| <?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"> |
| |
| <general_info> |
| <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format> |
| <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator> |
| <created DATE=" 3Mar2026" TIME="13: 4:48">This run was terminated on: 13: 4:48 3 Mar 2026</created> |
| <job></job> |
| </general_info> |
| <parallel_info> |
| <nprocs>8</nprocs> |
| <nthreads>1</nthreads> |
| <ntasks>1</ntasks> |
| <nbgrp>1</nbgrp> |
| <npool>1</npool> |
| <ndiag>8</ndiag> |
| </parallel_info> |
| <input> |
| <control_variables> |
| <title></title> |
| <calculation>scf</calculation> |
| <restart_mode>from_scratch</restart_mode> |
| <prefix>diamond</prefix> |
| <pseudo_dir>../../../../pseudos</pseudo_dir> |
| <outdir>./</outdir> |
| <stress>false</stress> |
| <forces>true</forces> |
| <wf_collect>true</wf_collect> |
| <disk_io>low</disk_io> |
| <max_seconds>10000000</max_seconds> |
| <nstep>1</nstep> |
| <etot_conv_thr>5.000000000000000E-05</etot_conv_thr> |
| <forc_conv_thr>5.000000000000000E-04</forc_conv_thr> |
| <press_conv_thr>5.000000000000000E-01</press_conv_thr> |
| <verbosity>low</verbosity> |
| <print_every>100000</print_every> |
| <fcp>false</fcp> |
| <rism>false</rism> |
| </control_variables> |
| <atomic_species ntyp="1"> |
| <species name="C"> |
| <mass>1.201100000000000E+01</mass> |
| <pseudo_file>C.upf</pseudo_file> |
| </species> |
| </atomic_species> |
| <atomic_structure nat="16" alat="9.53272299824090"> |
| <atomic_positions> |
| <atom name="C" index="1">-2.417292143999717E-03 -1.805709730663415E-02 -3.035743574015888E-02</atom> |
| <atom name="C" index="2">1.689008174280385E+00 1.670870311203335E+00 1.658286568947394E+00</atom> |
| <atom name="C" index="3">1.009876115615632E+01 1.009054131770284E+01 1.351318850664482E+01</atom> |
| <atom name="C" index="4">5.072150383205263E+00 5.055339145336725E+00 1.713130159779941E+00</atom> |
| <atom name="C" index="5">3.371788586736027E+00 -1.627591253152273E-02 3.399109411166441E+00</atom> |
| <atom name="C" index="6">5.065673730288284E+00 1.665562157284786E+00 5.051892926702863E+00</atom> |
| <atom name="C" index="7">6.724106288374130E+00 3.344195409891765E+00 3.387828756661720E+00</atom> |
| <atom name="C" index="8">8.461899089060951E+00 5.029060709653236E+00 5.066128383145524E+00</atom> |
| <atom name="C" index="9">-1.229536258453440E-02 3.361121201991210E+00 3.359131914887386E+00</atom> |
| <atom name="C" index="10">1.668836209548347E+00 5.056406732303046E+00 5.039787125020258E+00</atom> |
| <atom name="C" index="11">3.375437430897753E+00 6.739703712556839E+00 3.365811073955264E+00</atom> |
| <atom name="C" index="12">5.038339338830836E+00 8.414916945540856E+00 5.069764631736394E+00</atom> |
| <atom name="C" index="13">3.379792500555336E+00 3.351853420796008E+00 6.742530183750819E+00</atom> |
| <atom name="C" index="14">5.069688965162179E+00 5.023942618747860E+00 8.436084363522165E+00</atom> |
| <atom name="C" index="15">6.728131300969748E+00 6.751435827323058E+00 6.726229567575098E+00</atom> |
| <atom name="C" index="16">8.391709015523265E+00 8.395060249450891E+00 8.426725017834842E+00</atom> |
| </atomic_positions> |
| <cell> |
| <a1>0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00</a1> |
| <a2>6.740653075229095E+00 0.000000000000000E+00 6.740653075229095E+00</a2> |
| <a3>6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00</a3> |
| </cell> |
| </atomic_structure> |
| <dft> |
| <functional>PBE</functional> |
| </dft> |
| <spin> |
| <lsda>false</lsda> |
| <noncolin>false</noncolin> |
| <spinorbit>false</spinorbit> |
| </spin> |
| <bands> |
| <tot_charge>0.000000000000000E+00</tot_charge> |
| <occupations>fixed</occupations> |
