| <?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: 4:24">This run was terminated on: 13: 4:24 3 Mar 2026</created> |
| <job></job> |
| </general_info> |
| <parallel_info> |
| <nprocs>8</nprocs> |
| <nthreads>1</nthreads> |
| <ntasks>1</ntasks> |
| <nbgrp>1</nbgrp> |
| <npool>1</npool> |
| <ndiag>8</ndiag> |
| </parallel_info> |
| <input> |
| <control_variables> |
| <title></title> |
| <calculation>scf</calculation> |
| <restart_mode>from_scratch</restart_mode> |
| <prefix>diamond</prefix> |
| <pseudo_dir>../../../../pseudos</pseudo_dir> |
| <outdir>./</outdir> |
| <stress>false</stress> |
| <forces>true</forces> |
| <wf_collect>true</wf_collect> |
| <disk_io>low</disk_io> |
| <max_seconds>10000000</max_seconds> |
| <nstep>1</nstep> |
| <etot_conv_thr>5.000000000000000E-05</etot_conv_thr> |
| <forc_conv_thr>5.000000000000000E-04</forc_conv_thr> |
| <press_conv_thr>5.000000000000000E-01</press_conv_thr> |
| <verbosity>low</verbosity> |
| <print_every>100000</print_every> |
| <fcp>false</fcp> |
| <rism>false</rism> |
| </control_variables> |
| <atomic_species ntyp="1"> |
| <species name="C"> |
| <mass>1.201100000000000E+01</mass> |
| <pseudo_file>C.upf</pseudo_file> |
| </species> |
| </atomic_species> |
| <atomic_structure nat="16" alat="9.53272299824090"> |
| <atomic_positions> |
| <atom name="C" index="1">-1.434552819993609E-02 2.842030670436452E-03 6.458251951920654E-03</atom> |
| <atom name="C" index="2">1.720617759236172E+00 1.703123676339258E+00 1.674261369724949E+00</atom> |
| <atom name="C" index="3">1.009400203612183E+01 1.012027553792363E+01 1.345635735868358E+01</atom> |
| <atom name="C" index="4">5.090099361124117E+00 5.077777994468370E+00 1.676297133955278E+00</atom> |
| <atom name="C" index="5">3.337952986924141E+00 2.558447990857696E-02 3.368162048244649E+00</atom> |
| <atom name="C" index="6">5.078881144608028E+00 1.655032952854273E+00 5.044163260047800E+00</atom> |
| <atom name="C" index="7">6.740752166792804E+00 3.371214342169101E+00 3.361821532833136E+00</atom> |
| <atom name="C" index="8">8.437586501909374E+00 5.035314704293253E+00 5.052799224104318E+00</atom> |
| <atom name="C" index="9">2.273257976938670E-03 3.380048022643700E+00 3.383774109849880E+00</atom> |
| <atom name="C" index="10">1.663910613427631E+00 5.026499250207537E+00 5.079634399074174E+00</atom> |
| <atom name="C" index="11">3.376606362302335E+00 6.726508729632606E+00 3.399639061682445E+00</atom> |
| <atom name="C" index="12">5.057675740202083E+00 8.448101830968417E+00 5.056765720800741E+00</atom> |
| <atom name="C" index="13">3.409269029444491E+00 3.403497672028948E+00 6.735948334678562E+00</atom> |
| <atom name="C" index="14">5.073849836469851E+00 5.067685644321982E+00 8.451679732082052E+00</atom> |
| <atom name="C" index="15">6.722418664544509E+00 6.753617568875473E+00 6.760654399229807E+00</atom> |
| <atom name="C" index="16">8.392580984551396E+00 8.403455998835517E+00 8.387280440890834E+00</atom> |
| </atomic_positions> |
| <cell> |
| <a1>0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00</a1> |
| <a2>6.740653075229095E+00 0.000000000000000E+00 6.740653075229095E+00</a2> |
| <a3>6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00</a3> |
| </cell> |
| </atomic_structure> |
| <dft> |
| <functional>PBE</functional> |
| </dft> |
| <spin> |
| <lsda>false</lsda> |
| <noncolin>false</noncolin> |
| <spinorbit>false</spinorbit> |
| </spin> |
| <bands> |
| <tot_charge>0.000000000000000E+00</tot_charge> |
| <occupations>fixed</occupations> |
| </bands> |
| <basis> |
| <gamma_only>false</gamma_only> |
| <ecutwfc>3.000000000000000E+01</ecutwfc> |
| <ecutrho>1.200000000000000E+02</ecutrho> |
| </basis> |
