| <?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: 6:27">This run was terminated on: 13: 6:27 3 Mar 2026</created> |
| <job></job> |
| </general_info> |
| <parallel_info> |
| <nprocs>8</nprocs> |
| <nthreads>1</nthreads> |
| <ntasks>1</ntasks> |
| <nbgrp>1</nbgrp> |
| <npool>1</npool> |
| <ndiag>8</ndiag> |
| </parallel_info> |
| <input> |
| <control_variables> |
| <title></title> |
| <calculation>scf</calculation> |
| <restart_mode>from_scratch</restart_mode> |
| <prefix>diamond</prefix> |
| <pseudo_dir>../../../../pseudos</pseudo_dir> |
| <outdir>./</outdir> |
| <stress>false</stress> |
| <forces>true</forces> |
| <wf_collect>true</wf_collect> |
| <disk_io>low</disk_io> |
| <max_seconds>10000000</max_seconds> |
| <nstep>1</nstep> |
| <etot_conv_thr>5.000000000000000E-05</etot_conv_thr> |
| <forc_conv_thr>5.000000000000000E-04</forc_conv_thr> |
| <press_conv_thr>5.000000000000000E-01</press_conv_thr> |
| <verbosity>low</verbosity> |
| <print_every>100000</print_every> |
| <fcp>false</fcp> |
| <rism>false</rism> |
| </control_variables> |
| <atomic_species ntyp="1"> |
| <species name="C"> |
| <mass>1.201100000000000E+01</mass> |
| <pseudo_file>C.upf</pseudo_file> |
| </species> |
| </atomic_species> |
| <atomic_structure nat="16" alat="9.53272299824090"> |
| <atomic_positions> |
| <atom name="C" index="1">-1.158002795210974E-02 -7.326497645513529E-03 5.402072961233568E-03</atom> |
| <atom name="C" index="2">1.691483586134954E+00 1.697607951949747E+00 1.723150629071397E+00</atom> |
| <atom name="C" index="3">1.010763579486120E+01 1.009589398128608E+01 1.345524079470497E+01</atom> |
| <atom name="C" index="4">5.041677230525467E+00 5.054863797360118E+00 1.719075497515970E+00</atom> |
| <atom name="C" index="5">3.360545101688789E+00 4.228979378633860E-03 3.370016189858180E+00</atom> |
| <atom name="C" index="6">5.077947184537009E+00 1.732915370933974E+00 5.045457840548847E+00</atom> |
| <atom name="C" index="7">6.731404010239071E+00 3.390058318462949E+00 3.383212419216795E+00</atom> |
| <atom name="C" index="8">8.460714054755201E+00 5.066524449872704E+00 5.048700169930682E+00</atom> |
| <atom name="C" index="9">1.116175861916759E-02 3.391277998781814E+00 3.385831403712650E+00</atom> |
| <atom name="C" index="10">1.694749358679085E+00 5.075647036659193E+00 5.077586290631944E+00</atom> |
| <atom name="C" index="11">3.396445557108952E+00 6.752911915425139E+00 3.367168463598781E+00</atom> |
| <atom name="C" index="12">5.058262293282414E+00 8.448616059133071E+00 5.040051959651137E+00</atom> |
| <atom name="C" index="13">3.377293453436599E+00 3.362893511334935E+00 6.741196273655643E+00</atom> |
| <atom name="C" index="14">5.079649045219101E+00 5.059101055426861E+00 8.426693867618779E+00</atom> |
| <atom name="C" index="15">6.714955518519433E+00 6.754755223798081E+00 6.752850958411915E+00</atom> |
| <atom name="C" index="16">8.466695933618736E+00 8.420000178331726E+00 8.429957685023005E+00</atom> |
| </atomic_positions> |
| <cell> |
| <a1>0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00</a1> |
| <a2>6.740653075229095E+00 0.000000000000000E+00 6.740653075229095E+00</a2> |