| </bands> |
| <basis> |
| <gamma_only>false</gamma_only> |
| <ecutwfc>3.000000000000000E+01</ecutwfc> |
| <ecutrho>1.200000000000000E+02</ecutrho> |
| </basis> |
| <electron_control> |
| <diagonalization>davidson</diagonalization> |
| <mixing_mode>plain</mixing_mode> |
| <mixing_beta>7.000000000000000E-01</mixing_beta> |
| <conv_thr>5.000000000000000E-11</conv_thr> |
| <mixing_ndim>8</mixing_ndim> |
| <max_nstep>100</max_nstep> |
| <exx_nstep>100</exx_nstep> |
| <real_space_q>false</real_space_q> |
| <real_space_beta>false</real_space_beta> |
| <tq_smoothing>false</tq_smoothing> |
| <tbeta_smoothing>false</tbeta_smoothing> |
| <diago_thr_init>0.000000000000000E+00</diago_thr_init> |
| <diago_full_acc>false</diago_full_acc> |
| <diago_cg_maxiter>20</diago_cg_maxiter> |
| <diago_ppcg_maxiter>20</diago_ppcg_maxiter> |
| <diago_rmm_ndim>4</diago_rmm_ndim> |
| <diago_gs_nblock>16</diago_gs_nblock> |
| <diago_rmm_conv>false</diago_rmm_conv> |
| </electron_control> |
| <k_points_IBZ> |
| <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack> |
| </k_points_IBZ> |
| <ion_control> |
| <ion_dynamics>none</ion_dynamics> |
| <upscale>1.000000000000000E+02</upscale> |
| <remove_rigid_rot>false</remove_rigid_rot> |
| <refold_pos>false</refold_pos> |
| </ion_control> |
| <cell_control> |
| <cell_dynamics>none</cell_dynamics> |
| <pressure>0.000000000000000E+00</pressure> |
| <wmass>1.921760000000000E+02</wmass> |
| <cell_do_free>all</cell_do_free> |
| </cell_control> |
| <symmetry_flags> |
| <nosym>false</nosym> |
| <nosym_evc>false</nosym_evc> |
| <noinv>false</noinv> |
| <no_t_rev>false</no_t_rev> |
| <force_symmorphic>false</force_symmorphic> |
| <use_all_frac>false</use_all_frac> |
| </symmetry_flags> |
| </input> |
| <output> |
| <convergence_info> |
| <scf_conv> |
| <convergence_achieved>true</convergence_achieved> |
| <n_scf_steps>11</n_scf_steps> |
| <scf_error>4.371545525208732E-11</scf_error> |
| </scf_conv> |
| </convergence_info> |
| <algorithmic_info> |
| <real_space_q>false</real_space_q> |
| <real_space_beta>false</real_space_beta> |
| <uspp>false</uspp> |
| <paw>false</paw> |
| </algorithmic_info> |
| <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/"> |
| <species name="C"> |
| <mass>1.201100000000000E+01</mass> |
| <pseudo_file>C.upf</pseudo_file> |
| </species> |
| </atomic_species> |
| <atomic_structure nat="16" alat="4.76636150711855"> |
| <atomic_positions> |
| <atom name="C" index="1">-2.417292143999717E-03 -1.805709730663415E-02 -3.035743574015888E-02</atom> |
| <atom name="C" index="2">1.689008174280385E+00 1.670870311203335E+00 1.658286568947394E+00</atom> |
| <atom name="C" index="3">1.009876115615632E+01 1.009054131770284E+01 1.351318850664482E+01</atom> |
| <atom name="C" index="4">5.072150383205263E+00 5.055339145336725E+00 1.713130159779941E+00</atom> |
| <atom name="C" index="5">3.371788586736027E+00 -1.627591253152273E-02 3.399109411166441E+00</atom> |
| <atom name="C" index="6">5.065673730288284E+00 1.665562157284786E+00 5.051892926702863E+00</atom> |
| <atom name="C" index="7">6.724106288374130E+00 3.344195409891765E+00 3.387828756661720E+00</atom> |
| <atom name="C" index="8">8.461899089060951E+00 5.029060709653236E+00 5.066128383145524E+00</atom> |
| <atom name="C" index="9">-1.229536258453440E-02 3.361121201991210E+00 3.359131914887386E+00</atom> |
| <atom name="C" index="10">1.668836209548347E+00 5.056406732303046E+00 5.039787125020258E+00</atom> |
| <atom name="C" index="11">3.375437430897753E+00 6.739703712556839E+00 3.365811073955264E+00</atom> |
| <atom name="C" index="12">5.038339338830836E+00 8.414916945540856E+00 5.069764631736394E+00</atom> |