| <electron_control> |
| <diagonalization>davidson</diagonalization> |
| <mixing_mode>plain</mixing_mode> |
| <mixing_beta>7.000000000000000E-01</mixing_beta> |
| <conv_thr>5.000000000000000E-11</conv_thr> |
| <mixing_ndim>8</mixing_ndim> |
| <max_nstep>100</max_nstep> |
| <exx_nstep>100</exx_nstep> |
| <real_space_q>false</real_space_q> |
| <real_space_beta>false</real_space_beta> |
| <tq_smoothing>false</tq_smoothing> |
| <tbeta_smoothing>false</tbeta_smoothing> |
| <diago_thr_init>0.000000000000000E+00</diago_thr_init> |
| <diago_full_acc>false</diago_full_acc> |
| <diago_cg_maxiter>20</diago_cg_maxiter> |
| <diago_ppcg_maxiter>20</diago_ppcg_maxiter> |
| <diago_rmm_ndim>4</diago_rmm_ndim> |
| <diago_gs_nblock>16</diago_gs_nblock> |
| <diago_rmm_conv>false</diago_rmm_conv> |
| </electron_control> |
| <k_points_IBZ> |
| <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack> |
| </k_points_IBZ> |
| <ion_control> |
| <ion_dynamics>none</ion_dynamics> |
| <upscale>1.000000000000000E+02</upscale> |
| <remove_rigid_rot>false</remove_rigid_rot> |
| <refold_pos>false</refold_pos> |
| </ion_control> |
| <cell_control> |
| <cell_dynamics>none</cell_dynamics> |
| <pressure>0.000000000000000E+00</pressure> |
| <wmass>1.921760000000000E+02</wmass> |
| <cell_do_free>all</cell_do_free> |
| </cell_control> |
| <symmetry_flags> |
| <nosym>false</nosym> |
| <nosym_evc>false</nosym_evc> |
| <noinv>false</noinv> |
| <no_t_rev>false</no_t_rev> |
| <force_symmorphic>false</force_symmorphic> |
| <use_all_frac>false</use_all_frac> |
| </symmetry_flags> |
| </input> |
| <output> |
| <convergence_info> |
| <scf_conv> |
| <convergence_achieved>true</convergence_achieved> |
| <n_scf_steps>11</n_scf_steps> |
| <scf_error>1.218771132457331E-11</scf_error> |
| </scf_conv> |
| </convergence_info> |
| <algorithmic_info> |
| <real_space_q>false</real_space_q> |
| <real_space_beta>false</real_space_beta> |
| <uspp>false</uspp> |
| <paw>false</paw> |
| </algorithmic_info> |
| <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/"> |
| <species name="C"> |
| <mass>1.201100000000000E+01</mass> |
| <pseudo_file>C.upf</pseudo_file> |
| </species> |
| </atomic_species> |
| <atomic_structure nat="16" alat="4.76636150711855"> |
| <atomic_positions> |
| <atom name="C" index="1">-1.434552819993609E-02 2.842030670436452E-03 6.458251951920654E-03</atom> |
| <atom name="C" index="2">1.720617759236172E+00 1.703123676339258E+00 1.674261369724949E+00</atom> |
| <atom name="C" index="3">1.009400203612183E+01 1.012027553792363E+01 1.345635735868358E+01</atom> |
| <atom name="C" index="4">5.090099361124117E+00 5.077777994468370E+00 1.676297133955278E+00</atom> |
| <atom name="C" index="5">3.337952986924141E+00 2.558447990857696E-02 3.368162048244649E+00</atom> |
| <atom name="C" index="6">5.078881144608028E+00 1.655032952854273E+00 5.044163260047800E+00</atom> |
| <atom name="C" index="7">6.740752166792804E+00 3.371214342169101E+00 3.361821532833136E+00</atom> |
| <atom name="C" index="8">8.437586501909374E+00 5.035314704293253E+00 5.052799224104318E+00</atom> |
| <atom name="C" index="9">2.273257976938670E-03 3.380048022643700E+00 3.383774109849880E+00</atom> |
| <atom name="C" index="10">1.663910613427631E+00 5.026499250207537E+00 5.079634399074174E+00</atom> |
| <atom name="C" index="11">3.376606362302335E+00 6.726508729632606E+00 3.399639061682445E+00</atom> |
| <atom name="C" index="12">5.057675740202083E+00 8.448101830968417E+00 5.056765720800741E+00</atom> |
| <atom name="C" index="13">3.409269029444491E+00 3.403497672028948E+00 6.735948334678562E+00</atom> |
| <atom name="C" index="14">5.073849836469851E+00 5.067685644321982E+00 8.451679732082052E+00</atom> |
