837083176e+00 4.448766456740708364e+00 -4.946370988959784571e-04 8.955740968864991380e-01 1.786391685294251852e+00 2.669940028740060978e+00 1.777126127588305460e+00 2.669542535351205892e+00 3.561477767273946604e+00 4.443592556003352456e+00
+8.896307951485200524e-03 8.865771149329723100e-01 1.779871613254046414e+00 2.691045719734426633e+00 -2.817846084518993953e-03 8.817085917678140206e-01 1.785842146179841050e+00 2.685093222263319923e+00 1.790248193773419150e+00 2.676914520364393812e+00 3.591552999094670628e+00 4.452518591882135723e+00 1.795390164160729718e+00 2.666926442560443977e+00 3.573329315886210722e+00 4.474225049147483091e+00
+8.228398933776274234e-04 9.058434738212834958e-01 -4.455025210899698357e-03 8.865213991599132370e-01 1.770055493756955034e+00 2.667572022639712159e+00 1.799005003774353462e+00 2.673110109846372762e+00 1.772272778648022573e+00 2.680174510919513864e+00 1.777122599019165694e+00 2.669695227099698531e+00 3.581205040183280008e+00 4.463464152703903842e+00 3.569029227921642455e+00 4.476708773864237934e+00

1_data_prepare/data/disp-18/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-18/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,  6.67it/s]
+ 20%|████████                                | 238/1184 [00:31<01:59,  7.88it/s]
+ 30%|████████████                            | 357/1184 [00:46<01:44,  7.89it/s]
+ 40%|████████████████                        | 476/1184 [01:01<01:29,  7.92it/s]
+ 50%|████████████████████                    | 595/1184 [01:17<01:16,  7.70it/s]
+ 60%|████████████████████████                | 714/1184 [01:32<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,  7.64it/s]
+100%|████████████████████████████████████████| 1184/1184 [02:35<00:00,  7.63it/s]
+Done, elapsed time: 155.3s.
+
+Writing Hamiltonian matrices to disk
+
+Job done, total wall time = 0:02:38
+

1_data_prepare/data/disp-18/scf/diamond.save/data-file-schema.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 6:17">This run was terminated on:  13: 6:17   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">5.046518630800081E-03   1.681158553120202E-02   1.554942041287334E-03</atom>
+        <atom name="C" index="2">1.705297929774318E+00   1.675387933846614E+00   1.711796075526511E+00</atom>
+        <atom name="C" index="3">1.015442249119059E+01   1.010412295778678E+01   1.347288737294002E+01</atom>
+        <atom name="C" index="4">5.082954792532230E+00   5.085339393870427E+00   1.675282646294819E+00</atom>
+        <atom name="C" index="5">3.362386157578136E+00  -5.324957355567391E-03   3.344920105120821E+00</atom>
+        <atom name="C" index="6">5.038129800628428E+00   1.666187758442609E+00   5.040980535274998E+00</atom>
+        <atom name="C" index="7">6.739997625846056E+00   3.374752554593796E+00   3.399626750439078E+00</atom>
+        <atom name="C" index="8">8.406950186942771E+00   5.074090803904173E+00   5.051446003339027E+00</atom>
+        <atom name="C" index="9">-9.347286470234111E-04   3.383078777829089E+00   3.349110166300864E+00</atom>
+        <atom name="C" index="10">1.692389765669347E+00   5.058635297276275E+00   5.064795786587931E+00</atom>
+        <atom name="C" index="11">3.375791033013724E+00   6.787051523328287E+00   3.358274998546449E+00</atom>
+        <atom name="C" index="12">5.045455418261460E+00   8.414040694735300E+00   5.044992810206795E+00</atom>
+        <atom name="C" index="13">3.358281666575729E+00   3.392795693591965E+00   6.767496715057160E+00</atom>
+        <atom name="C" index="14">5.044704264620954E+00   5.039760565734932E+00   8.434724806947422E+00</atom>
+        <atom name="C" index="15">6.730217572111433E+00   6.752613753118073E+00   6.744487764561665E+00</atom>
+        <atom name="C" index="16">8.397172931563308E+00   8.455059954060157E+00   8.459753513538919E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>12</n_scf_steps>
+        <scf_error>1.442885794964339E-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">5.046518630800081E-03   1.681158553120202E-02   1.554942041287334E-03</atom>
+        <atom name="C" index="2">1.705297929774318E+00   1.675387933846614E+00   1.711796075526511E+00</atom>
+        <atom name="C" index="3">1.015442249119059E+01   1.010412295778678E+01   1.347288737294002E+01</atom>
+        <atom name="C" index="4">5.082954792532230E+00   5.085339393870427E+00   1.675282646294819E+00</atom>
+        <atom name="C" index="5">3.362386157578136E+00  -5.324957355567391E-03   3.344920105120821E+00</atom>
+        <atom name="C" index="6">5.038129800628428E+00   1.666187758442609E+00   5.040980535274998E+00</atom>
+        <atom name="C" index="7">6.739997625846056E+00   3.374752554593796E+00   3.399626750439078E+00</atom>
+        <atom name="C" index="8">8.406950186942771E+00   5.074090803904173E+00   5.051446003339027E+00</atom>
+        <atom name="C" index="9">-9.347286470234111E-04   3.383078777829089E+00   3.349110166300864E+00</atom>
+        <atom name="C" index="10">1.692389765669347E+00   5.058635297276275E+00   5.064795786587931E+00</atom>
+        <atom name="C" index="11">3.375791033013724E+00   6.787051523328287E+00   3.358274998546449E+00</atom>
+        <atom name="C" index="12">5.045455418261460E+00   8.414040694735300E+00   5.044992810206795E+00</atom>
+        <atom name="C" index="13">3.358281666575729E+00   3.392795693591965E+00   6.767496715057160E+00</atom>
+        <atom name="C" index="14">5.044704264620954E+00   5.039760565734932E+00   8.434724806947422E+00</atom>
+        <atom name="C" index="15">6.730217572111433E+00   6.752613753118073E+00   6.744487764561665E+00</atom>
+        <atom name="C" index="16">8.397172931563308E+00   8.455059954060157E+00   8.459753513538919E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.626902895472412E+01</etot>
+      <eband>1.029840413936061E+01</eband>
+      <ehart>7.732876104244223E+00</ehart>
+      <vtxc>-3.815479499964428E+01</vtxc>
+      <etxc>-3.471213704830983E+01</etxc>
+      <ewald>-1.022772184108598E+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>4.956814717751229E-01</fermi_energy>
+      <highestOccupiedLevel>4.956814717751229E-01</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="7.407407407407407E-002">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
+        <npw>4909</npw>
+        <eigenvalues size="32">
+  -2.989710780335851E-01  -8.952257531898114E-02  -8.743230403695076E-02
+  -8.636697162668636E-02  -8.424835875962880E-02
+  -3.219853283316576E-03  -2.325189848402623E-03  -1.432774726838945E-03
+   1.265708911248283E-03   1.742576910830427E-02
+   1.952863599794658E-02   2.160821958848268E-02   2.265700237510422E-02
+   2.411250702363776E-02   2.430546685916047E-02
+   2.569297515346559E-01   2.581557891598710E-01   2.584198348628560E-01
+   2.590598430421540E-01   2.605819924159727E-01
+   2.607689049193612E-01   3.812037379030463E-01   3.847532148442331E-01
+   3.865353692191543E-01   3.871544541257484E-01
+   3.895721145684337E-01   3.902874516887099E-01   3.916690858989030E-01
+   3.925416525773346E-01   4.885385961951791E-01
+   4.899639587157607E-01   4.956814717751229E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708189283473622E-01  -1.882716316491453E-01  -8.899329606503573E-02
+  -8.811670046518288E-02  -8.585328323302330E-02
+  -5.764631322502656E-02  -5.616474497606076E-02  -5.414747599891109E-02
+   4.664269550799829E-02   4.838123907990810E-02
+   4.989767014288275E-02   1.119664853473292E-01   1.137785037065164E-01
+   1.160426850554194E-01   1.476226384563308E-01
+   2.098034787031641E-01   2.114494518452344E-01   2.127771419495771E-01
+   2.815126340058197E-01   2.826206066461166E-01
+   2.829319523116168E-01   3.075681483349536E-01   3.093851392535362E-01
+   3.116523197756684E-01   3.423803778937070E-01
+   3.438775156966165E-01   3.443371456249441E-01   3.554841193735029E-01
+   4.044415478031584E-01   4.057811484915693E-01
+   4.522927591520264E-01   4.534894795694992E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614688110706778E-01  -1.516650004421721E-01  -1.303968904981105E-01
+  -1.268745158504529E-01  -1.256938039208919E-01
+  -1.235782363460915E-01   3.889721238825630E-02   4.039163435538419E-02
+   4.161140399973218E-02   4.382202339381222E-02
+   9.942050104729711E-02   1.027791386272590E-01   1.049027830116566E-01
+   1.063984141727376E-01   2.018592764728861E-01
+   2.030711563083960E-01   2.042288358524598E-01   2.054522061818732E-01
+   2.268951685849655E-01   2.779637690822307E-01
+   2.817228827266601E-01   2.838154524174528E-01   2.849748087087898E-01
+   2.952184165983603E-01   2.966615009670602E-01
+   3.790509437046351E-01   3.812643052106079E-01   3.828126397970907E-01
+   3.851413450150341E-01   3.962695784591693E-01
+   3.977791924430842E-01   4.099402449899535E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.387778780781446E-17  -2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245610435328071E-01  -1.976440182745183E-01  -1.962002549352065E-01
+  -1.181290639319226E-01  -1.153006957609021E-01
+  -2.761866525138991E-02  -2.090422517275124E-02  -2.028472517877652E-02
+   5.876344639286735E-02   5.972553413884034E-02
+   8.911022758151765E-02   1.462400016271018E-01   1.681143968249725E-01
+   1.722074411903950E-01   2.029531714815395E-01
+   2.043155319865422E-01   2.211059256730624E-01   2.218906181178952E-01
+   2.258660876832042E-01   2.272293199560199E-01
+   2.718809394353865E-01   2.724730614717772E-01   2.831135010396066E-01
+   3.124359038079199E-01   3.136372775788039E-01
+   3.181120342655286E-01   3.188111370256923E-01   3.482047410079698E-01
+   3.500937517347700E-01   3.642017368489233E-01