| <atom name="C" index="13">3.379792500555336E+00 3.351853420796008E+00 6.742530183750819E+00</atom> |
| <atom name="C" index="14">5.069688965162179E+00 5.023942618747860E+00 8.436084363522165E+00</atom> |
| <atom name="C" index="15">6.728131300969748E+00 6.751435827323058E+00 6.726229567575098E+00</atom> |
| <atom name="C" index="16">8.391709015523265E+00 8.395060249450891E+00 8.426725017834842E+00</atom> |
| </atomic_positions> |
| <cell> |
| <a1>0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00</a1> |
| <a2>6.740653075229095E+00 0.000000000000000E+00 6.740653075229095E+00</a2> |
| <a3>6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00</a3> |
| </cell> |
| </atomic_structure> |
| <symmetries> |
| <nsym>1</nsym> |
| <nrot>48</nrot> |
| <space_group>0</space_group> |
| <symmetry> |
| <info name="identity">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="16" nat="16"> |
| 1 2 3 4 5 6 |
| 7 8 |
| 9 10 11 12 13 14 |
| 15 16 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -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>-9.626955327930617E+01</etot> |
| <eband>1.029861203741551E+01</eband> |
| <ehart>7.730614368884607E+00</ehart> |
| <vtxc>-3.815472976237596E+01</vtxc> |
| <etxc>-3.471208349162203E+01</etxc> |
| <ewald>-1.022801925272895E+02</ewald> |
| </total_energy> |
| <band_structure> |
| <lsda>false</lsda> |
| <noncolin>false</noncolin> |
| <spinorbit>false</spinorbit> |
| <nbnd>32</nbnd> |
| <nelec>6.400000000000000E+01</nelec> |
| <num_of_atomic_wfc>64</num_of_atomic_wfc> |
| <wf_collected>true</wf_collected> |
| <fermi_energy>4.937502574164944E-01</fermi_energy> |
| <highestOccupiedLevel>4.937502574164944E-01</highestOccupiedLevel> |
| <starting_k_points> |
| <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack> |
| </starting_k_points> |
| <nks>14</nks> |
| <occupations_kind>fixed</occupations_kind> |
| <ks_energies> |
| <k_point weight="7.407407407407407E-002">0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00</k_point> |
| <npw>4909</npw> |
| <eigenvalues size="32"> |
| -2.989326630246655E-01 -8.926630684993606E-02 -8.641303346642686E-02 |
| -8.603263773836466E-02 -8.567567502877677E-02 |
| -2.396748546598813E-03 -2.182362703092183E-03 -1.766269357330742E-03 |
| 6.246187611350668E-04 1.848644067428868E-02 |
| 1.962270777706970E-02 2.043720877769331E-02 2.216119764927463E-02 |
| 2.412201212451079E-02 2.475512607459084E-02 |
| 2.574265581522743E-01 2.578746147092684E-01 2.582579561517319E-01 |
| 2.598058613141885E-01 2.602539746925545E-01 |
| 2.603276425775674E-01 3.828974794850910E-01 3.850948027699534E-01 |
| 3.872405883132956E-01 3.875356735383716E-01 |
| 3.884050177982095E-01 3.889944108867825E-01 3.914279215692371E-01 |
| 3.919349842394401E-01 4.891808314573322E-01 |
| 4.913983102581263E-01 4.937502574164944E-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"> |
| -2.707845520480354E-01 -1.881761662461065E-01 -8.920095070954967E-02 |
| -8.754478653464848E-02 -8.641750466325920E-02 |
| -5.766864666853637E-02 -5.608966009229971E-02 -5.480489037645933E-02 |
| 4.765825260254232E-02 4.926091493742335E-02 |
| 5.029494370985538E-02 1.134089166484602E-01 1.152976409935519E-01 |
| 1.162457309816994E-01 1.461750279699128E-01 |
| 2.081647869475634E-01 2.092303814564356E-01 2.105420937644168E-01 |
| 2.817173626101824E-01 2.839346735555737E-01 |
| 2.846093779357060E-01 3.056972123186080E-01 3.072365501275808E-01 |
| 3.087794269569684E-01 3.430820603595060E-01 |
| 3.452753953999403E-01 3.466480250915048E-01 3.542764669989180E-01 |
| 4.044126450766330E-01 4.074543493605011E-01 |
| 4.524739454124970E-01 4.556595007617056E-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"> |