| <a3>6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00</a3> |
| </cell> |
| </atomic_structure> |
| <dft> |
| <functional>PBE</functional> |
| </dft> |
| <spin> |
| <lsda>false</lsda> |
| <noncolin>false</noncolin> |
| <spinorbit>false</spinorbit> |
| </spin> |
| <bands> |
| <tot_charge>0.000000000000000E+00</tot_charge> |
| <occupations>fixed</occupations> |
| </bands> |
| <basis> |
| <gamma_only>false</gamma_only> |
| <ecutwfc>3.000000000000000E+01</ecutwfc> |
| <ecutrho>1.200000000000000E+02</ecutrho> |
| </basis> |
| <electron_control> |
| <diagonalization>davidson</diagonalization> |
| <mixing_mode>plain</mixing_mode> |
| <mixing_beta>7.000000000000000E-01</mixing_beta> |
| <conv_thr>5.000000000000000E-11</conv_thr> |
| <mixing_ndim>8</mixing_ndim> |
| <max_nstep>100</max_nstep> |
| <exx_nstep>100</exx_nstep> |
| <real_space_q>false</real_space_q> |
| <real_space_beta>false</real_space_beta> |
| <tq_smoothing>false</tq_smoothing> |
| <tbeta_smoothing>false</tbeta_smoothing> |
| <diago_thr_init>0.000000000000000E+00</diago_thr_init> |
| <diago_full_acc>false</diago_full_acc> |
| <diago_cg_maxiter>20</diago_cg_maxiter> |
| <diago_ppcg_maxiter>20</diago_ppcg_maxiter> |
| <diago_rmm_ndim>4</diago_rmm_ndim> |
| <diago_gs_nblock>16</diago_gs_nblock> |
| <diago_rmm_conv>false</diago_rmm_conv> |
| </electron_control> |
| <k_points_IBZ> |
| <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack> |
| </k_points_IBZ> |
| <ion_control> |
| <ion_dynamics>none</ion_dynamics> |
| <upscale>1.000000000000000E+02</upscale> |
| <remove_rigid_rot>false</remove_rigid_rot> |
| <refold_pos>false</refold_pos> |
| </ion_control> |
| <cell_control> |
| <cell_dynamics>none</cell_dynamics> |
| <pressure>0.000000000000000E+00</pressure> |
| <wmass>1.921760000000000E+02</wmass> |
| <cell_do_free>all</cell_do_free> |
| </cell_control> |
| <symmetry_flags> |
| <nosym>false</nosym> |
| <nosym_evc>false</nosym_evc> |
| <noinv>false</noinv> |
| <no_t_rev>false</no_t_rev> |
| <force_symmorphic>false</force_symmorphic> |
| <use_all_frac>false</use_all_frac> |
| </symmetry_flags> |
| </input> |
| <output> |
| <convergence_info> |
| <scf_conv> |
| <convergence_achieved>true</convergence_achieved> |
| <n_scf_steps>9</n_scf_steps> |
| <scf_error>2.514510546778077E-11</scf_error> |
| </scf_conv> |
| </convergence_info> |
| <algorithmic_info> |
| <real_space_q>false</real_space_q> |
| <real_space_beta>false</real_space_beta> |
| <uspp>false</uspp> |
| <paw>false</paw> |
| </algorithmic_info> |
| <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/"> |
| <species name="C"> |
| <mass>1.201100000000000E+01</mass> |
| <pseudo_file>C.upf</pseudo_file> |
| </species> |
| </atomic_species> |
| <atomic_structure nat="16" alat="4.76636150711855"> |
| <atomic_positions> |
| <atom name="C" index="1">-1.158002795210974E-02 -7.326497645513529E-03 5.402072961233568E-03</atom> |
| <atom name="C" index="2">1.691483586134954E+00 1.697607951949747E+00 1.723150629071397E+00</atom> |
| <atom name="C" index="3">1.010763579486120E+01 1.009589398128608E+01 1.345524079470497E+01</atom> |
| <atom name="C" index="4">5.041677230525467E+00 5.054863797360118E+00 1.719075497515970E+00</atom> |