+   3.680466483590368E-01   4.393180565567932E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01  -1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708389462615106E-01  -1.881815934612086E-01  -8.942880101739523E-02
+  -8.730418020661776E-02  -8.681937895628607E-02
+  -5.780850532556470E-02  -5.589199336416482E-02  -5.482277946176861E-02
+   4.807981565768353E-02   4.880283075747044E-02
+   5.093221627274959E-02   1.138164058342095E-01   1.153536457838068E-01
+   1.169379366304102E-01   1.457517433593376E-01
+   2.072395116628027E-01   2.088014040225649E-01   2.099293170941658E-01
+   2.821770220471625E-01   2.840022466613299E-01
+   2.849133991600800E-01   3.044144182373443E-01   3.071818092944460E-01
+   3.081260073810619E-01   3.436464336708370E-01
+   3.456115800474960E-01   3.468158822601008E-01   3.537701535809684E-01
+   4.040123164657262E-01   4.084048056163445E-01
+   4.524939313645994E-01   4.569972988390261E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01   1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708371405821016E-01  -1.881909563760972E-01  -8.993750687661614E-02
+  -8.734731251074859E-02  -8.609190094114122E-02
+  -5.826401869668379E-02  -5.559595629675966E-02  -5.453654455585509E-02
+   4.732680732246791E-02   4.861957758678428E-02
+   5.113613951094946E-02   1.128486241691299E-01   1.152799296653522E-01
+   1.168840083702619E-01   1.462001715268619E-01
+   2.077573229320335E-01   2.097702879497478E-01   2.104227850259545E-01
+   2.816368433742373E-01   2.835065772807630E-01
+   2.850152513061607E-01   3.047184344108735E-01   3.078025328825166E-01
+   3.091556498741942E-01   3.431187415100092E-01
+   3.455033641329081E-01   3.470791295527739E-01   3.536131509207046E-01
+   4.033060202535291E-01   4.084272517906419E-01
+   4.516830944445943E-01   4.568489152334855E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01  -1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708253517623678E-01  -1.882248434132932E-01  -9.017350774450805E-02
+  -8.763642701947776E-02  -8.568303173749536E-02
+  -5.867188267303630E-02  -5.531273582670913E-02  -5.438101590916005E-02
+   4.727841163730434E-02   4.894308340676728E-02
+   5.138925939959400E-02   1.127318140534117E-01   1.161978113410685E-01
+   1.167671134633771E-01   1.459263791745683E-01
+   2.064818611576738E-01   2.093083293331256E-01   2.105564188465572E-01
+   2.825854139099142E-01   2.833841558758294E-01
+   2.848838958229175E-01   3.031173920322348E-01   3.067816816380603E-01
+   3.101320199920840E-01   3.445335705060166E-01
+   3.449695938028028E-01   3.473054140466983E-01   3.534175563486496E-01
+   4.038495877699178E-01   4.084224386559908E-01
+   4.519860402657125E-01   4.569342146407046E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614725865207572E-01  -1.516827536209088E-01  -1.285527361553994E-01
+  -1.283383815809810E-01  -1.264164195672441E-01
+  -1.232278532953413E-01   3.914688140252456E-02   4.056185921132867E-02
+   4.161882941083864E-02   4.321639275797545E-02
+   1.009437819448581E-01   1.016747739535363E-01   1.043170558040189E-01
+   1.067672983516776E-01   2.024132129599435E-01
+   2.031910225292322E-01   2.041165584510290E-01   2.050233856869321E-01
+   2.269102922961769E-01   2.791646262487465E-01
+   2.807223508447731E-01   2.832581175106494E-01   2.853292870407982E-01
+   2.947820585419899E-01   2.970691787197518E-01
+   3.778625239476431E-01   3.809553186476491E-01   3.833253596859363E-01
+   3.850820851721060E-01   3.965048177188901E-01
+   3.984856716024880E-01   4.098344439181546E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   0.000000000000000E+00   2.357022607910317E-01
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614828104180109E-01  -1.515791938538036E-01  -1.288855888275774E-01
+  -1.271307635005882E-01  -1.268570257767417E-01
+  -1.237837042419681E-01   3.840523680581702E-02   4.027101665790672E-02
+   4.263338382700479E-02   4.324922471108627E-02
+   1.010850201716758E-01   1.026287495836757E-01   1.042954488307619E-01
+   1.057022143737407E-01   2.023685292475158E-01
+   2.029568144171341E-01   2.044545723002644E-01   2.050778011179262E-01
+   2.267909491618349E-01   2.793923020782756E-01
+   2.815193774610852E-01   2.834080860949069E-01   2.843150293303194E-01
+   2.951920982975758E-01   2.964044386196154E-01
+   3.770895342817129E-01   3.821989838304424E-01   3.837297406254106E-01
+   3.844559479390527E-01   3.968042834939222E-01
+   3.978118942175614E-01   4.101035260832213E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246955908552533E-01  -1.975414375425806E-01  -1.960514218602719E-01
+  -1.177615165855556E-01  -1.160307706816010E-01
+  -2.623233779571989E-02  -2.213303796136072E-02  -2.076688897577219E-02
+   5.909856481503134E-02   6.199338706773788E-02
+   8.776986044906435E-02   1.457243837280602E-01   1.707800555270546E-01
+   1.730646320588879E-01   2.012162887357084E-01
+   2.028437876972435E-01   2.213523460452113E-01   2.222225718944044E-01
+   2.246200621064282E-01   2.262481232713181E-01
+   2.716451922892591E-01   2.747793955305104E-01   2.806825701724694E-01
+   3.113449997524347E-01   3.139855975595243E-01
+   3.158019501794648E-01   3.196762217301888E-01   3.498676386035773E-01
+   3.519487368786162E-01   3.642297546841275E-01
+   3.655773018138848E-01   4.424701641984148E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246278243190914E-01  -1.980098477698370E-01  -1.956896817325617E-01
+  -1.176781593851542E-01  -1.160482575059704E-01
+  -2.685043151710926E-02  -2.243278604697864E-02  -2.000027950525642E-02
+   5.956716917663501E-02   6.208254445896757E-02
+   8.754487807637554E-02   1.456463058313698E-01   1.714035687858771E-01
+   1.732953036109797E-01   2.000223240314116E-01
+   2.032874819426504E-01   2.206384299097324E-01   2.223035649197007E-01
+   2.242302745417643E-01   2.266975505617448E-01
+   2.722217785626408E-01   2.746038204281845E-01   2.806256366277545E-01
+   3.100052612239879E-01   3.132936167584515E-01
+   3.167163299224238E-01   3.199106172561978E-01   3.503531118536560E-01
+   3.523425085962165E-01   3.635434661951452E-01
+   3.657267855385956E-01   4.430538661240491E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246185315889800E-01  -1.980757578571858E-01  -1.956472776326812E-01
+  -1.176223912686772E-01  -1.158910090734976E-01
+  -2.718049978510628E-02  -2.120262879673929E-02  -2.032430643996627E-02
+   5.882814030614820E-02   5.902056300243450E-02
+   8.944862943032902E-02   1.463400239939550E-01   1.682912796126242E-01
+   1.712652578730711E-01   2.040865307214855E-01
+   2.044525381915171E-01   2.208608484500179E-01   2.223519743510065E-01
+   2.254818067657187E-01   2.273412206778496E-01
+   2.720034929117828E-01   2.722269662595458E-01   2.835211536507247E-01
+   3.128539941047688E-01   3.149388625925668E-01
+   3.172412754801192E-01   3.180595188214392E-01   3.465427185984559E-01
+   3.512217094426098E-01   3.646973398362885E-01
+   3.677757577658914E-01   4.387925934406202E-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">
+  -2.246192914710662E-01  -1.986555846897626E-01  -1.950265104051676E-01
+  -1.174280588591810E-01  -1.161666902913578E-01
+  -2.702084430404522E-02  -2.142054100768013E-02  -2.046170140554223E-02
+   5.899928027726473E-02   5.966746772349460E-02
+   8.909932068186698E-02   1.462972367219368E-01   1.695012288654310E-01
+   1.710117748714462E-01   2.032466844811211E-01
+   2.042532076426481E-01   2.213293938431781E-01   2.221679330739116E-01
+   2.242682048286662E-01   2.277835387956372E-01
+   2.720258338683589E-01   2.728357463273957E-01   2.828078639881361E-01
+   3.129164907455380E-01   3.149641038301884E-01
+   3.166869643066904E-01   3.177930145352686E-01   3.459875421748279E-01
+   3.530991353544930E-01   3.636136616738320E-01
+   3.679265407194690E-01   4.397741076820820E-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">
+  -2.246190827355403E-01  -1.987022615408930E-01  -1.949670548477657E-01
+  -1.181700984807181E-01  -1.155315768942734E-01
+  -2.690688325539167E-02  -2.355167263021617E-02  -1.870944828672701E-02
+   5.863443913684707E-02   6.223574483926773E-02
+   8.794389741566751E-02   1.458076605207559E-01   1.705229546874470E-01
+   1.730019215101101E-01   1.995702662769779E-01
+   2.048593627915402E-01   2.202488509853907E-01   2.220117339630594E-01
+   2.244348470697304E-01   2.278465023169989E-01
+   2.713270408236320E-01   2.747610432447676E-01   2.812670350468618E-01
+   3.103294984932202E-01   3.136274592786779E-01
+   3.172182111566327E-01   3.193712633357161E-01   3.487113206362640E-01
+   3.526555724328196E-01   3.638283569364438E-01
+   3.664405561392870E-01   4.421400610427298E-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">
+   2.675913558459434E-03  -3.974518917733335E-03  -2.677318438535201E-03
+  -4.475170038752286E-03   1.196186902970149E-02  -1.934665968340534E-02
+  -1.596835186237423E-02   9.370088828920700E-03   5.100372473601682E-03
+  -9.129805269884689E-03  -7.365653568734934E-03   3.818172709907796E-03
+   6.335245216137863E-04  -1.169103191244932E-03   1.519147684897401E-02
+   2.644192588563409E-03   1.129406413510463E-02   1.165944659884240E-02
+  -7.892808555911341E-03   6.036698927209049E-03  -6.746658863320648E-03
+   1.080348614402454E-02  -8.217925162795188E-03   9.165842923718335E-03
+   5.980108951676348E-03  -6.554020389587495E-03   1.370134527311727E-02
+  -2.117849934639933E-03   6.869417397632416E-03  -5.928769889955359E-03
+  -4.775320095233320E-03  -1.894276612039706E-02   3.807161278265968E-03
+   8.797844285171016E-03   1.147592387929130E-02   2.044094887517875E-03
+  -1.189471136638368E-03  -1.163937669319322E-02  -1.197873024809745E-02
+   5.015547461990917E-03   8.633988986307149E-03  -7.441362588335766E-03
+   1.148068205307474E-03  -2.873314250247695E-03   1.150154527304599E-03