| -2.614256420054160E-01 -1.514908645095441E-01 -1.295094163997941E-01 |
| -1.268121687233907E-01 -1.262281925887499E-01 |
| -1.240801004937655E-01 3.821131035076124E-02 4.027955779032373E-02 |
| 4.234545291044205E-02 4.374212656916127E-02 |
| 1.002223891107711E-01 1.034507623948176E-01 1.040091761574871E-01 |
| 1.060180073948889E-01 2.023056034573642E-01 |
| 2.027462215333937E-01 2.047339058126988E-01 2.051790019422025E-01 |
| 2.268384394524178E-01 2.794398038224719E-01 |
| 2.820303783118106E-01 2.825670843322380E-01 2.846368857998360E-01 |
| 2.950246998984808E-01 2.964765652050231E-01 |
| 3.787210052407736E-01 3.808277160906193E-01 3.823679081243055E-01 |
| 3.852785965230858E-01 3.970576069559864E-01 |
| 3.981276779276893E-01 4.096188025854154E-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"> |
| -2.245686127800092E-01 -1.980241418068824E-01 -1.955656116962005E-01 |
| -1.174661607166346E-01 -1.162829779860472E-01 |
| -2.643139129798591E-02 -2.268758768652092E-02 -2.009971358342669E-02 |
| 5.979108971978143E-02 6.133523197586835E-02 |
| 8.780650472314402E-02 1.458498524279137E-01 1.716118495678827E-01 |
| 1.722795246536229E-01 2.006734322172832E-01 |
| 2.036148339564960E-01 2.207484432956279E-01 2.217841526117373E-01 |
| 2.247757633541557E-01 2.267833444597160E-01 |
| 2.726301646931513E-01 2.739270189585567E-01 2.809928617227488E-01 |
| 3.107861028244837E-01 3.148864643673944E-01 |
| 3.154137286476246E-01 3.193635716278934E-01 3.498136275104842E-01 |
| 3.520937768377292E-01 3.636736110943842E-01 |
| 3.659121658145737E-01 4.422982614264513E-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"> |
| -2.707744615361288E-01 -1.882082706834831E-01 -8.941695659187505E-02 |
| -8.800548073408454E-02 -8.561772988021520E-02 |
| -5.819407175600658E-02 -5.639850954427283E-02 -5.381901092590288E-02 |
| 4.660034964338269E-02 4.956099696577014E-02 |
| 5.040840876328356E-02 1.122595813547726E-01 1.151225967675916E-01 |
| 1.171115202388202E-01 1.464802564274433E-01 |
| 2.079772164125787E-01 2.096610205434137E-01 2.115109506851005E-01 |
| 2.823611508090695E-01 2.834339600904292E-01 |
| 2.838391097908234E-01 3.053318911771156E-01 3.076234907709995E-01 |
| 3.103058327385910E-01 3.432972935841419E-01 |
| 3.450701454309696E-01 3.456732835779682E-01 3.540240713151332E-01 |
| 4.043338279387229E-01 4.071753543446510E-01 |
| 4.524497215432680E-01 4.556933457163620E-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"> |
| -2.707780227856837E-01 -1.881871422492181E-01 -8.929058777362028E-02 |
| -8.833389518320536E-02 -8.538025223656401E-02 |
| -5.828928694533911E-02 -5.629856448464868E-02 -5.361219930074573E-02 |
| 4.629877090383864E-02 4.912948666219284E-02 |
| 5.050566106733849E-02 1.117295379467087E-01 1.143962979970690E-01 |
| 1.171089793802827E-01 1.469188623636284E-01 |
| 2.089943451407255E-01 2.101621145199668E-01 2.121856106264963E-01 |
| 2.820384631833719E-01 2.828409169054535E-01 |
| 2.834328292466526E-01 3.068890342167734E-01 3.080647390319817E-01 |
| 3.107291893592310E-01 3.437921591677381E-01 |
| 3.441571255217554E-01 3.450195486349263E-01 3.546008885989912E-01 |
| 4.043093400273048E-01 4.062275895988503E-01 |
| 4.527192916847073E-01 4.545504147826070E-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"> |
| -2.707937359276547E-01 -1.881401493695486E-01 -8.926137755640604E-02 |
| -8.712742727174841E-02 -8.688271988637161E-02 |
| -5.762285424985525E-02 -5.585097316571827E-02 -5.531122871619558E-02 |
| 4.851371857593567E-02 4.903948140598006E-02 |
| 5.032217281352651E-02 1.143401582790364E-01 1.157493817844338E-01 |
| 1.161346008637983E-01 1.456691358510378E-01 |
| 2.069720294368986E-01 2.086908057036129E-01 2.103091356450188E-01 |