| <atom name="C" index="15">6.722418664544509E+00 6.753617568875473E+00 6.760654399229807E+00</atom> |
| <atom name="C" index="16">8.392580984551396E+00 8.403455998835517E+00 8.387280440890834E+00</atom> |
| </atomic_positions> |
| <cell> |
| <a1>0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00</a1> |
| <a2>6.740653075229095E+00 0.000000000000000E+00 6.740653075229095E+00</a2> |
| <a3>6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00</a3> |
| </cell> |
| </atomic_structure> |
| <symmetries> |
| <nsym>1</nsym> |
| <nrot>48</nrot> |
| <space_group>0</space_group> |
| <symmetry> |
| <info name="identity">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="16" nat="16"> |
| 1 2 3 4 5 6 |
| 7 8 |
| 9 10 11 12 13 14 |
| 15 16 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| </symmetry> |
| <symmetry> |
| <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>-9.626721878171855E+01</etot> |
| <eband>1.029836792548605E+01</eband> |
| <ehart>7.731187406371461E+00</ehart> |
| <vtxc>-3.815475312365619E+01</vtxc> |
| <etxc>-3.471212932064816E+01</etxc> |
| <ewald>-1.022770224796635E+02</ewald> |
| </total_energy> |
| <band_structure> |
| <lsda>false</lsda> |
| <noncolin>false</noncolin> |
| <spinorbit>false</spinorbit> |
| <nbnd>32</nbnd> |
| <nelec>6.400000000000000E+01</nelec> |
| <num_of_atomic_wfc>64</num_of_atomic_wfc> |
| <wf_collected>true</wf_collected> |
| <fermi_energy>4.980231454041207E-01</fermi_energy> |
| <highestOccupiedLevel>4.980231454041207E-01</highestOccupiedLevel> |
| <starting_k_points> |
| <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack> |
| </starting_k_points> |
| <nks>14</nks> |
| <occupations_kind>fixed</occupations_kind> |
| <ks_energies> |
| <k_point weight="7.407407407407407E-002">0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00</k_point> |
| <npw>4909</npw> |
| <eigenvalues size="32"> |
| -2.989900236568671E-01 -8.936466207403534E-02 -8.782677101889300E-02 |
| -8.586810179705640E-02 -8.468717163592254E-02 |
| -3.864438828762371E-03 -3.397062426205636E-03 -1.415305754763694E-03 |
| 1.629412385269983E-03 1.657978985430978E-02 |
| 2.052822837730250E-02 2.083234561671681E-02 2.281864740547888E-02 |
| 2.434742251934130E-02 2.569241474138625E-02 |
| 2.566963945069118E-01 2.569894036265136E-01 2.589898453801018E-01 |
| 2.595119903886169E-01 2.604451314582667E-01 |
| 2.610357753270113E-01 3.814539272846642E-01 3.821607271898281E-01 |
| 3.858759771544847E-01 3.869572257257433E-01 |
| 3.894793259404563E-01 3.918286746859223E-01 3.922987473698912E-01 |
| 3.933072852856191E-01 4.874452029019489E-01 |
| 4.899509219103264E-01 4.980231454041207E-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"> |
| -2.708431297932244E-01 -1.882656803986856E-01 -8.985730862477435E-02 |
| -8.784180457685646E-02 -8.602777471693958E-02 |
| -5.830767776931720E-02 -5.639160946756298E-02 -5.366802868313070E-02 |
| 4.660165918821885E-02 4.897911997966910E-02 |
| 5.179233133145862E-02 1.126200143496912E-01 1.150062968735927E-01 |
| 1.177396317740326E-01 1.458777441012438E-01 |
| 2.067373589516283E-01 2.089675042757122E-01 2.111336992943158E-01 |
| 2.819414805855347E-01 2.837892463601298E-01 |
| 2.847601422729166E-01 3.036525383645746E-01 3.071510146772244E-01 |
| 3.095880346152245E-01 3.423876837029307E-01 |
| 3.457768593224489E-01 3.465421853616037E-01 3.555661298823424E-01 |
| 4.022974738011618E-01 4.100070823425721E-01 |
| 4.508091174095255E-01 4.585026504271327E-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"> |
| -2.615026856023153E-01 -1.517005199615815E-01 -1.287083789073821E-01 |
| -1.283656836434913E-01 -1.253681034438155E-01 |