+   7.850091176627244E-03  -4.905372890232868E-03  -1.151856780960017E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.004235200000000E+01</cpu>
+      <wall>1.133724904060364E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.900340000000000E-01</cpu>
+      <wall>4.724709987640381E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.251800000000000E-02</cpu>
+      <wall>1.489281654357910E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.142999999999998E-03</cpu>
+      <wall>1.219987869262695E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.922999999999996E-03</cpu>
+      <wall>3.925085067749023E-03</wall>
+    </partial>
+    <partial label="fft" calls="140">
+      <cpu>3.571200000001085E-02</cpu>
+      <wall>4.421043395996094E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="40928">
+      <cpu>2.472027999999997E+00</cpu>
+      <wall>3.056274652481079E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>8.691999999999998E-03</cpu>
+      <wall>9.685993194580078E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="13">
+      <cpu>5.968099999999943E-02</cpu>
+      <wall>7.046294212341309E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="14">
+      <cpu>6.232900000000008E-02</cpu>
+      <wall>7.220220565795898E-02</wall>
+    </partial>
+    <partial label="v_h" calls="13">
+      <cpu>3.417999999999921E-03</cpu>
+      <wall>4.319190979003906E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.629530000000000E-01</cpu>
+      <wall>4.411098957061768E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="364">
+      <cpu>1.561830000000093E-01</cpu>
+      <wall>1.687932014465332E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="364">
+      <cpu>1.538219999999875E-01</cpu>
+      <wall>1.668357849121094E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>4.193999999999976E-03</cpu>
+      <wall>6.108283996582031E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>4.143999999999926E-03</cpu>
+      <wall>6.040334701538086E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.426310000000000E-01</cpu>
+      <wall>4.121057987213135E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.425609999999999E-01</cpu>
+      <wall>4.120388031005859E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.423710000000000E-01</cpu>
+      <wall>4.118051528930664E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.823480000000000E-01</cpu>
+      <wall>3.507068157196045E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="738">
+      <cpu>6.394477999999981E+00</cpu>
+      <wall>7.472429513931274E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="738">
+      <cpu>6.390587999999989E+00</cpu>
+      <wall>7.468726158142090E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="738">
+      <cpu>6.350912999999987E+00</cpu>
+      <wall>7.425689220428467E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="738">
+      <cpu>4.772125000000000E+00</cpu>
+      <wall>5.772060632705688E+00</wall>
+    </partial>
+    <partial label="fftw" calls="40776">
+      <cpu>5.117375000000115E+00</cpu>
+      <wall>6.179681777954102E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="738">
+      <cpu>7.334049999999941E-01</cpu>
+      <wall>7.928507328033447E-01</wall>
+    </partial>
+    <partial label="calbec" calls="794">
+      <cpu>7.912320000000044E-01</cpu>
+      <wall>8.526830673217773E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="738">
+      <cpu>8.363510000000076E-01</cpu>
+      <wall>8.525018692016602E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.086000000000011E-02</cpu>
+      <wall>3.090190887451172E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.997300000000007E-02</cpu>
+      <wall>2.007198333740234E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="724">
+      <cpu>6.940430000000095E-01</cpu>
+      <wall>6.985099315643311E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>8.891000000000038E-03</cpu>
+      <wall>9.834766387939453E-03</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>9.509205999999999E+00</cpu>
+      <wall>1.071132087707520E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="12">
+      <cpu>8.568366999999999E+00</cpu>
+      <wall>9.611220121383667E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="168">
+      <cpu>8.173666000000006E+00</cpu>
+      <wall>9.206951618194580E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="168">
+      <cpu>1.408420000000081E-01</cpu>
+      <wall>1.442744731903076E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="556">
+      <cpu>1.584090000000149E-01</cpu>
+      <wall>1.620073318481445E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="556">
+      <cpu>1.917200000000285E-02</cpu>
+      <wall>1.974177360534668E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="556">
+      <cpu>4.988359999999954E-01</cpu>
+      <wall>5.064876079559326E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="710">
+      <cpu>6.788339999999771E-01</cpu>
+      <wall>6.821346282958984E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="450">
+      <cpu>3.741039999999973E-01</cpu>
+      <wall>3.766989707946777E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="12">
+      <cpu>8.645569999999996E-01</cpu>
+      <wall>1.009221315383911E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="12">
+      <cpu>8.000000000230045E-05</cpu>
+      <wall>7.939338684082031E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="12">
+      <cpu>8.589679999999991E-01</cpu>
+      <wall>1.002154111862183E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="168">
+      <cpu>1.214500000000029E-02</cpu>
+      <wall>1.377105712890625E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="168">
+      <cpu>6.541600000000969E-02</cpu>
+      <wall>7.105636596679688E-02</wall>
+    </partial>
+    <partial label="ffts" calls="12">
+      <cpu>2.407999999999078E-03</cpu>
+      <wall>3.057956695556641E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="12">
+      <cpu>1.979000000002173E-03</cpu>
+      <wall>2.686500549316406E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="12">
+      <cpu>1.569800000000043E-02</cpu>
+      <wall>1.785898208618164E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.197940000000006E-01</cpu>
+      <wall>1.218268871307373E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.197869999999988E-01</cpu>
+      <wall>1.218199729919434E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.024639999999994E-01</cpu>
+      <wall>1.045019626617432E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.677000000000817E-03</cpu>
+      <wall>1.677036285400391E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>1.015300000000074E-02</cpu>
+      <wall>1.015305519104004E-02</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.410000000000025E-03</cpu>
+      <wall>4.409074783325195E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 6:17"></closed>
+</qes:espresso>

1_data_prepare/data/disp-18/scf/diamond.xml

@@ -0,0 +1,1371 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
+<!-- All quantities are in Hartree atomic units unless otherwise specified -->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
+    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
+    <created DATE=" 3Mar2026" TIME="13: 6:17">This run was terminated on:  13: 6:17   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">5.046518630800081E-03   1.681158553120202E-02   1.554942041287334E-03</atom>
+        <atom name="C" index="2">1.705297929774318E+00   1.675387933846614E+00   1.711796075526511E+00</atom>
+        <atom name="C" index="3">1.015442249119059E+01   1.010412295778678E+01   1.347288737294002E+01</atom>
+        <atom name="C" index="4">5.082954792532230E+00   5.085339393870427E+00   1.675282646294819E+00</atom>
+        <atom name="C" index="5">3.362386157578136E+00  -5.324957355567391E-03   3.344920105120821E+00</atom>
+        <atom name="C" index="6">5.038129800628428E+00   1.666187758442609E+00   5.040980535274998E+00</atom>
+        <atom name="C" index="7">6.739997625846056E+00   3.374752554593796E+00   3.399626750439078E+00</atom>
+        <atom name="C" index="8">8.406950186942771E+00   5.074090803904173E+00   5.051446003339027E+00</atom>
+        <atom name="C" index="9">-9.347286470234111E-04   3.383078777829089E+00   3.349110166300864E+00</atom>
+        <atom name="C" index="10">1.692389765669347E+00   5.058635297276275E+00   5.064795786587931E+00</atom>
+        <atom name="C" index="11">3.375791033013724E+00   6.787051523328287E+00   3.358274998546449E+00</atom>
+        <atom name="C" index="12">5.045455418261460E+00   8.414040694735300E+00   5.044992810206795E+00</atom>
+        <atom name="C" index="13">3.358281666575729E+00   3.392795693591965E+00   6.767496715057160E+00</atom>
+        <atom name="C" index="14">5.044704264620954E+00   5.039760565734932E+00   8.434724806947422E+00</atom>
+        <atom name="C" index="15">6.730217572111433E+00   6.752613753118073E+00   6.744487764561665E+00</atom>
+        <atom name="C" index="16">8.397172931563308E+00   8.455059954060157E+00   8.459753513538919E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000E+00</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000E-01</mixing_beta>
+      <conv_thr>5.000000000000000E-11</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <exx_nstep>100</exx_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_gs_nblock>16</diago_gs_nblock>
+      <diago_rmm_conv>false</diago_rmm_conv>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000E+02</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000E+00</pressure>
+      <wmass>1.921760000000000E+02</wmass>