| 2.824487584995137E-01 2.840895079433969E-01 |
| 2.847201275267166E-01 3.038055439417237E-01 3.068125567521611E-01 |
| 3.090977356800088E-01 3.430344113500777E-01 |
| 3.460264185479205E-01 3.469803505530754E-01 3.537225107255375E-01 |
| 4.053128504235241E-01 4.069681875812620E-01 |
| 4.536603695699179E-01 4.557162440509988E-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"> |
| -2.614260286396374E-01 -1.514794880854877E-01 -1.291927207810538E-01 |
| -1.270959407735291E-01 -1.258760372625471E-01 |
| -1.245164319782277E-01 3.935440765129991E-02 4.071775098499822E-02 |
| 4.124210171640648E-02 4.340358248765969E-02 |
| 1.010067615220290E-01 1.028093105496949E-01 1.040038266068077E-01 |
| 1.057485965953821E-01 2.024867581497998E-01 |
| 2.032009301661426E-01 2.041321230216644E-01 2.049473562038795E-01 |
| 2.269139572565786E-01 2.798221368922518E-01 |
| 2.815661659655559E-01 2.827569051216864E-01 2.845722258640159E-01 |
| 2.953421662280817E-01 2.961990667069089E-01 |
| 3.794168067411074E-01 3.817050897558064E-01 3.825410095859172E-01 |
| 3.842739654846988E-01 3.963518498452120E-01 |
| 3.980857964039747E-01 4.096986210718287E-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"> |
| -2.614238589332524E-01 -1.514894668642850E-01 -1.292137110897691E-01 |
| -1.265249158099249E-01 -1.263341948527881E-01 |
| -1.246146411902532E-01 3.977954330069670E-02 4.088251040916631E-02 |
| 4.154467889103011E-02 4.245805149585084E-02 |
| 1.011297473748830E-01 1.032494659870410E-01 1.037060744638966E-01 |
| 1.056301911941647E-01 2.028118542512434E-01 |
| 2.033008007687279E-01 2.041138021791600E-01 2.044894267383116E-01 |
| 2.268261367799890E-01 2.797121034721441E-01 |
| 2.817826168349608E-01 2.825654734165634E-01 2.843970491646214E-01 |
| 2.958678564649053E-01 2.960030497062471E-01 |
| 3.801615993727071E-01 3.811811119493995E-01 3.821971714411288E-01 |
| 3.839648297536468E-01 3.970534328848175E-01 |
| 3.974675967685009E-01 4.100849436879894E-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"> |
| -2.244734153526708E-01 -1.979778569487493E-01 -1.957803882572483E-01 |
| -1.186829171045136E-01 -1.147751260752645E-01 |
| -2.711349818905596E-02 -2.107704584540847E-02 -2.072728128358592E-02 |
| 5.899454351563629E-02 5.953312688703321E-02 |
| 8.920113781892447E-02 1.462901664330302E-01 1.672745057035336E-01 |
| 1.731140682586355E-01 2.035252291422738E-01 |
| 2.041425010316181E-01 2.209771068995966E-01 2.228553816975975E-01 |
| 2.250019063686073E-01 2.270043017093806E-01 |
| 2.721350097819735E-01 2.727249762860613E-01 2.828756975935642E-01 |
| 3.123281451562909E-01 3.140760997894334E-01 |
| 3.172863571482053E-01 3.187085636666865E-01 3.468799383717013E-01 |
| 3.513016893725763E-01 3.653637647774011E-01 |
| 3.668159536587373E-01 4.395587980493008E-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"> |
| -2.245240932472920E-01 -1.979360138348840E-01 -1.957399650617538E-01 |
| -1.175369637294560E-01 -1.161246200024200E-01 |
| -2.649913277377793E-02 -2.255549262599447E-02 -2.010597638033211E-02 |
| 5.951799139455272E-02 6.109891710164896E-02 |
| 8.804974603709026E-02 1.460470837326016E-01 1.707608012275432E-01 |
| 1.723804750004074E-01 2.011208238780388E-01 |
| 2.038502854835045E-01 2.205411393315708E-01 2.222967014110915E-01 |
| 2.246805652412015E-01 2.269357471144879E-01 |
| 2.722306766263297E-01 2.738780997326158E-01 2.811995423569936E-01 |
| 3.108979279115240E-01 3.143583380784928E-01 |
| 3.164494199263873E-01 3.193098515972221E-01 3.493820931374981E-01 |
| 3.520562269583295E-01 3.638026519598180E-01 |
| 3.659384036377211E-01 4.419395944280439E-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"> |
| -2.245172503130261E-01 -1.978435913062633E-01 -1.958446331936318E-01 |