| -1.242466147881518E-01 3.749114184256251E-02 4.063694982601619E-02 |
| 4.164982434762970E-02 4.419715329988906E-02 |
| 1.005918255168899E-01 1.027354654486289E-01 1.039548975139190E-01 |
| 1.066097589201649E-01 2.016717275447033E-01 |
| 2.029594847432823E-01 2.045012834607674E-01 2.057531426974325E-01 |
| 2.269317572533373E-01 2.794429155898340E-01 |
| 2.814658860833545E-01 2.823708243264063E-01 2.853846355099828E-01 |
| 2.935507098543546E-01 2.978282471858668E-01 |
| 3.763785694607971E-01 3.795148771070037E-01 3.825530683107017E-01 |
| 3.863013520889549E-01 3.982035571770853E-01 |
| 3.991441460819969E-01 4.105069754035904E-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"> |
| -2.245377736834122E-01 -1.986540950474668E-01 -1.952884048238575E-01 |
| -1.184043317038795E-01 -1.152649940720271E-01 |
| -2.620903023809639E-02 -2.387737157531425E-02 -1.973414940774051E-02 |
| 5.919129884452089E-02 6.321081670731062E-02 |
| 8.742657482609942E-02 1.453565020752055E-01 1.706384751152797E-01 |
| 1.748526510916645E-01 1.987749393657092E-01 |
| 2.028770098363795E-01 2.210638632311417E-01 2.227741915738468E-01 |
| 2.231189789713092E-01 2.265392956045522E-01 |
| 2.721461869195679E-01 2.754574103059346E-01 2.801552355627903E-01 |
| 3.094166307129649E-01 3.124590136624886E-01 |
| 3.167992803153769E-01 3.205056198337736E-01 3.489354743031048E-01 |
| 3.540163908622299E-01 3.634408620391865E-01 |
| 3.666871954363842E-01 4.439689392638120E-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"> |
| -2.708662087781315E-01 -1.881901842981849E-01 -8.946028405579051E-02 |
| -8.761834020401056E-02 -8.639418569553570E-02 |
| -5.836322468798281E-02 -5.572183348086347E-02 -5.481727899371363E-02 |
| 4.678700007521652E-02 4.893276904411432E-02 |
| 5.145477360452914E-02 1.129117592301410E-01 1.156469363690958E-01 |
| 1.174263932348222E-01 1.459673733865782E-01 |
| 2.073170783034189E-01 2.091521427304496E-01 2.105876166614392E-01 |
| 2.813090501159887E-01 2.837307096502859E-01 |
| 2.849280402139624E-01 3.046441189258518E-01 3.072053813442260E-01 |
| 3.089000854008128E-01 3.432056453802574E-01 |
| 3.459189284631049E-01 3.472418108981327E-01 3.531756300024338E-01 |
| 4.019714831296190E-01 4.099598959803268E-01 |
| 4.513323465446978E-01 4.584838078572786E-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"> |
| -2.708511899756256E-01 -1.882654163381371E-01 -8.973447595425560E-02 |
| -8.728238952745927E-02 -8.599253533256088E-02 |
| -5.824980706554624E-02 -5.559496230976777E-02 -5.406364387120951E-02 |
| 4.619372500048233E-02 4.775829801027460E-02 |
| 4.980619529374133E-02 1.111067608574217E-01 1.138069200087947E-01 |
| 1.156488986108793E-01 1.480988185100872E-01 |
| 2.106906193368328E-01 2.124610761447920E-01 2.134695204954496E-01 |
| 2.807343991043512E-01 2.813380906816426E-01 |
| 2.834777882510359E-01 3.086281380507236E-01 3.107802589762340E-01 |
| 3.120740540801955E-01 3.413003908922250E-01 |
| 3.421208546861839E-01 3.448642788637759E-01 3.570440643492014E-01 |
| 4.028852599535027E-01 4.057755665565094E-01 |
| 4.519483935614447E-01 4.539410609569526E-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"> |
| -2.708438281804775E-01 -1.882573006466000E-01 -9.028738737902478E-02 |
| -8.748349878385522E-02 -8.631681183217929E-02 |
| -5.868210431842752E-02 -5.535377746063661E-02 -5.428278172792929E-02 |
| 4.766856599599201E-02 4.861075915315131E-02 |
| 5.205123956020294E-02 1.133827103698405E-01 1.159162251520072E-01 |
| 1.179642083420429E-01 1.452062015767655E-01 |
| 2.057127833012890E-01 2.083254918154272E-01 2.092512641420877E-01 |
| 2.822024477399658E-01 2.844232191575723E-01 |
| 2.853315357633852E-01 3.031321675732447E-01 3.058813602372134E-01 |