+      <cell_do_free>all</cell_do_free>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>12</n_scf_steps>
+        <scf_error>1.442885794964339E-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">5.046518630800081E-03   1.681158553120202E-02   1.554942041287334E-03</atom>
+        <atom name="C" index="2">1.705297929774318E+00   1.675387933846614E+00   1.711796075526511E+00</atom>
+        <atom name="C" index="3">1.015442249119059E+01   1.010412295778678E+01   1.347288737294002E+01</atom>
+        <atom name="C" index="4">5.082954792532230E+00   5.085339393870427E+00   1.675282646294819E+00</atom>
+        <atom name="C" index="5">3.362386157578136E+00  -5.324957355567391E-03   3.344920105120821E+00</atom>
+        <atom name="C" index="6">5.038129800628428E+00   1.666187758442609E+00   5.040980535274998E+00</atom>
+        <atom name="C" index="7">6.739997625846056E+00   3.374752554593796E+00   3.399626750439078E+00</atom>
+        <atom name="C" index="8">8.406950186942771E+00   5.074090803904173E+00   5.051446003339027E+00</atom>
+        <atom name="C" index="9">-9.347286470234111E-04   3.383078777829089E+00   3.349110166300864E+00</atom>
+        <atom name="C" index="10">1.692389765669347E+00   5.058635297276275E+00   5.064795786587931E+00</atom>
+        <atom name="C" index="11">3.375791033013724E+00   6.787051523328287E+00   3.358274998546449E+00</atom>
+        <atom name="C" index="12">5.045455418261460E+00   8.414040694735300E+00   5.044992810206795E+00</atom>
+        <atom name="C" index="13">3.358281666575729E+00   3.392795693591965E+00   6.767496715057160E+00</atom>
+        <atom name="C" index="14">5.044704264620954E+00   5.039760565734932E+00   8.434724806947422E+00</atom>
+        <atom name="C" index="15">6.730217572111433E+00   6.752613753118073E+00   6.744487764561665E+00</atom>
+        <atom name="C" index="16">8.397172931563308E+00   8.455059954060157E+00   8.459753513538919E+00</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000E+00   6.740653075229095E+00   6.740653075229095E+00</a1>
+        <a2>6.740653075229095E+00   0.000000000000000E+00   6.740653075229095E+00</a2>
+        <a3>6.740653075229095E+00   6.740653075229095E+00   0.000000000000000E+00</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
+      <nsym>1</nsym>
+      <nrot>48</nrot>
+      <space_group>0</space_group>
+      <symmetry>
+        <info name="identity">crystal_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+        <fractional_translation>
+   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </fractional_translation>
+        <equivalent_atoms size="16" nat="16">
+           1           2           3           4           5           6
+           7           8
+           9          10          11          12          13          14
+          15          16
+        </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inversion">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+        </rotation>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
+        <rotation rank="2" dims="           3           3">
+   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
+        </rotation>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>3.000000000000000E+01</ecutwfc>
+      <ecutrho>1.200000000000000E+02</ecutrho>
+      <fft_grid nr1="48" nr2="48" nr3="48"></fft_grid>
+      <fft_smooth nr1="48" nr2="48" nr3="48"></fft_smooth>
+      <fft_box nr1="48" nr2="48" nr3="48"></fft_box>
+      <ngm>38517</ngm>
+      <ngms>38517</ngms>
+      <npwx>4909</npwx>
+      <reciprocal_lattice>
+        <b1>
+  -3.535533911865475E-01   3.535533911865475E-01   3.535533911865475E-01
+        </b1>
+        <b2>3.535533911865475E-01  -3.535533911865475E-01   3.535533911865475E-01</b2>
+        <b3>3.535533911865475E-01   3.535533911865475E-01  -3.535533911865475E-01</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <absolute>0.000000000000000E+00</absolute>
+    </magnetization>
+    <total_energy>
+      <etot>-9.626902895472412E+01</etot>
+      <eband>1.029840413936061E+01</eband>
+      <ehart>7.732876104244223E+00</ehart>
+      <vtxc>-3.815479499964428E+01</vtxc>
+      <etxc>-3.471213704830983E+01</etxc>
+      <ewald>-1.022772184108598E+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>4.956814717751229E-01</fermi_energy>
+      <highestOccupiedLevel>4.956814717751229E-01</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>14</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="7.407407407407407E-002">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
+        <npw>4909</npw>
+        <eigenvalues size="32">
+  -2.989710780335851E-01  -8.952257531898114E-02  -8.743230403695076E-02
+  -8.636697162668636E-02  -8.424835875962880E-02
+  -3.219853283316576E-03  -2.325189848402623E-03  -1.432774726838945E-03
+   1.265708911248283E-03   1.742576910830427E-02
+   1.952863599794658E-02   2.160821958848268E-02   2.265700237510422E-02
+   2.411250702363776E-02   2.430546685916047E-02
+   2.569297515346559E-01   2.581557891598710E-01   2.584198348628560E-01
+   2.590598430421540E-01   2.605819924159727E-01
+   2.607689049193612E-01   3.812037379030463E-01   3.847532148442331E-01
+   3.865353692191543E-01   3.871544541257484E-01
+   3.895721145684337E-01   3.902874516887099E-01   3.916690858989030E-01
+   3.925416525773346E-01   4.885385961951791E-01
+   4.899639587157607E-01   4.956814717751229E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01   1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708189283473622E-01  -1.882716316491453E-01  -8.899329606503573E-02
+  -8.811670046518288E-02  -8.585328323302330E-02
+  -5.764631322502656E-02  -5.616474497606076E-02  -5.414747599891109E-02
+   4.664269550799829E-02   4.838123907990810E-02
+   4.989767014288275E-02   1.119664853473292E-01   1.137785037065164E-01
+   1.160426850554194E-01   1.476226384563308E-01
+   2.098034787031641E-01   2.114494518452344E-01   2.127771419495771E-01
+   2.815126340058197E-01   2.826206066461166E-01
+   2.829319523116168E-01   3.075681483349536E-01   3.093851392535362E-01
+   3.116523197756684E-01   3.423803778937070E-01
+   3.438775156966165E-01   3.443371456249441E-01   3.554841193735029E-01
+   4.044415478031584E-01   4.057811484915693E-01
+   4.522927591520264E-01   4.534894795694992E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614688110706778E-01  -1.516650004421721E-01  -1.303968904981105E-01
+  -1.268745158504529E-01  -1.256938039208919E-01
+  -1.235782363460915E-01   3.889721238825630E-02   4.039163435538419E-02
+   4.161140399973218E-02   4.382202339381222E-02
+   9.942050104729711E-02   1.027791386272590E-01   1.049027830116566E-01
+   1.063984141727376E-01   2.018592764728861E-01
+   2.030711563083960E-01   2.042288358524598E-01   2.054522061818732E-01
+   2.268951685849655E-01   2.779637690822307E-01
+   2.817228827266601E-01   2.838154524174528E-01   2.849748087087898E-01
+   2.952184165983603E-01   2.966615009670602E-01
+   3.790509437046351E-01   3.812643052106079E-01   3.828126397970907E-01
+   3.851413450150341E-01   3.962695784591693E-01
+   3.977791924430842E-01   4.099402449899535E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.387778780781446E-17  -2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.245610435328071E-01  -1.976440182745183E-01  -1.962002549352065E-01
+  -1.181290639319226E-01  -1.153006957609021E-01
+  -2.761866525138991E-02  -2.090422517275124E-02  -2.028472517877652E-02
+   5.876344639286735E-02   5.972553413884034E-02
+   8.911022758151765E-02   1.462400016271018E-01   1.681143968249725E-01
+   1.722074411903950E-01   2.029531714815395E-01
+   2.043155319865422E-01   2.211059256730624E-01   2.218906181178952E-01
+   2.258660876832042E-01   2.272293199560199E-01
+   2.718809394353865E-01   2.724730614717772E-01   2.831135010396066E-01
+   3.124359038079199E-01   3.136372775788039E-01
+   3.181120342655286E-01   3.188111370256923E-01   3.482047410079698E-01
+   3.500937517347700E-01   3.642017368489233E-01
+   3.680466483590368E-01   4.393180565567932E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01  -1.178511303955158E-01  -1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708389462615106E-01  -1.881815934612086E-01  -8.942880101739523E-02
+  -8.730418020661776E-02  -8.681937895628607E-02
+  -5.780850532556470E-02  -5.589199336416482E-02  -5.482277946176861E-02
+   4.807981565768353E-02   4.880283075747044E-02
+   5.093221627274959E-02   1.138164058342095E-01   1.153536457838068E-01
+   1.169379366304102E-01   1.457517433593376E-01
+   2.072395116628027E-01   2.088014040225649E-01   2.099293170941658E-01
+   2.821770220471625E-01   2.840022466613299E-01
+   2.849133991600800E-01   3.044144182373443E-01   3.071818092944460E-01
+   3.081260073810619E-01   3.436464336708370E-01
+   3.456115800474960E-01   3.468158822601008E-01   3.537701535809684E-01
+   4.040123164657262E-01   4.084048056163445E-01
+   4.524939313645994E-01   4.569972988390261E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -1.178511303955158E-01   1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708371405821016E-01  -1.881909563760972E-01  -8.993750687661614E-02
+  -8.734731251074859E-02  -8.609190094114122E-02
+  -5.826401869668379E-02  -5.559595629675966E-02  -5.453654455585509E-02
+   4.732680732246791E-02   4.861957758678428E-02
+   5.113613951094946E-02   1.128486241691299E-01   1.152799296653522E-01
+   1.168840083702619E-01   1.462001715268619E-01
+   2.077573229320335E-01   2.097702879497478E-01   2.104227850259545E-01
+   2.816368433742373E-01   2.835065772807630E-01
+   2.850152513061607E-01   3.047184344108735E-01   3.078025328825166E-01
+   3.091556498741942E-01   3.431187415100092E-01