| -1.179117771660051E-01 -1.156686478357617E-01 |
| -2.700881249170693E-02 -2.158199723683085E-02 -2.027148338271898E-02 |
| 5.885634037450674E-02 6.015872847228054E-02 |
| 8.889779476894630E-02 1.461356057296504E-01 1.688894997001999E-01 |
| 1.721092713137145E-01 2.024763862772750E-01 |
| 2.042248845470912E-01 2.211234730959708E-01 2.227148223261793E-01 |
| 2.251261166449716E-01 2.270054217533201E-01 |
| 2.717501792809464E-01 2.730794498704092E-01 2.825381896958110E-01 |
| 3.130721060195835E-01 3.145842527702900E-01 |
| 3.162598479946422E-01 3.184531810133652E-01 3.476317729514297E-01 |
| 3.512508474040666E-01 3.650719310132886E-01 |
| 3.667880397538494E-01 4.398250656883259E-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"> |
| -2.244871929772141E-01 -1.977734385616871E-01 -1.959788798590347E-01 |
| -1.171861394310371E-01 -1.163810652565859E-01 |
| -2.713517843086799E-02 -2.214715289212673E-02 -1.971322262563714E-02 |
| 5.882912073831119E-02 6.095762924858369E-02 |
| 8.846637985950691E-02 1.460863094213519E-01 1.708804313001702E-01 |
| 1.712274070308722E-01 2.021030754671465E-01 |
| 2.039833674176209E-01 2.205359906768008E-01 2.217303094451889E-01 |
| 2.254628201861133E-01 2.271827910708332E-01 |
| 2.714427024564814E-01 2.738188775386763E-01 2.821305492630858E-01 |
| 3.121072446156495E-01 3.142109882776316E-01 |
| 3.162560366739659E-01 3.188531539762186E-01 3.491332610033226E-01 |
| 3.512409046064711E-01 3.648829935885192E-01 |
| 3.658791053868039E-01 4.409543145193900E-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"> |
| -2.245584300076038E-01 -1.975890554143610E-01 -1.960294112451286E-01 |
| -1.173577488570508E-01 -1.163372013940657E-01 |
| -2.685433137718869E-02 -2.143461022522931E-02 -2.063517901594246E-02 |
| 5.951196271481430E-02 6.023371348294988E-02 |
| 8.846229675672755E-02 1.460326048244525E-01 1.703842093974138E-01 |
| 1.718304624366865E-01 2.020816241784360E-01 |
| 2.037799711047950E-01 2.210486169672614E-01 2.220893490110932E-01 |
| 2.253148560120177E-01 2.266655044226124E-01 |
| 2.725078490221994E-01 2.730597255583000E-01 2.817838519129620E-01 |
| 3.123861716152038E-01 3.146765698128225E-01 |
| 3.158988726037474E-01 3.185751551783447E-01 3.487983751938186E-01 |
| 3.517228132534489E-01 3.637161396549528E-01 |
| 3.668604534697442E-01 4.409412107334390E-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"> |
| 3.447160270579236E-03 6.085590232070975E-04 1.274552132944884E-02 |
| -5.120486310430144E-03 -4.694319037753435E-03 1.608575218888762E-02 |
| 1.012609421975423E-02 5.772829115787947E-03 -7.091583001821565E-03 |
| -6.689162394282543E-03 -5.036145927840565E-03 -8.359999892756220E-03 |
| 2.213597860768720E-03 -3.421155806323223E-03 -1.546668809829831E-02 |
| -9.543530157200636E-03 2.452628823899501E-03 4.760613862370327E-03 |
| 1.232672290630610E-02 6.411048330774700E-03 -4.427821155069705E-03 |
| -1.812207029375454E-02 5.877694386167276E-03 1.178747526059931E-03 |
| 5.443720375425388E-03 -4.322081062211401E-03 3.351818587769454E-03 |
| 1.042448470548237E-02 -9.831760717983373E-03 2.450632907653702E-03 |
| -7.387510414899713E-03 -3.161928772805567E-03 2.968615746608816E-03 |
| 4.070376493129738E-03 3.471279949344599E-03 -6.232650526427893E-03 |
| -9.446801529416338E-03 1.895037862698524E-03 6.110409302268004E-04 |
| -9.597367670958531E-03 9.534481550055821E-03 -6.421448631735473E-03 |
| 4.513835226232049E-03 -1.632106836186150E-02 6.779617604101198E-03 |
| 1.334093671326463E-02 1.076490064484359E-02 -2.932169377017520E-03 |
| </forces> |
| </output> |
| <exit_status>0</exit_status> |
| <timing_info> |
| <total label="PWSCF"> |
| <cpu>9.233443000000001E+00</cpu> |