| <atom name="C" index="5">3.360545101688789E+00 4.228979378633860E-03 3.370016189858180E+00</atom> |
| <atom name="C" index="6">5.077947184537009E+00 1.732915370933974E+00 5.045457840548847E+00</atom> |
| <atom name="C" index="7">6.731404010239071E+00 3.390058318462949E+00 3.383212419216795E+00</atom> |
| <atom name="C" index="8">8.460714054755201E+00 5.066524449872704E+00 5.048700169930682E+00</atom> |
| <atom name="C" index="9">1.116175861916759E-02 3.391277998781814E+00 3.385831403712650E+00</atom> |
| <atom name="C" index="10">1.694749358679085E+00 5.075647036659193E+00 5.077586290631944E+00</atom> |
| <atom name="C" index="11">3.396445557108952E+00 6.752911915425139E+00 3.367168463598781E+00</atom> |
| <atom name="C" index="12">5.058262293282414E+00 8.448616059133071E+00 5.040051959651137E+00</atom> |
| <atom name="C" index="13">3.377293453436599E+00 3.362893511334935E+00 6.741196273655643E+00</atom> |
| <atom name="C" index="14">5.079649045219101E+00 5.059101055426861E+00 8.426693867618779E+00</atom> |
| <atom name="C" index="15">6.714955518519433E+00 6.754755223798081E+00 6.752850958411915E+00</atom> |
| <atom name="C" index="16">8.466695933618736E+00 8.420000178331726E+00 8.429957685023005E+00</atom> |
| </atomic_positions> |
| <cell> |
| <a1>0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00</a1> |
| <a2>6.740653075229095E+00 0.000000000000000E+00 6.740653075229095E+00</a2> |
| <a3>6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00</a3> |
| </cell> |
| </atomic_structure> |
| <symmetries> |
| <nsym>1</nsym> |
| <nrot>48</nrot> |
| <space_group>0</space_group> |
| <symmetry> |
| <info name="identity">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="16" nat="16"> |
| 1 2 3 4 5 6 |
| 7 8 |
| 9 10 11 12 13 14 |
| 15 16 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 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>-9.626888319727055E+01</etot> |
| <eband>1.029859114482035E+01</eband> |
| <ehart>7.729161165750776E+00</ehart> |
| <vtxc>-3.815467346547015E+01</vtxc> |
| <etxc>-3.471205049858624E+01</etxc> |
| <ewald>-1.022809209444696E+02</ewald> |
| </total_energy> |
| <band_structure> |
| <lsda>false</lsda> |
| <noncolin>false</noncolin> |
| <spinorbit>false</spinorbit> |
| <nbnd>32</nbnd> |
| <nelec>6.400000000000000E+01</nelec> |
| <num_of_atomic_wfc>64</num_of_atomic_wfc> |
| <wf_collected>true</wf_collected> |
| <fermi_energy>4.983631504563877E-01</fermi_energy> |
| <highestOccupiedLevel>4.983631504563877E-01</highestOccupiedLevel> |
| <starting_k_points> |
| <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"> |
| -2.989221023348412E-01 -8.888512572863262E-02 -8.831992468869782E-02 |
| -8.679650701448195E-02 -8.330890824541436E-02 |
| -4.484656305444266E-03 -1.974256591093427E-03 -4.642675388182970E-04 |
| 1.332384321860667E-03 1.764286540657041E-02 |
| 1.946535318873005E-02 2.151047002255344E-02 2.193095382284150E-02 |
| 2.386536602718099E-02 2.475833919243339E-02 |
| 2.564501750162415E-01 2.573838316053252E-01 2.592596562585887E-01 |
| 2.596071300253982E-01 2.601141405817457E-01 |
| 2.613135502871974E-01 3.820599233709369E-01 3.829314196337424E-01 |