+   3.455033641329081E-01   3.470791295527739E-01   3.536131509207046E-01
+   4.033060202535291E-01   4.084272517906419E-01
+   4.516830944445943E-01   4.568489152334855E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   1.178511303955158E-01  -1.178511303955158E-01   1.178511303955158E-01
+        </k_point>
+        <npw>4813</npw>
+        <eigenvalues size="32">
+  -2.708253517623678E-01  -1.882248434132932E-01  -9.017350774450805E-02
+  -8.763642701947776E-02  -8.568303173749536E-02
+  -5.867188267303630E-02  -5.531273582670913E-02  -5.438101590916005E-02
+   4.727841163730434E-02   4.894308340676728E-02
+   5.138925939959400E-02   1.127318140534117E-01   1.161978113410685E-01
+   1.167671134633771E-01   1.459263791745683E-01
+   2.064818611576738E-01   2.093083293331256E-01   2.105564188465572E-01
+   2.825854139099142E-01   2.833841558758294E-01
+   2.848838958229175E-01   3.031173920322348E-01   3.067816816380603E-01
+   3.101320199920840E-01   3.445335705060166E-01
+   3.449695938028028E-01   3.473054140466983E-01   3.534175563486496E-01
+   4.038495877699178E-01   4.084224386559908E-01
+   4.519860402657125E-01   4.569342146407046E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   0.000000000000000E+00
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614725865207572E-01  -1.516827536209088E-01  -1.285527361553994E-01
+  -1.283383815809810E-01  -1.264164195672441E-01
+  -1.232278532953413E-01   3.914688140252456E-02   4.056185921132867E-02
+   4.161882941083864E-02   4.321639275797545E-02
+   1.009437819448581E-01   1.016747739535363E-01   1.043170558040189E-01
+   1.067672983516776E-01   2.024132129599435E-01
+   2.031910225292322E-01   2.041165584510290E-01   2.050233856869321E-01
+   2.269102922961769E-01   2.791646262487465E-01
+   2.807223508447731E-01   2.832581175106494E-01   2.853292870407982E-01
+   2.947820585419899E-01   2.970691787197518E-01
+   3.778625239476431E-01   3.809553186476491E-01   3.833253596859363E-01
+   3.850820851721060E-01   3.965048177188901E-01
+   3.984856716024880E-01   4.098344439181546E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   0.000000000000000E+00   2.357022607910317E-01
+        </k_point>
+        <npw>4780</npw>
+        <eigenvalues size="32">
+  -2.614828104180109E-01  -1.515791938538036E-01  -1.288855888275774E-01
+  -1.271307635005882E-01  -1.268570257767417E-01
+  -1.237837042419681E-01   3.840523680581702E-02   4.027101665790672E-02
+   4.263338382700479E-02   4.324922471108627E-02
+   1.010850201716758E-01   1.026287495836757E-01   1.042954488307619E-01
+   1.057022143737407E-01   2.023685292475158E-01
+   2.029568144171341E-01   2.044545723002644E-01   2.050778011179262E-01
+   2.267909491618349E-01   2.793923020782756E-01
+   2.815193774610852E-01   2.834080860949069E-01   2.843150293303194E-01
+   2.951920982975758E-01   2.964044386196154E-01
+   3.770895342817129E-01   3.821989838304424E-01   3.837297406254106E-01
+   3.844559479390527E-01   3.968042834939222E-01
+   3.978118942175614E-01   4.101035260832213E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   0.000000000000000E+00   2.357022607910317E-01   2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246955908552533E-01  -1.975414375425806E-01  -1.960514218602719E-01
+  -1.177615165855556E-01  -1.160307706816010E-01
+  -2.623233779571989E-02  -2.213303796136072E-02  -2.076688897577219E-02
+   5.909856481503134E-02   6.199338706773788E-02
+   8.776986044906435E-02   1.457243837280602E-01   1.707800555270546E-01
+   1.730646320588879E-01   2.012162887357084E-01
+   2.028437876972435E-01   2.213523460452113E-01   2.222225718944044E-01
+   2.246200621064282E-01   2.262481232713181E-01
+   2.716451922892591E-01   2.747793955305104E-01   2.806825701724694E-01
+   3.113449997524347E-01   3.139855975595243E-01
+   3.158019501794648E-01   3.196762217301888E-01   3.498676386035773E-01
+   3.519487368786162E-01   3.642297546841275E-01
+   3.655773018138848E-01   4.424701641984148E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+  -2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246278243190914E-01  -1.980098477698370E-01  -1.956896817325617E-01
+  -1.176781593851542E-01  -1.160482575059704E-01
+  -2.685043151710926E-02  -2.243278604697864E-02  -2.000027950525642E-02
+   5.956716917663501E-02   6.208254445896757E-02
+   8.754487807637554E-02   1.456463058313698E-01   1.714035687858771E-01
+   1.732953036109797E-01   2.000223240314116E-01
+   2.032874819426504E-01   2.206384299097324E-01   2.223035649197007E-01
+   2.242302745417643E-01   2.266975505617448E-01
+   2.722217785626408E-01   2.746038204281845E-01   2.806256366277545E-01
+   3.100052612239879E-01   3.132936167584515E-01
+   3.167163299224238E-01   3.199106172561978E-01   3.503531118536560E-01
+   3.523425085962165E-01   3.635434661951452E-01
+   3.657267855385956E-01   4.430538661240491E-01
+        </eigenvalues>
+        <occupations size="32">
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+   1.000000000000000E+00   1.000000000000000E+00
+        </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="0.148148148148148">
+   2.357022607910317E-01   0.000000000000000E+00  -2.357022607910317E-01
+        </k_point>
+        <npw>4826</npw>
+        <eigenvalues size="32">
+  -2.246185315889800E-01  -1.980757578571858E-01  -1.956472776326812E-01
+  -1.176223912686772E-01  -1.158910090734976E-01
+  -2.718049978510628E-02  -2.120262879673929E-02  -2.032430643996627E-02
+   5.882814030614820E-02   5.902056300243450E-02
+   8.944862943032902E-02   1.463400239939550E-01   1.682912796126242E-01
+   1.712652578730711E-01   2.040865307214855E-01
+   2.044525381915171E-01   2.208608484500179E-01   2.223519743510065E-01
+   2.254818067657187E-01   2.273412206778496E-01
+   2.720034929117828E-01   2.722269662595458E-01   2.835211536507247E-01
+   3.128539941047688E-01   3.149388625925668E-01
+   3.172412754801192E-01   3.180595188214392E-01   3.465427185984559E-01
+   3.512217094426098E-01   3.646973398362885E-01
+   3.677757577658914E-01   4.387925934406202E-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">
+  -2.246192914710662E-01  -1.986555846897626E-01  -1.950265104051676E-01
+  -1.174280588591810E-01  -1.161666902913578E-01
+  -2.702084430404522E-02  -2.142054100768013E-02  -2.046170140554223E-02
+   5.899928027726473E-02   5.966746772349460E-02
+   8.909932068186698E-02   1.462972367219368E-01   1.695012288654310E-01
+   1.710117748714462E-01   2.032466844811211E-01
+   2.042532076426481E-01   2.213293938431781E-01   2.221679330739116E-01
+   2.242682048286662E-01   2.277835387956372E-01
+   2.720258338683589E-01   2.728357463273957E-01   2.828078639881361E-01
+   3.129164907455380E-01   3.149641038301884E-01
+   3.166869643066904E-01   3.177930145352686E-01   3.459875421748279E-01
+   3.530991353544930E-01   3.636136616738320E-01
+   3.679265407194690E-01   4.397741076820820E-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">
+  -2.246190827355403E-01  -1.987022615408930E-01  -1.949670548477657E-01
+  -1.181700984807181E-01  -1.155315768942734E-01
+  -2.690688325539167E-02  -2.355167263021617E-02  -1.870944828672701E-02
+   5.863443913684707E-02   6.223574483926773E-02
+   8.794389741566751E-02   1.458076605207559E-01   1.705229546874470E-01
+   1.730019215101101E-01   1.995702662769779E-01
+   2.048593627915402E-01   2.202488509853907E-01   2.220117339630594E-01
+   2.244348470697304E-01   2.278465023169989E-01
+   2.713270408236320E-01   2.747610432447676E-01   2.812670350468618E-01
+   3.103294984932202E-01   3.136274592786779E-01
+   3.172182111566327E-01   3.193712633357161E-01   3.487113206362640E-01
+   3.526555724328196E-01   3.638283569364438E-01
+   3.664405561392870E-01   4.421400610427298E-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">
+   2.675913558459434E-03  -3.974518917733335E-03  -2.677318438535201E-03
+  -4.475170038752286E-03   1.196186902970149E-02  -1.934665968340534E-02
+  -1.596835186237423E-02   9.370088828920700E-03   5.100372473601682E-03
+  -9.129805269884689E-03  -7.365653568734934E-03   3.818172709907796E-03
+   6.335245216137863E-04  -1.169103191244932E-03   1.519147684897401E-02
+   2.644192588563409E-03   1.129406413510463E-02   1.165944659884240E-02
+  -7.892808555911341E-03   6.036698927209049E-03  -6.746658863320648E-03
+   1.080348614402454E-02  -8.217925162795188E-03   9.165842923718335E-03
+   5.980108951676348E-03  -6.554020389587495E-03   1.370134527311727E-02
+  -2.117849934639933E-03   6.869417397632416E-03  -5.928769889955359E-03
+  -4.775320095233320E-03  -1.894276612039706E-02   3.807161278265968E-03
+   8.797844285171016E-03   1.147592387929130E-02   2.044094887517875E-03
+  -1.189471136638368E-03  -1.163937669319322E-02  -1.197873024809745E-02
+   5.015547461990917E-03   8.633988986307149E-03  -7.441362588335766E-03
+   1.148068205307474E-03  -2.873314250247695E-03   1.150154527304599E-03
+   7.850091176627244E-03  -4.905372890232868E-03  -1.151856780960017E-02
+    </forces>
+  </output>
+  <exit_status>0</exit_status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.004235200000000E+01</cpu>
+      <wall>1.133724904060364E+01</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>3.900340000000000E-01</cpu>
+      <wall>4.724709987640381E-01</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.251800000000000E-02</cpu>
+      <wall>1.489281654357910E-02</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>1.142999999999998E-03</cpu>
+      <wall>1.219987869262695E-03</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>3.922999999999996E-03</cpu>
+      <wall>3.925085067749023E-03</wall>
+    </partial>
+    <partial label="fft" calls="140">
+      <cpu>3.571200000001085E-02</cpu>