| <wall>1.045270490646362E+01</wall> |
| </total> |
| <partial label="init_run" calls="1"> |
| <cpu>3.842600000000000E-01</cpu> |
| <wall>4.721360206604004E-01</wall> |
| </partial> |
| <partial label="hinit0" calls="1"> |
| <cpu>1.002400000000001E-02</cpu> |
| <wall>1.217389106750488E-02</wall> |
| </partial> |
| <partial label="init_vloc" calls="1"> |
| <cpu>2.338000000000000E-03</cpu> |
| <wall>2.339124679565430E-03</wall> |
| </partial> |
| <partial label="init_us_1" calls="1"> |
| <cpu>1.008999999999996E-03</cpu> |
| <wall>1.009941101074219E-03</wall> |
| </partial> |
| <partial label="fft" calls="130"> |
| <cpu>2.681499999999915E-02</cpu> |
| <wall>3.994965553283691E-02</wall> |
| </partial> |
| <partial label="fft_scatter" calls="37755"> |
| <cpu>2.401881999999991E+00</cpu> |
| <wall>2.942453622817993E+00</wall> |
| </partial> |
| <partial label="potinit" calls="1"> |
| <cpu>2.921000000000000E-03</cpu> |
| <wall>9.538173675537109E-03</wall> |
| </partial> |
| <partial label="v_of_rho" calls="12"> |
| <cpu>5.221799999999988E-02</cpu> |
| <wall>6.474065780639648E-02</wall> |
| </partial> |
| <partial label="v_xc" calls="13"> |
| <cpu>5.529499999999921E-02</cpu> |
| <wall>6.663370132446289E-02</wall> |
| </partial> |
| <partial label="v_h" calls="12"> |
| <cpu>2.459999999999241E-03</cpu> |
| <wall>3.607749938964844E-03</wall> |
| </partial> |
| <partial label="wfcinit" calls="1"> |
| <cpu>3.639750000000000E-01</cpu> |
| <wall>4.416859149932861E-01</wall> |
| </partial> |
| <partial label="init_us_2" calls="336"> |
| <cpu>1.480780000000017E-01</cpu> |
| <wall>1.583893299102783E-01</wall> |
| </partial> |
| <partial label="init_us_2:cp" calls="336"> |
| <cpu>1.459670000000095E-01</cpu> |
| <wall>1.566586494445801E-01</wall> |
| </partial> |
| <partial label="wfcinit:atom" calls="14"> |
| <cpu>3.928000000000098E-03</cpu> |
| <wall>6.187200546264648E-03</wall> |
| </partial> |
| <partial label="atomic_wfc" calls="14"> |
| <cpu>3.880000000000050E-03</cpu> |
| <wall>6.119489669799805E-03</wall> |
| </partial> |
| <partial label="wfcinit:wfcr" calls="14"> |
| <cpu>3.441929999999999E-01</cpu> |
| <wall>4.124891757965088E-01</wall> |
| </partial> |
| <partial label="wfcrot" calls="14"> |
| <cpu>3.441260000000000E-01</cpu> |
| <wall>4.124181270599365E-01</wall> |
| </partial> |
| <partial label="rotwfck" calls="14"> |
| <cpu>3.439450000000000E-01</cpu> |
| <wall>4.122028350830078E-01</wall> |
| </partial> |
| <partial label="rotwfck:hpsi" calls="14"> |
| <cpu>2.861680000000000E-01</cpu> |
| <wall>3.512969017028809E-01</wall> |
| </partial> |
| <partial label="h_psi_bgrp" calls="694"> |
| <cpu>5.921099000000003E+00</cpu> |
| <wall>6.885356187820435E+00</wall> |
| </partial> |
| <partial label="h_psi" calls="694"> |
| <cpu>5.917350999999999E+00</cpu> |
| <wall>6.881772994995117E+00</wall> |
| </partial> |
| <partial label="h_psi:pot" calls="694"> |
| <cpu>5.880194000000007E+00</cpu> |
| <wall>6.841239452362061E+00</wall> |
| </partial> |
| <partial label="vloc_psi" calls="694"> |
| <cpu>4.447766000000015E+00</cpu> |
| <wall>5.343344449996948E+00</wall> |
| </partial> |
| <partial label="fftw" calls="37614"> |
| <cpu>4.755767999999907E+00</cpu> |
| <wall>5.726147651672363E+00</wall> |
| </partial> |
| <partial label="h_psi:calbec" calls="694"> |
| <cpu>6.486870000000184E-01</cpu> |
| <wall>7.056477069854736E-01</wall> |
| </partial> |
| <partial label="calbec" calls="750"> |
| <cpu>7.022119999999994E-01</cpu> |
| <wall>7.616760730743408E-01</wall> |
| </partial> |
| <partial label="add_vuspsi" calls="694"> |
| <cpu>7.753420000000126E-01</cpu> |
| <wall>7.844810485839844E-01</wall> |
| </partial> |
| <partial label="rotwfck:hc" calls="14"> |