| 3.844740715145595E-01 3.865164375327993E-01 |
| 3.888588900745332E-01 3.910791234535969E-01 3.923889962854352E-01 |
| 3.951678447716652E-01 4.860741919928219E-01 |
| 4.901549010091613E-01 4.983631504563877E-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"> |
| -2.707680682475341E-01 -1.881820155567299E-01 -8.978639182455794E-02 |
| -8.770145594399545E-02 -8.572860559667016E-02 |
| -5.849340879565356E-02 -5.621055392386465E-02 -5.442976418064636E-02 |
| 4.739757119599196E-02 4.947215538605534E-02 |
| 5.171836593661846E-02 1.134760234030692E-01 1.160103803275267E-01 |
| 1.180104770407225E-01 1.451516774062686E-01 |
| 2.060859656912615E-01 2.082630832515067E-01 2.092519020247960E-01 |
| 2.826206151256719E-01 2.840454518055351E-01 |
| 2.857779084427278E-01 3.029781125685930E-01 3.063904288025220E-01 |
| 3.074993901280824E-01 3.444655920897213E-01 |
| 3.462881923464673E-01 3.472042009727944E-01 3.527445300886813E-01 |
| 4.033180276248194E-01 4.099150566178744E-01 |
| 4.517296788857928E-01 4.588845119986510E-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"> |
| -2.614123911738159E-01 -1.513029912225543E-01 -1.298691598365626E-01 |
| -1.280862726263015E-01 -1.253047708438849E-01 |
| -1.235901702091116E-01 3.774031804376433E-02 4.112110478476798E-02 |
| 4.215301924248482E-02 4.348468546960202E-02 |
| 9.956590686927344E-02 1.024187736375152E-01 1.048044324527461E-01 |
| 1.067845108057821E-01 2.020408695822523E-01 |
| 2.031299421945284E-01 2.043119523734792E-01 2.055139637591957E-01 |
| 2.269302304447118E-01 2.783411952886007E-01 |
| 2.812639427194883E-01 2.833327033923002E-01 2.859573258046439E-01 |
| 2.937861757758768E-01 2.974790115036946E-01 |
| 3.775696535217055E-01 3.798176358956822E-01 3.825295152750493E-01 |
| 3.872788124905521E-01 3.942039483867540E-01 |
| 4.006708495306655E-01 4.099206846796479E-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"> |
| -2.244367755334720E-01 -1.984375483699138E-01 -1.952984042026725E-01 |
| -1.181851916598147E-01 -1.156445869013874E-01 |
| -2.568908804428451E-02 -2.270077028198769E-02 -2.131046343998076E-02 |
| 6.030763555228932E-02 6.305532907240853E-02 |
| 8.661832009004547E-02 1.454475215610569E-01 1.716033067145666E-01 |
| 1.753373216985992E-01 1.999747783982093E-01 |
| 2.010182898917441E-01 2.212661964855574E-01 2.224064482094834E-01 |
| 2.238463105232032E-01 2.259129053537576E-01 |
| 2.731433138719344E-01 2.753734587431470E-01 2.786307762126804E-01 |
| 3.097740768066255E-01 3.118215010189797E-01 |
| 3.159601328224380E-01 3.208650152775857E-01 3.490073988859276E-01 |
| 3.554040141846412E-01 3.633733300611508E-01 |
| 3.645028304983118E-01 4.451761668771245E-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"> |
| -2.707609115887313E-01 -1.882470162208064E-01 -8.949751493652124E-02 |
| -8.780921628845050E-02 -8.489668154836937E-02 |
| -5.811993947554174E-02 -5.655786916363187E-02 -5.381929351879614E-02 |
| 4.614059532478768E-02 4.839026091666156E-02 |
| 4.981107652690368E-02 1.113714011623591E-01 1.133598711509567E-01 |
| 1.154186951555121E-01 1.480423950441379E-01 |
| 2.106466019661831E-01 2.120231928898077E-01 2.139737654175002E-01 |
| 2.806890873670168E-01 2.818504392571350E-01 |