+      <wall>4.421043395996094E-02</wall>
+    </partial>
+    <partial label="fft_scatter" calls="40928">
+      <cpu>2.472027999999997E+00</cpu>
+      <wall>3.056274652481079E+00</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>8.691999999999998E-03</cpu>
+      <wall>9.685993194580078E-03</wall>
+    </partial>
+    <partial label="v_of_rho" calls="13">
+      <cpu>5.968099999999943E-02</cpu>
+      <wall>7.046294212341309E-02</wall>
+    </partial>
+    <partial label="v_xc" calls="14">
+      <cpu>6.232900000000008E-02</cpu>
+      <wall>7.220220565795898E-02</wall>
+    </partial>
+    <partial label="v_h" calls="13">
+      <cpu>3.417999999999921E-03</cpu>
+      <wall>4.319190979003906E-03</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>3.629530000000000E-01</cpu>
+      <wall>4.411098957061768E-01</wall>
+    </partial>
+    <partial label="init_us_2" calls="364">
+      <cpu>1.561830000000093E-01</cpu>
+      <wall>1.687932014465332E-01</wall>
+    </partial>
+    <partial label="init_us_2:cp" calls="364">
+      <cpu>1.538219999999875E-01</cpu>
+      <wall>1.668357849121094E-01</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="14">
+      <cpu>4.193999999999976E-03</cpu>
+      <wall>6.108283996582031E-03</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="14">
+      <cpu>4.143999999999926E-03</cpu>
+      <wall>6.040334701538086E-03</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="14">
+      <cpu>3.426310000000000E-01</cpu>
+      <wall>4.121057987213135E-01</wall>
+    </partial>
+    <partial label="wfcrot" calls="14">
+      <cpu>3.425609999999999E-01</cpu>
+      <wall>4.120388031005859E-01</wall>
+    </partial>
+    <partial label="rotwfck" calls="14">
+      <cpu>3.423710000000000E-01</cpu>
+      <wall>4.118051528930664E-01</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="14">
+      <cpu>2.823480000000000E-01</cpu>
+      <wall>3.507068157196045E-01</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="738">
+      <cpu>6.394477999999981E+00</cpu>
+      <wall>7.472429513931274E+00</wall>
+    </partial>
+    <partial label="h_psi" calls="738">
+      <cpu>6.390587999999989E+00</cpu>
+      <wall>7.468726158142090E+00</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="738">
+      <cpu>6.350912999999987E+00</cpu>
+      <wall>7.425689220428467E+00</wall>
+    </partial>
+    <partial label="vloc_psi" calls="738">
+      <cpu>4.772125000000000E+00</cpu>
+      <wall>5.772060632705688E+00</wall>
+    </partial>
+    <partial label="fftw" calls="40776">
+      <cpu>5.117375000000115E+00</cpu>
+      <wall>6.179681777954102E+00</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="738">
+      <cpu>7.334049999999941E-01</cpu>
+      <wall>7.928507328033447E-01</wall>
+    </partial>
+    <partial label="calbec" calls="794">
+      <cpu>7.912320000000044E-01</cpu>
+      <wall>8.526830673217773E-01</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="738">
+      <cpu>8.363510000000076E-01</cpu>
+      <wall>8.525018692016602E-01</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="14">
+      <cpu>3.086000000000011E-02</cpu>
+      <wall>3.090190887451172E-02</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="14">
+      <cpu>1.997300000000007E-02</cpu>
+      <wall>2.007198333740234E-02</wall>
+    </partial>
+    <partial label="cdiaghg" calls="724">
+      <cpu>6.940430000000095E-01</cpu>
+      <wall>6.985099315643311E-01</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="14">
+      <cpu>8.891000000000038E-03</cpu>
+      <wall>9.834766387939453E-03</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>9.509205999999999E+00</cpu>
+      <wall>1.071132087707520E+01</wall>
+    </partial>
+    <partial label="c_bands" calls="12">
+      <cpu>8.568366999999999E+00</cpu>
+      <wall>9.611220121383667E+00</wall>
+    </partial>
+    <partial label="cegterg" calls="168">
+      <cpu>8.173666000000006E+00</cpu>
+      <wall>9.206951618194580E+00</wall>
+    </partial>
+    <partial label="cegterg:init" calls="168">
+      <cpu>1.408420000000081E-01</cpu>
+      <wall>1.442744731903076E-01</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="556">
+      <cpu>1.584090000000149E-01</cpu>
+      <wall>1.620073318481445E-01</wall>
+    </partial>
+    <partial label="g_psi" calls="556">
+      <cpu>1.917200000000285E-02</cpu>
+      <wall>1.974177360534668E-02</wall>
+    </partial>
+    <partial label="cegterg:over" calls="556">
+      <cpu>4.988359999999954E-01</cpu>
+      <wall>5.064876079559326E-01</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="710">
+      <cpu>6.788339999999771E-01</cpu>
+      <wall>6.821346282958984E-01</wall>
+    </partial>
+    <partial label="cegterg:last" calls="450">
+      <cpu>3.741039999999973E-01</cpu>
+      <wall>3.766989707946777E-01</wall>
+    </partial>
+    <partial label="sum_band" calls="12">
+      <cpu>8.645569999999996E-01</cpu>
+      <wall>1.009221315383911E+00</wall>
+    </partial>
+    <partial label="sum_band:wei" calls="12">
+      <cpu>8.000000000230045E-05</cpu>
+      <wall>7.939338684082031E-05</wall>
+    </partial>
+    <partial label="sum_band:loo" calls="12">
+      <cpu>8.589679999999991E-01</cpu>
+      <wall>1.002154111862183E+00</wall>
+    </partial>
+    <partial label="sum_band:buf" calls="168">
+      <cpu>1.214500000000029E-02</cpu>
+      <wall>1.377105712890625E-02</wall>
+    </partial>
+    <partial label="sum_band:ini" calls="168">
+      <cpu>6.541600000000969E-02</cpu>
+      <wall>7.105636596679688E-02</wall>
+    </partial>
+    <partial label="ffts" calls="12">
+      <cpu>2.407999999999078E-03</cpu>
+      <wall>3.057956695556641E-03</wall>
+    </partial>
+    <partial label="sum_band:sym" calls="12">
+      <cpu>1.979000000002173E-03</cpu>
+      <wall>2.686500549316406E-03</wall>
+    </partial>
+    <partial label="mix_rho" calls="12">
+      <cpu>1.569800000000043E-02</cpu>
+      <wall>1.785898208618164E-02</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.197940000000006E-01</cpu>
+      <wall>1.218268871307373E-01</wall>
+    </partial>
+    <partial label="forces" calls="1">
+      <cpu>1.197869999999988E-01</cpu>
+      <wall>1.218199729919434E-01</wall>
+    </partial>
+    <partial label="frc_us" calls="1">
+      <cpu>1.024639999999994E-01</cpu>
+      <wall>1.045019626617432E-01</wall>
+    </partial>
+    <partial label="frc_lc" calls="1">
+      <cpu>1.677000000000817E-03</cpu>
+      <wall>1.677036285400391E-03</wall>
+    </partial>
+    <partial label="frc_cc" calls="1">
+      <cpu>1.015300000000074E-02</cpu>
+      <wall>1.015305519104004E-02</wall>
+    </partial>
+    <partial label="frc_scc" calls="1">
+      <cpu>4.410000000000025E-03</cpu>
+      <wall>4.409074783325195E-03</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 3 Mar 2026" TIME="13: 6:17"></closed>
+</qes:espresso>

1_data_prepare/data/disp-18/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     0.000988035491  -0.000757354276   0.001506023370
+  C     0.124756908628   0.129194163534   0.123792885457
+  C     0.995644464248   1.003106579987   0.503338326443
+  C     0.124443969220   0.124090205080   0.629984323872
+  C    -0.001690563923   0.497921428765   0.000900587448
+  C     0.123803915916   0.624043581799   0.123380999232
+  C     0.002550322558   0.501796468843   0.498106292896
+  C     0.127479236887   0.621920850458   0.625280287639
+  C     0.499441493104  -0.002589017695   0.002450347356
+  C     0.625387571805   0.125993003647   0.125079073017
+  C     0.502142404698  -0.003930293636   0.504740971079
+  C     0.624092205368   0.124350527688   0.624160834928
+  C     0.504551314699   0.499431035309  -0.001217935021
+  C     0.625294093464   0.626027508881   0.122372417405
+  C     0.501945721731   0.498623168151   0.499828687626
+  C     0.631811223703   0.623223476811   0.622527170470
+
+K_POINTS automatic
+2 2 2 0 0 0

1_data_prepare/data/disp-18/scf/pw.out

@@ -0,0 +1,529 @@
+
+     Program PWSCF v.7.2 starts on  3Mar2026 at 13: 6: 5 
+
+     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
+     10301 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) = (   0.0010588   0.0035271   0.0003262  )
+         2           C   tau(   2) = (   0.3577777   0.3515025   0.3591410  )
+         3           C   tau(   3) = (   2.1304348   2.1198818   2.8266608  )
+         4           C   tau(   4) = (   1.0664224   1.0669227   0.3514804  )
+         5           C   tau(   5) = (   0.7054409  -0.0011172   0.7017764  )
+         6           C   tau(   6) = (   1.0570180   0.3495723   1.0576161  )
+         7           C   tau(   7) = (   1.4140760   0.7080354   0.7132541  )
+         8           C   tau(   8) = (   1.7638088   1.0645627   1.0598118  )
+         9           C   tau(   9) = (  -0.0001961   0.7097822   0.7026555  )
+        10           C   tau(  10) = (   0.3550695   1.0613201   1.0626126  )
+        11           C   tau(  11) = (   0.7082533   1.4239481   0.7045783  )
+        12           C   tau(  12) = (   1.0585549   1.7652964   1.0584579  )
+        13           C   tau(  13) = (   0.7045797   0.7118209   1.4198455  )
+        14           C   tau(  14) = (   1.0583973   1.0573601   1.7696360  )
+        15           C   tau(  15) = (   1.4120242   1.4167230   1.4150181  )
+        16           C   tau(  16) = (   1.7617575   1.7739024   1.7748871  )
+
+     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              =    -192.47471111 Ry
+     estimated scf accuracy    <       0.86193230 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              =    -192.52546897 Ry
+     estimated scf accuracy    <       0.03004302 Ry
+