| 3.079428215415782E-01 3.434861739658283E-01 |
| 3.472013620331701E-01 3.473569249522596E-01 3.540050204686008E-01 |
| 4.034903239634877E-01 4.092275493493570E-01 |
| 4.523130156741444E-01 4.588612191316166E-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"> |
| -2.614901980987387E-01 -1.517003822985742E-01 -1.294688186556623E-01 |
| -1.275565988277863E-01 -1.268638975438052E-01 |
| -1.228361392838747E-01 3.850615216084820E-02 4.080961888183515E-02 |
| 4.170892749834446E-02 4.327583162354096E-02 |
| 1.002251174661088E-01 1.021275514852825E-01 1.039313990054318E-01 |
| 1.073940613611813E-01 2.015822052692802E-01 |
| 2.029132790828519E-01 2.043592599238358E-01 2.056057690053024E-01 |
| 2.268509421164824E-01 2.783343916763240E-01 |
| 2.809100096931619E-01 2.828619791326967E-01 2.860769238964851E-01 |
| 2.949475763760434E-01 2.970798424432881E-01 |
| 3.782981967151278E-01 3.797606410613982E-01 3.830738370701576E-01 |
| 3.850666755610124E-01 3.956274808918758E-01 |
| 4.003417176929130E-01 4.108559057390271E-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"> |
| -2.614952320361429E-01 -1.516874333057741E-01 -1.292884768778747E-01 |
| -1.280582974358395E-01 -1.255619790807347E-01 |
| -1.238581561280663E-01 3.810245470121405E-02 4.087979714927820E-02 |
| 4.229572812967248E-02 4.318501281222967E-02 |
| 1.003896030706738E-01 1.023083264863089E-01 1.043870660126052E-01 |
| 1.065065295797086E-01 2.014577853872789E-01 |
| 2.024168857273397E-01 2.047052695498106E-01 2.056741299711556E-01 |
| 2.267942423278755E-01 2.786131466526339E-01 |
| 2.807709616460262E-01 2.833118527994092E-01 2.851884656810448E-01 |
| 2.956963280724005E-01 2.966344278781989E-01 |
| 3.794157079226358E-01 3.805792245658199E-01 3.824769829836985E-01 |
| 3.845685691974502E-01 3.963001688817742E-01 |
| 3.985146884168311E-01 4.115262326101079E-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"> |
| -2.247391096730769E-01 -1.986287425994613E-01 -1.949382821148211E-01 |
| -1.181152826848691E-01 -1.156011893370830E-01 |
| -2.711634640917280E-02 -2.189944453421070E-02 -1.979255205330496E-02 |
| 5.763795594687549E-02 5.938059842499768E-02 |
| 8.971267373142700E-02 1.465081040262025E-01 1.676639646369247E-01 |
| 1.710640185826997E-01 2.034968481868375E-01 |
| 2.060228991431238E-01 2.207190836255995E-01 2.222704698465215E-01 |
| 2.241869854291548E-01 2.292027644167091E-01 |
| 2.713413578742500E-01 2.726137148890252E-01 2.840008555724559E-01 |
| 3.133814364028550E-01 3.148383947700352E-01 |
| 3.163932576923536E-01 3.183834598633454E-01 3.450807314901846E-01 |
| 3.516013247975025E-01 3.642254696875755E-01 |
| 3.693055340438034E-01 4.385794675502303E-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"> |
| -2.246704964188200E-01 -1.974043573328553E-01 -1.963418324845677E-01 |
| -1.178480427185477E-01 -1.160122268654155E-01 |
| -2.713076376823507E-02 -2.277808432076930E-02 -1.958600281799775E-02 |
| 5.931646094592437E-02 6.300243059194779E-02 |
| 8.695818723984874E-02 1.454845309998435E-01 1.714992125746454E-01 |
| 1.741225103940910E-01 2.003837711687364E-01 |
| 2.016769990503425E-01 2.191850932944289E-01 2.219742711543208E-01 |
| 2.252264034332812E-01 2.276130182089065E-01 |
| 2.708973851268969E-01 2.755292097161727E-01 2.804359374929618E-01 |
| 3.110288231330545E-01 3.118466344751047E-01 |
| 3.158869182753645E-01 3.200663411130055E-01 3.504286671639223E-01 |
| 3.530255371775484E-01 3.642266403179009E-01 |
| 3.655532344780248E-01 4.442129589700020E-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"> |
| -2.246375844565168E-01 -1.973946479611701E-01 -1.964217685349732E-01 |
| -1.179676995903897E-01 -1.155947316157125E-01 |