| <cpu>2.720100000000003E-02</cpu> |
| <wall>2.920794486999512E-02</wall> |
| </partial> |
| <partial label="rotwfck:diag" calls="14"> |
| <cpu>1.993499999999998E-02</cpu> |
| <wall>2.094578742980957E-02</wall> |
| </partial> |
| <partial label="cdiaghg" calls="680"> |
| <cpu>6.571590000000036E-01</cpu> |
| <wall>6.654446125030518E-01</wall> |
| </partial> |
| <partial label="rotwfck:evc" calls="14"> |
| <cpu>1.032700000000003E-02</cpu> |
| <wall>1.045894622802734E-02</wall> |
| </partial> |
| <partial label="electrons" calls="1"> |
| <cpu>8.702078000000000E+00</cpu> |
| <wall>9.816781997680664E+00</wall> |
| </partial> |
| <partial label="c_bands" calls="11"> |
| <cpu>7.855510000000000E+00</cpu> |
| <wall>8.785947084426880E+00</wall> |
| </partial> |
| <partial label="cegterg" calls="154"> |
| <cpu>7.503529999999993E+00</cpu> |
| <wall>8.429429292678833E+00</wall> |
| </partial> |
| <partial label="cegterg:init" calls="154"> |
| <cpu>1.253499999999885E-01</cpu> |
| <wall>1.272523403167725E-01</wall> |
| </partial> |
| <partial label="cegterg:upda" calls="526"> |
| <cpu>1.506920000000100E-01</cpu> |
| <wall>1.541209220886230E-01</wall> |
| </partial> |
| <partial label="g_psi" calls="526"> |
| <cpu>1.771400000001044E-02</cpu> |
| <wall>1.822972297668457E-02</wall> |
| </partial> |
| <partial label="cegterg:over" calls="526"> |
| <cpu>4.462990000000087E-01</cpu> |
| <wall>4.554119110107422E-01</wall> |
| </partial> |
| <partial label="cegterg:diag" calls="666"> |
| <cpu>6.414909999999914E-01</cpu> |
| <wall>6.479573249816895E-01</wall> |
| </partial> |
| <partial label="cegterg:last" calls="406"> |
| <cpu>3.312120000000025E-01</cpu> |
| <wall>3.351263999938965E-01</wall> |
| </partial> |
| <partial label="sum_band" calls="11"> |
| <cpu>7.809759999999990E-01</cpu> |
| <wall>9.379835128784180E-01</wall> |
| </partial> |
| <partial label="sum_band:wei" calls="11"> |
| <cpu>6.799999999884676E-05</cpu> |
| <wall>6.604194641113281E-05</wall> |
| </partial> |
| <partial label="sum_band:loo" calls="11"> |
| <cpu>7.769469999999981E-01</cpu> |
| <wall>9.317069053649902E-01</wall> |
| </partial> |
| <partial label="sum_band:buf" calls="154"> |
| <cpu>1.126999999999789E-02</cpu> |
| <wall>1.274013519287109E-02</wall> |
| </partial> |
| <partial label="sum_band:ini" calls="154"> |
| <cpu>6.274899999998951E-02</cpu> |
| <wall>6.803393363952637E-02</wall> |
| </partial> |
| <partial label="ffts" calls="11"> |
| <cpu>1.686999999996885E-03</cpu> |
| <wall>2.676248550415039E-03</wall> |
| </partial> |
| <partial label="sum_band:sym" calls="11"> |
| <cpu>1.311000000001172E-03</cpu> |
| <wall>2.398252487182617E-03</wall> |
| </partial> |
| <partial label="mix_rho" calls="11"> |
| <cpu>1.103699999999819E-02</cpu> |
| <wall>1.524949073791504E-02</wall> |
| </partial> |
| <partial label="ions" calls="1"> |
| <cpu>1.159379999999999E-01</cpu> |
| <wall>1.189939975738525E-01</wall> |
| </partial> |
| <partial label="forces" calls="1"> |
| <cpu>1.159309999999998E-01</cpu> |
| <wall>1.189870834350586E-01</wall> |
| </partial> |
| <partial label="frc_us" calls="1"> |
| <cpu>1.007499999999997E-01</cpu> |
| <wall>1.028099060058594E-01</wall> |
| </partial> |
| <partial label="frc_lc" calls="1"> |
| <cpu>6.199999999996209E-04</cpu> |
| <wall>1.615047454833984E-03</wall> |
| </partial> |
| <partial label="frc_cc" calls="1"> |
| <cpu>9.372999999998299E-03</cpu> |
| <wall>9.377002716064453E-03</wall> |
| </partial> |
| <partial label="frc_scc" calls="1"> |
| <cpu>4.129000000000715E-03</cpu> |
| <wall>4.133939743041992E-03</wall> |
| </partial> |
| </timing_info> |
| <closed DATE=" 3 Mar 2026" TIME="13: 4:48"></closed> |
| </qes:espresso> |
|
|