+     iteration #  3     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.69E-05,  avg # of iterations =  3.6
+
+     total cpu time spent up to now is        2.9 secs
+
+     total energy              =    -192.53730316 Ry
+     estimated scf accuracy    <       0.00068424 Ry
+
+     iteration #  4     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.07E-06,  avg # of iterations =  5.4
+
+     total cpu time spent up to now is        4.1 secs
+
+     total energy              =    -192.53802751 Ry
+     estimated scf accuracy    <       0.00008887 Ry
+
+     iteration #  5     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.39E-07,  avg # of iterations =  3.4
+
+     total cpu time spent up to now is        5.0 secs
+
+     total energy              =    -192.53805453 Ry
+     estimated scf accuracy    <       0.00000898 Ry
+
+     iteration #  6     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.40E-08,  avg # of iterations =  4.0
+
+     total cpu time spent up to now is        5.9 secs
+
+     total energy              =    -192.53805760 Ry
+     estimated scf accuracy    <       0.00000029 Ry
+
+     iteration #  7     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.51E-10,  avg # of iterations =  5.6
+
+     total cpu time spent up to now is        7.2 secs
+
+     total energy              =    -192.53805791 Ry
+     estimated scf accuracy    <       0.00000012 Ry
+
+     iteration #  8     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.90E-10,  avg # of iterations =  2.2
+
+     total cpu time spent up to now is        7.9 secs
+
+     total energy              =    -192.53805790 Ry
+     estimated scf accuracy    <       0.00000005 Ry
+
+     iteration #  9     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  8.39E-11,  avg # of iterations =  3.0
+
+     total cpu time spent up to now is        8.8 secs
+
+     total energy              =    -192.53805791 Ry
+     estimated scf accuracy    <       0.00000001 Ry
+
+     iteration # 10     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.03E-11,  avg # of iterations =  1.4
+
+     total cpu time spent up to now is        9.4 secs
+
+     total energy              =    -192.53805791 Ry
+     estimated scf accuracy    <          5.5E-09 Ry
+
+     iteration # 11     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  8.57E-12,  avg # of iterations =  2.1
+
+     total cpu time spent up to now is       10.2 secs
+
+     total energy              =    -192.53805791 Ry
+     estimated scf accuracy    <          2.9E-10 Ry
+
+     iteration # 12     ecut=    60.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.52E-13,  avg # of iterations =  5.0
+
+     total cpu time spent up to now is       11.2 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  4909 PWs)   bands (ev):
+
+    -8.1354  -2.4360  -2.3792  -2.3502  -2.2925  -0.0876  -0.0633  -0.0390
+     0.0344   0.4742   0.5314   0.5880   0.6165   0.6561   0.6614   6.9914
+     7.0248   7.0320   7.0494   7.0908   7.0959  10.3731  10.4697  10.5182
+    10.5350  10.6008  10.6203  10.6579  10.6816  13.2938  13.3326  13.4882
+
+          k = 0.1179 0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3694  -5.1231  -2.4216  -2.3978  -2.3362  -1.5686  -1.5283  -1.4734
+     1.2692   1.3165   1.3578   3.0468   3.0961   3.1577   4.0170   5.7090
+     5.7538   5.7900   7.6603   7.6905   7.6990   8.3694   8.4188   8.4805
+     9.3166   9.3574   9.3699   9.6732  11.0054  11.0419  12.3075  12.3401
+
+          k = 0.2357 0.0000 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1149  -4.1270  -3.5483  -3.4524  -3.4203  -3.3627   1.0584   1.0991
+     1.1323   1.1925   2.7054   2.7968   2.8546   2.8952   5.4929   5.5258
+     5.5573   5.5906   6.1741   7.5638   7.6661   7.7230   7.7546   8.0333
+     8.0726  10.3145  10.3747  10.4169  10.4802  10.7830  10.8241  11.1550
+
+          k =-0.0000-0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1106  -5.3782  -5.3389  -3.2145  -3.1375  -0.7515  -0.5688  -0.5520
+     1.5990   1.6252   2.4248   3.9794   4.5746   4.6860   5.5226   5.5597
+     6.0166   6.0380   6.1461   6.1832   7.3983   7.4144   7.7039   8.5018
+     8.5345   8.6563   8.6753   9.4751   9.5265   9.9104  10.0151  11.9545
+
+          k =-0.1179-0.1179-0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3699  -5.1207  -2.4335  -2.3757  -2.3625  -1.5730  -1.5209  -1.4918
+     1.3083   1.3280   1.3859   3.0971   3.1389   3.1820   3.9661   5.6393
+     5.6818   5.7125   7.6784   7.7281   7.7529   8.2835   8.3588   8.3845
+     9.3511   9.4046   9.4373   9.6266  10.9937  11.1133  12.3130  12.4355
+
+          k =-0.1179 0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3699  -5.1209  -2.4473  -2.3768  -2.3427  -1.5854  -1.5128  -1.4840
+     1.2878   1.3230   1.3915   3.0708   3.1369   3.1806   3.9783   5.6534
+     5.7081   5.7259   7.6637   7.7146   7.7557   8.2918   8.3757   8.4126
+     9.3367   9.4016   9.4445   9.6223  10.9745  11.1139  12.2909  12.4315
+
+          k = 0.1179-0.1179 0.1179 (  4813 PWs)   bands (ev):
+
+    -7.3695  -5.1219  -2.4537  -2.3847  -2.3316  -1.5965  -1.5051  -1.4798
+     1.2865   1.3318   1.3984   3.0676   3.1619   3.1774   3.9709   5.6187
+     5.6956   5.7295   7.6895   7.7113   7.7521   8.2482   8.3480   8.4391
+     9.3752   9.3871   9.4507   9.6170  10.9893  11.1137  12.2992  12.4338
+
+          k = 0.0000 0.2357 0.0000 (  4780 PWs)   bands (ev):
+
+    -7.1150  -4.1275  -3.4981  -3.4923  -3.4400  -3.3532   1.0652   1.1037
+     1.1325   1.1760   2.7468   2.7667   2.8386   2.9053   5.5079   5.5291
+     5.5543   5.5790   6.1745   7.5965   7.6388   7.7078   7.7642   8.0214
+     8.0837  10.2822  10.3663  10.4308  10.4786  10.7894  10.8433  11.1522
+
+          k = 0.0000 0.0000 0.2357 (  4780 PWs)   bands (ev):
+
+    -7.1153  -4.1247  -3.5072  -3.4594  -3.4520  -3.3683   1.0451   1.0958
+     1.1601   1.1769   2.7507   2.7927   2.8380   2.8763   5.5067   5.5227
+     5.5635   5.5805   6.1713   7.6027   7.6605   7.7119   7.7366   8.0326
+     8.0656  10.2611  10.4002  10.4418  10.4616  10.7976  10.8250  11.1595
+
+          k = 0.0000 0.2357 0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1143  -5.3754  -5.3348  -3.2045  -3.1574  -0.7138  -0.6023  -0.5651
+     1.6082   1.6869   2.3883   3.9654   4.6472   4.7093   5.4754   5.5197
+     6.0233   6.0470   6.1122   6.1565   7.3918   7.4771   7.6378   8.4721
+     8.5440   8.5934   8.6988   9.5204   9.5770   9.9112   9.9479  12.0402
+
+          k =-0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1124  -5.3881  -5.3250  -3.2022  -3.1578  -0.7306  -0.6104  -0.5442
+     1.6209   1.6894   2.3822   3.9632   4.6641   4.7156   5.4429   5.5317
+     6.0039   6.0492   6.1016   6.1688   7.4075   7.4724   7.6362   8.4357
+     8.5252   8.6183   8.7052   9.5336   9.5877   9.8925   9.9519  12.0561
+
+          k = 0.2357 0.0000-0.2357 (  4826 PWs)   bands (ev):
+
+    -6.1122  -5.3899  -5.3238  -3.2007  -3.1536  -0.7396  -0.5770  -0.5531
+     1.6008   1.6060   2.4340   3.9821   4.5794   4.6604   5.5535   5.5634
+     6.0099   6.0505   6.1357   6.1863   7.4016   7.4077   7.7150   8.5132
+     8.5699   8.6326   8.6548   9.4299   9.5572   9.9239  10.0077  11.9402
+
+          k = 0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1122  -5.4057  -5.3069  -3.1954  -3.1611  -0.7353  -0.5829  -0.5568
+     1.6055   1.6236   2.4245   3.9810   4.6124   4.6535   5.5306   5.5580
+     6.0227   6.0455   6.1026   6.1983   7.4022   7.4242   7.6956   8.5149
+     8.5706   8.6175   8.6476   9.4148   9.6083   9.8944  10.0118  11.9669
+
+          k =-0.2357 0.2357 0.0000 (  4826 PWs)   bands (ev):
+
+    -6.1122  -5.4070  -5.3053  -3.2156  -3.1438  -0.7322  -0.6409  -0.5091
+     1.5955   1.6935   2.3931   3.9676   4.6402   4.7076   5.4306   5.5745
+     5.9933   6.0412   6.1072   6.2000   7.3832   7.4766   7.6537   8.4445
+     8.5342   8.6319   8.6905   9.4889   9.5962   9.9003   9.9714  12.0312
+
+     highest occupied level (ev):    13.4882
+
+!    total energy              =    -192.53805791 Ry
+     estimated scf accuracy    <          2.9E-11 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =      65.97490080 Ry
+     hartree contribution      =      15.46575221 Ry
+     xc contribution           =     -69.42427410 Ry
+     ewald contribution        =    -204.55443682 Ry
+
+     convergence has been achieved in  12 iterations
+
+     Forces acting on atoms (cartesian axes, Ry/au):
+
+     atom    1 type  1   force =     0.00535183   -0.00794904   -0.00535464
+     atom    2 type  1   force =    -0.00895034    0.02392374   -0.03869332
+     atom    3 type  1   force =    -0.03193670    0.01874018    0.01020074
+     atom    4 type  1   force =    -0.01825961   -0.01473131    0.00763635
+     atom    5 type  1   force =     0.00126705   -0.00233821    0.03038295
+     atom    6 type  1   force =     0.00528839    0.02258813    0.02331889
+     atom    7 type  1   force =    -0.01578562    0.01207340   -0.01349332
+     atom    8 type  1   force =     0.02160697   -0.01643585    0.01833169
+     atom    9 type  1   force =     0.01196022   -0.01310804    0.02740269
+     atom   10 type  1   force =    -0.00423570    0.01373883   -0.01185754
+     atom   11 type  1   force =    -0.00955064   -0.03788553    0.00761432
+     atom   12 type  1   force =     0.01759569    0.02295185    0.00408819
+     atom   13 type  1   force =    -0.00237894   -0.02327875   -0.02395746
+     atom   14 type  1   force =     0.01003109    0.01726798   -0.01488273
+     atom   15 type  1   force =     0.00229614   -0.00574663    0.00230031
+     atom   16 type  1   force =     0.01570018   -0.00981075   -0.02303714
+     The non-local contrib.  to forces