| -2.705236067714487E-02 -2.131675939088944E-02 -2.035633108329010E-02 |
| 5.788999448316644E-02 5.918821458000986E-02 |
| 8.986176905083468E-02 1.463542498620435E-01 1.673902356627989E-01 |
| 1.711272201667380E-01 2.039119163326858E-01 |
| 2.050179733679911E-01 2.207808071909713E-01 2.224384869664004E-01 |
| 2.254651689466140E-01 2.277292027156520E-01 |
| 2.708876317800871E-01 2.727164069837342E-01 2.839780367332456E-01 |
| 3.124465850800291E-01 3.153578449356369E-01 |
| 3.169251102878750E-01 3.189951539497821E-01 3.473514146399560E-01 |
| 3.500413198898843E-01 3.644060437072588E-01 |
| 3.692419845281585E-01 4.382107675402064E-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"> |
| -2.246735813439566E-01 -1.980578199140513E-01 -1.956584022389115E-01 |
| -1.176847537856985E-01 -1.161438767235481E-01 |
| -2.763039805026440E-02 -2.215236167685500E-02 -1.949559021648267E-02 |
| 5.806398023531144E-02 6.295500283883404E-02 |
| 8.761448949086589E-02 1.458675957462869E-01 1.706164257618393E-01 |
| 1.729868460516672E-01 2.013656615590834E-01 |
| 2.027193271440084E-01 2.187509439523352E-01 2.220935817921102E-01 |
| 2.250838166356101E-01 2.286017343308521E-01 |
| 2.701224912898481E-01 2.751572239071182E-01 2.815673357720202E-01 |
| 3.110824154501360E-01 3.128917219670870E-01 |
| 3.168493334237518E-01 3.193887858399502E-01 3.481552332381301E-01 |
| 3.532449525938745E-01 3.651785617754109E-01 |
| 3.660977135664631E-01 4.426521677461652E-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"> |
| -2.246238397884883E-01 -1.979256005454778E-01 -1.959012470552949E-01 |
| -1.179127377688389E-01 -1.157214165387116E-01 |
| -2.700009994918531E-02 -2.232040904936801E-02 -1.957197386236451E-02 |
| 5.860205552912166E-02 5.984354720842277E-02 |
| 8.906793198721152E-02 1.460661866040447E-01 1.690396683691547E-01 |
| 1.714164804236560E-01 2.017896516955550E-01 |
| 2.050173235280369E-01 2.199099003003216E-01 2.229916683261782E-01 |
| 2.246443374380481E-01 2.284279571968650E-01 |
| 2.716358393840022E-01 2.727551102564506E-01 2.826279544001800E-01 |
| 3.129628785353539E-01 3.140484486014146E-01 |
| 3.172108452797773E-01 3.186133015611533E-01 3.485565190584226E-01 |
| 3.509720085817885E-01 3.629084277632418E-01 |
| 3.693354373040536E-01 4.398336437241664E-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"> |
| 1.336594694830909E-02 -1.586271802653202E-04 -2.111268998000208E-03 |
| -1.969111253872453E-02 -1.181953641262379E-03 2.527770402550525E-03 |
| 1.629728458659568E-02 3.222519810242671E-03 9.540839924916285E-03 |
| -1.987173410666498E-02 -7.601172468481470E-03 9.653448708303087E-03 |
| 1.799749980225101E-02 -1.168590683170031E-02 2.983338329989595E-03 |
| -1.158188844824705E-02 2.026655961250714E-02 3.169667005827361E-03 |
| 4.672139461432283E-03 -6.506035654223476E-03 -4.396315378706087E-03 |
| -1.408893624767006E-02 1.308068032967104E-02 -2.539890771309776E-03 |
| 2.783130069112580E-03 -3.632515280178163E-03 -3.498652553478641E-03 |
| 1.701835949337923E-02 1.448294918995972E-02 -5.031297648064528E-03 |
| -7.278499704524067E-03 5.886325779427245E-03 -1.499148105478561E-02 |
| -5.730386897265125E-03 -1.129627214733434E-02 -1.304054529060704E-03 |
| -1.423753135442984E-02 -2.174211577634413E-02 4.628829661663400E-03 |
| -1.058837321341154E-02 9.726279050891465E-04 -7.079516383917493E-03 |
| 6.642438736188077E-03 -6.585796806065644E-03 -1.129559169985052E-02 |
| 2.429166341366925E-02 1.247873315895827E-02 1.974417498392330E-02 |
| </forces> |
| </output> |
| <exit_status>0</exit_status> |
| <timing_info> |
| <total label="PWSCF"> |
| <cpu>9.636856000000000E+00</cpu> |
| <wall>1.097146296501160E+01</wall> |
| </total> |
| <partial label="init_run" calls="1"> |
| <cpu>3.803870000000000E-01</cpu> |
| <wall>4.731411933898926E-01</wall> |
| </partial> |
| <partial label="hinit0" calls="1"> |
| <cpu>9.878999999999999E-03</cpu> |
| <wall>1.302504539489746E-02</wall> |
| </partial> |
| <partial label="init_vloc" calls="1"> |
| <cpu>1.246999999999998E-03</cpu> |
| <wall>1.247882843017578E-03</wall> |
| </partial> |
| <partial label="init_us_1" calls="1"> |
| <cpu>3.157000000000000E-03</cpu> |
| <wall>3.859996795654297E-03</wall> |
| </partial> |
| <partial label="fft" calls="130"> |
| <cpu>3.276699999999799E-02</cpu> |
| <wall>3.870820999145508E-02</wall> |
| </partial> |
| <partial label="fft_scatter" calls="39427"> |
| <cpu>2.509006000000048E+00</cpu> |
| <wall>3.121494770050049E+00</wall> |
| </partial> |
| <partial label="potinit" calls="1"> |
| <cpu>7.947999999999997E-03</cpu> |
| <wall>9.626150131225586E-03</wall> |
| </partial> |
| <partial label="v_of_rho" calls="12"> |
| <cpu>5.730600000000230E-02</cpu> |
| <wall>6.493186950683594E-02</wall> |
| </partial> |
| <partial label="v_xc" calls="13"> |
| <cpu>5.927400000000027E-02</cpu> |
| <wall>6.700086593627930E-02</wall> |
| </partial> |
| <partial label="v_h" calls="12"> |
| <cpu>2.874000000002042E-03</cpu> |
| <wall>3.741502761840820E-03</wall> |
| </partial> |
| <partial label="wfcinit" calls="1"> |
| <cpu>3.561720000000000E-01</cpu> |
| <wall>4.437489509582520E-01</wall> |
| </partial> |
| <partial label="init_us_2" calls="336"> |
| <cpu>1.527760000000047E-01</cpu> |
| <wall>1.665441989898682E-01</wall> |
| </partial> |
| <partial label="init_us_2:cp" calls="336"> |
| <cpu>1.508380000000020E-01</cpu> |
| <wall>1.647624969482422E-01</wall> |
| </partial> |
| <partial label="wfcinit:atom" calls="14"> |
| <cpu>3.180000000000016E-03</cpu> |
| <wall>6.011247634887695E-03</wall> |
| </partial> |
| <partial label="atomic_wfc" calls="14"> |
| <cpu>3.136999999999945E-03</cpu> |
| <wall>5.943536758422852E-03</wall> |
| </partial> |
| <partial label="wfcinit:wfcr" calls="14"> |
| <cpu>3.389020000000001E-01</cpu> |
| <wall>4.152004718780518E-01</wall> |
| </partial> |
| <partial label="wfcrot" calls="14"> |
| <cpu>3.388330000000000E-01</cpu> |
| <wall>4.151284694671631E-01</wall> |
| </partial> |
| <partial label="rotwfck" calls="14"> |
| <cpu>3.386629999999999E-01</cpu> |
| <wall>4.149203300476074E-01</wall> |
| </partial> |
| <partial label="rotwfck:hpsi" calls="14"> |
| <cpu>2.755579999999999E-01</cpu> |
| <wall>3.495566844940186E-01</wall> |
| </partial> |
| <partial label="h_psi_bgrp" calls="735"> |
| <cpu>6.141254000000016E+00</cpu> |
| <wall>7.242747306823730E+00</wall> |
| </partial> |
| <partial label="h_psi" calls="735"> |
| <cpu>6.137437000000006E+00</cpu> |
| <wall>7.239003896713257E+00</wall> |
| </partial> |
| <partial label="h_psi:pot" calls="735"> |
| <cpu>6.099897000000001E+00</cpu> |
| <wall>7.196465969085693E+00</wall> |
| </partial> |
| <partial label="vloc_psi" calls="735"> |
| <cpu>4.555976000000003E+00</cpu> |
| <wall>5.581330537796021E+00</wall> |
| </partial> |
| <partial label="fftw" calls="39286"> |
| <cpu>4.834504000000033E+00</cpu> |
| <wall>5.927334308624268E+00</wall> |
| </partial> |
| <partial label="h_psi:calbec" calls="735"> |
| <cpu>7.046519999999941E-01</cpu> |
| <wall>7.639124393463135E-01</wall> |
| </partial> |
| <partial label="calbec" calls="791"> |
| <cpu>7.569220000000083E-01</cpu> |
| <wall>8.181610107421875E-01</wall> |
| </partial> |
| <partial label="add_vuspsi" calls="735"> |
| <cpu>8.309800000000145E-01</cpu> |
| <wall>8.433375358581543E-01</wall> |
| </partial> |
| <partial label="rotwfck:hc" calls="14"> |