+     atom    1 type  1   force =    -0.00018232   -0.01001558   -0.00121016
+     atom    2 type  1   force =    -0.00915467    0.01166211   -0.02728532
+     atom    3 type  1   force =    -0.02720556    0.01293346    0.00727012
+     atom    4 type  1   force =    -0.01801868   -0.01227951    0.00738031
+     atom    5 type  1   force =     0.00314550    0.00494180    0.02534322
+     atom    6 type  1   force =     0.01152308    0.02076642    0.01724800
+     atom    7 type  1   force =    -0.00530253    0.00648161   -0.01901800
+     atom    8 type  1   force =     0.01349354   -0.01223836    0.00706918
+     atom    9 type  1   force =     0.00669076   -0.00943790    0.01640742
+     atom   10 type  1   force =    -0.00604152    0.00853527   -0.00745116
+     atom   11 type  1   force =    -0.00371555   -0.02525671    0.01218046
+     atom   12 type  1   force =     0.01197778    0.01970586    0.00689122
+     atom   13 type  1   force =    -0.00041653   -0.01307165   -0.01749206
+     atom   14 type  1   force =     0.00373630    0.01495886   -0.00744822
+     atom   15 type  1   force =     0.00167016   -0.00527054   -0.00055614
+     atom   16 type  1   force =     0.01740750   -0.01250374   -0.01933487
+     The ionic contribution  to forces
+     atom    1 type  1   force =     0.01409191    0.11096646   -0.09269408
+     atom    2 type  1   force =    -0.01714294    0.21909965   -0.10286606
+     atom    3 type  1   force =    -0.13751540    0.13948138    0.08460557
+     atom    4 type  1   force =    -0.15304633   -0.06236633    0.06184767
+     atom    5 type  1   force =     0.05332071   -0.01852382    0.13256201
+     atom    6 type  1   force =    -0.11076530    0.05324582    0.08456722
+     atom    7 type  1   force =    -0.17934276    0.03288366    0.08415205
+     atom    8 type  1   force =     0.08744223   -0.00757538    0.22715911
+     atom    9 type  1   force =     0.11976590    0.02855905    0.05739609
+     atom   10 type  1   force =     0.03232522   -0.02552094   -0.15548996
+     atom   11 type  1   force =    -0.09056986   -0.23609504   -0.09680799
+     atom   12 type  1   force =     0.13198861    0.03618582    0.01194084
+     atom   13 type  1   force =     0.03239979   -0.17038678   -0.16808501
+     atom   14 type  1   force =     0.15395401    0.03909556   -0.05138642
+     atom   15 type  1   force =     0.09794194   -0.02185994    0.07702720
+     atom   16 type  1   force =    -0.03484773   -0.11718918   -0.15392823
+     The local contribution  to forces
+     atom    1 type  1   force =    -0.00812125   -0.10852914    0.08808971
+     atom    2 type  1   force =     0.01680134   -0.20549484    0.08968115
+     atom    3 type  1   force =     0.13086957   -0.13260845   -0.08111132
+     atom    4 type  1   force =     0.15165463    0.05906660   -0.06061720
+     atom    5 type  1   force =    -0.05471000    0.01082836   -0.12604712
+     atom    6 type  1   force =     0.10427083   -0.05035265   -0.07738626
+     atom    7 type  1   force =     0.16771013   -0.02672313   -0.07909508
+     atom    8 type  1   force =    -0.07807884    0.00285707   -0.21481411
+     atom    9 type  1   force =    -0.11398055   -0.03271807   -0.04524445
+     atom   10 type  1   force =    -0.03061264    0.03117621    0.15004590
+     atom   11 type  1   force =     0.08411512    0.22130863    0.09225609
+     atom   12 type  1   force =    -0.12490528   -0.03195614   -0.01465509
+     atom   13 type  1   force =    -0.03416422    0.15862146    0.16037184
+     atom   14 type  1   force =    -0.14697905   -0.03568591    0.04347449
+     atom   15 type  1   force =    -0.09709289    0.02123511   -0.07357616
+     atom   16 type  1   force =     0.03359260    0.11905560    0.14862431
+     The core correction contribution to forces
+     atom    1 type  1   force =    -0.00043388   -0.00037257    0.00046200
+     atom    2 type  1   force =     0.00054517   -0.00134631    0.00177544
+     atom    3 type  1   force =     0.00191678   -0.00106914   -0.00056558
+     atom    4 type  1   force =     0.00115397    0.00084865   -0.00097525
+     atom    5 type  1   force =    -0.00049147    0.00041385   -0.00147770
+     atom    6 type  1   force =     0.00026107   -0.00107225   -0.00110924
+     atom    7 type  1   force =     0.00115167   -0.00056694    0.00046552
+     atom    8 type  1   force =    -0.00125014    0.00052035   -0.00108481
+     atom    9 type  1   force =    -0.00051771    0.00048622   -0.00115428
+     atom   10 type  1   force =     0.00009244   -0.00045045    0.00104100
+     atom   11 type  1   force =     0.00062186    0.00215993   -0.00001179
+     atom   12 type  1   force =    -0.00146572   -0.00098381   -0.00008862
+     atom   13 type  1   force =    -0.00020024    0.00156027    0.00124968
+     atom   14 type  1   force =    -0.00068257   -0.00110053    0.00047722
+     atom   15 type  1   force =    -0.00022550    0.00015136   -0.00059689
+     atom   16 type  1   force =    -0.00045225    0.00082903    0.00160193
+     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 =    -0.00000261    0.00000179   -0.00000214
+     atom    2 type  1   force =     0.00000078    0.00000312    0.00000143
+     atom    3 type  1   force =    -0.00000208    0.00000291    0.00000191
+     atom    4 type  1   force =    -0.00000319   -0.00000072    0.00000077
+     atom    5 type  1   force =     0.00000232    0.00000158    0.00000250
+     atom    6 type  1   force =    -0.00000128    0.00000076   -0.00000086
+     atom    7 type  1   force =    -0.00000210   -0.00000182    0.00000215
+     atom    8 type  1   force =     0.00000020    0.00000044    0.00000228
+     atom    9 type  1   force =     0.00000184    0.00000264   -0.00000213
+     atom   10 type  1   force =     0.00000081   -0.00000127   -0.00000336
+     atom   11 type  1   force =    -0.00000220   -0.00000236   -0.00000249
+     atom   12 type  1   force =     0.00000032    0.00000010   -0.00000019
+     atom   13 type  1   force =     0.00000227   -0.00000207   -0.00000194
+     atom   14 type  1   force =     0.00000242   -0.00000002    0.00000017
+     atom   15 type  1   force =     0.00000245   -0.00000263    0.00000226
+     atom   16 type  1   force =     0.00000008   -0.00000246   -0.00000032
+
+     Total force =     0.120523     Total SCF correction =     0.000013
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.39s CPU      0.47s WALL (       1 calls)
+     electrons    :      9.51s CPU     10.71s WALL (       1 calls)
+     forces       :      0.12s CPU      0.12s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.36s CPU      0.44s WALL (       1 calls)
+     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
+     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      8.57s CPU      9.61s WALL (      12 calls)
+     sum_band     :      0.86s CPU      1.01s WALL (      12 calls)
+     v_of_rho     :      0.06s CPU      0.07s WALL (      13 calls)
+     mix_rho      :      0.02s CPU      0.02s WALL (      12 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.16s CPU      0.17s WALL (     364 calls)
+     init_us_2:cp :      0.15s CPU      0.17s WALL (     364 calls)
+     cegterg      :      8.17s CPU      9.21s WALL (     168 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.69s CPU      0.70s WALL (     724 calls)
+     h_psi        :      6.39s CPU      7.47s WALL (     738 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     556 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.73s CPU      0.79s WALL (     738 calls)
+     vloc_psi     :      4.77s CPU      5.77s WALL (     738 calls)
+     add_vuspsi   :      0.84s CPU      0.85s WALL (     738 calls)
+
+     General routines
+     calbec       :      0.79s CPU      0.85s WALL (     794 calls)
+     fft          :      0.04s CPU      0.04s WALL (     140 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      12 calls)
+     fftw         :      5.12s CPU      6.18s WALL (   40776 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :     10.05s CPU     11.40s WALL
+
+ 
+   This run was terminated on:  13: 6:17   3Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-18/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-18/scf/pw2bgw.out

@@ -0,0 +1,57 @@
+
+     Program PW2BGW v.7.2 starts on  1Mar2026 at 11:42:22 
+
+     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
+     13834 MiB available memory on the printing compute node when the environment starts
+ 
+
+     Reading xml data from directory:
+
+     ./diamond.save/
+
+     IMPORTANT: XC functional enforced from input :
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
+     Any further DFT definition will be discarded
+     Please, verify this is what you really want
+
+ 
+     Parallelization info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Min         188     188     52                 4813     4813     719
+     Max         189     189     53                 4816     4816     723
+     Sum        1507    1507    421                38517    38517    5769
+ 
+     Using Slab Decomposition
+ 
+     Reading collected, re-writing distributed wavefunctions
+
+     NLCC is present
+
+     call write_vscg
+     done write_vscg
+
+ 
+     write_vscg   :      0.00s CPU      0.00s WALL (       1 calls)
+ 
+     PW2BGW       :      0.06s CPU      0.08s WALL
+
+ 
+   This run was terminated on:  11:42:22   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

1_data_prepare/data/disp-35/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-35/reconstruction/aohamiltonian/info.json

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

1_data_prepare/data/disp-35/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