| <cpu>3.367800000000004E-02</cpu> |
| <wall>3.470373153686523E-02</wall> |
| </partial> |
| <partial label="rotwfck:diag" calls="14"> |
| <cpu>1.945200000000002E-02</cpu> |
| <wall>1.974582672119141E-02</wall> |
| </partial> |
| <partial label="cdiaghg" calls="721"> |
| <cpu>6.942079999999766E-01</cpu> |
| <wall>7.019131183624268E-01</wall> |
| </partial> |
| <partial label="rotwfck:evc" calls="14"> |
| <cpu>9.753999999999985E-03</cpu> |
| <wall>1.066946983337402E-02</wall> |
| </partial> |
| <partial label="electrons" calls="1"> |
| <cpu>9.117597000000000E+00</cpu> |
| <wall>1.034915709495544E+01</wall> |
| </partial> |
| <partial label="c_bands" calls="11"> |
| <cpu>8.277581000000001E+00</cpu> |
| <wall>9.347337722778320E+00</wall> |
| </partial> |
| <partial label="cegterg" calls="154"> |
| <cpu>7.928581999999992E+00</cpu> |
| <wall>8.990128278732300E+00</wall> |
| </partial> |
| <partial label="cegterg:init" calls="154"> |
| <cpu>1.430739999999968E-01</cpu> |
| <wall>1.462256908416748E-01</wall> |
| </partial> |
| <partial label="cegterg:upda" calls="567"> |
| <cpu>1.597180000000105E-01</cpu> |
| <wall>1.633589267730713E-01</wall> |
| </partial> |
| <partial label="g_psi" calls="567"> |
| <cpu>1.876699999999687E-02</cpu> |
| <wall>1.929521560668945E-02</wall> |
| </partial> |
| <partial label="cegterg:over" calls="567"> |
| <cpu>5.207470000000054E-01</cpu> |
| <wall>5.352594852447510E-01</wall> |
| </partial> |
| <partial label="cegterg:diag" calls="707"> |
| <cpu>6.793620000000153E-01</cpu> |
| <wall>6.858065128326416E-01</wall> |
| </partial> |
| <partial label="cegterg:last" calls="434"> |
| <cpu>3.633620000000164E-01</cpu> |
| <wall>3.669748306274414E-01</wall> |
| </partial> |
| <partial label="sum_band" calls="11"> |
| <cpu>7.670099999999991E-01</cpu> |
| <wall>9.202256202697754E-01</wall> |
| </partial> |
| <partial label="sum_band:wei" calls="11"> |
| <cpu>6.599999999856720E-05</cpu> |
| <wall>6.842613220214844E-05</wall> |
| </partial> |
| <partial label="sum_band:loo" calls="11"> |
| <cpu>7.613320000000012E-01</cpu> |
| <wall>9.138021469116211E-01</wall> |
| </partial> |
| <partial label="sum_band:buf" calls="154"> |
| <cpu>1.047999999999583E-02</cpu> |
| <wall>1.262617111206055E-02</wall> |
| </partial> |
| <partial label="sum_band:ini" calls="154"> |
| <cpu>6.405900000000564E-02</cpu> |
| <wall>7.090592384338379E-02</wall> |
| </partial> |
| <partial label="ffts" calls="11"> |
| <cpu>2.506999999999593E-03</cpu> |
| <wall>2.747058868408203E-03</wall> |
| </partial> |
| <partial label="sum_band:sym" calls="11"> |
| <cpu>2.041000000000182E-03</cpu> |
| <wall>2.467632293701172E-03</wall> |
| </partial> |
| <partial label="mix_rho" calls="11"> |
| <cpu>1.348999999999734E-02</cpu> |
| <wall>1.497173309326172E-02</wall> |
| </partial> |
| <partial label="ions" calls="1"> |
| <cpu>1.142409999999998E-01</cpu> |
| <wall>1.172618865966797E-01</wall> |
| </partial> |
| <partial label="forces" calls="1"> |
| <cpu>1.142339999999997E-01</cpu> |
| <wall>1.172540187835693E-01</wall> |
| </partial> |
| <partial label="frc_us" calls="1"> |
| <cpu>9.821299999999944E-02</cpu> |
| <wall>1.002249717712402E-01</wall> |
| </partial> |
| <partial label="frc_lc" calls="1"> |
| <cpu>1.726000000001449E-03</cpu> |
| <wall>1.730918884277344E-03</wall> |
| </partial> |
| <partial label="frc_cc" calls="1"> |
| <cpu>8.852999999998445E-03</cpu> |
| <wall>9.860992431640625E-03</wall> |
| </partial> |
| <partial label="frc_scc" calls="1"> |
| <cpu>4.373000000001070E-03</cpu> |
| <wall>4.367828369140625E-03</wall> |
| </partial> |
| </timing_info> |
| <closed DATE=" 3 Mar 2026" TIME="13: 4:24"></closed> |
| </qes:espresso> |
|
|