| 2.838872045198757E-01 3.076893873231340E-01 3.098678950037056E-01 |
| 3.131732535811204E-01 3.411321370872229E-01 |
| 3.423431291544261E-01 3.440366359266123E-01 3.577727019165974E-01 |
| 4.032269402172730E-01 4.066433911309658E-01 |
| 4.502176416592601E-01 4.539091788175238E-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"> |
| -2.707701141191348E-01 -1.881925930715329E-01 -8.896758775941918E-02 |
| -8.837954869902662E-02 -8.547218108265264E-02 |
| -5.767290589516132E-02 -5.669522589127052E-02 -5.450667906467911E-02 |
| 4.660606292718059E-02 4.905790860528992E-02 |
| 5.110515550310620E-02 1.126132974084537E-01 1.152944856080890E-01 |
| 1.163858203012331E-01 1.464060460975271E-01 |
| 2.079320407596131E-01 2.099799496786205E-01 2.113222133856748E-01 |
| 2.812015189558149E-01 2.839940731601146E-01 |
| 2.844919882454013E-01 3.049110485936056E-01 3.077502470484635E-01 |
| 3.101736816563931E-01 3.427007239515714E-01 |
| 3.450234872601848E-01 3.466578900095861E-01 3.544542745893458E-01 |
| 4.018150607217112E-01 4.097157725998452E-01 |
| 4.494365842646105E-01 4.583705310788136E-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"> |
| -2.707669443575084E-01 -1.881821919068171E-01 -8.932954376514129E-02 |
| -8.741607345015517E-02 -8.664409579624355E-02 |
| -5.778732898192822E-02 -5.588397157850514E-02 -5.507454827100741E-02 |
| 4.760429649981594E-02 4.866122298079555E-02 |
| 5.172299383745234E-02 1.142571423028284E-01 1.150294775563521E-01 |
| 1.176361204216059E-01 1.454250376852589E-01 |
| 2.068358589398681E-01 2.080764229096508E-01 2.098615608178760E-01 |
| 2.822611461802603E-01 2.842224724106972E-01 |
| 2.850764484851114E-01 3.043594874476676E-01 3.060185950448469E-01 |
| 3.083995608790543E-01 3.442045817626126E-01 |
| 3.461389145859071E-01 3.475273946680726E-01 3.523507806781910E-01 |
| 4.025110373688223E-01 4.093692991280938E-01 |
| 4.516209455639785E-01 4.594290785024810E-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"> |
| -2.614050456069759E-01 -1.513384616690414E-01 -1.299442168402093E-01 |
| -1.271858576958661E-01 -1.266431090812497E-01 |
| -1.230871114994680E-01 3.915202683138702E-02 4.039723699654672E-02 |
| 4.204673830664719E-02 4.302854899861717E-02 |
| 9.995036401707191E-02 1.027076424262321E-01 1.039543756713211E-01 |
| 1.070828857923191E-01 2.018388458800326E-01 |
| 2.026926097436001E-01 2.046585484290872E-01 2.053825894835665E-01 |
| 2.267223156905857E-01 2.784737804062762E-01 |
| 2.806963288786942E-01 2.826615151118196E-01 2.865033359922317E-01 |
| 2.953682928544935E-01 2.966027109762804E-01 |
| 3.781761975774892E-01 3.814186823427888E-01 3.837958928786788E-01 |
| 3.844194938704614E-01 3.953248557125496E-01 |
| 3.977039683790565E-01 4.116806881677327E-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"> |
| -2.614176982654990E-01 -1.512842809217938E-01 -1.294348878569684E-01 |
| -1.276567363247066E-01 -1.260393308747203E-01 |
| -1.237707967609025E-01 3.795680760604805E-02 4.044048226864186E-02 |
| 4.183154343659871E-02 4.438961761355810E-02 |
| 1.001453057972273E-01 1.031900031687983E-01 1.038986618641592E-01 |
| 1.063276192559720E-01 2.015786698393374E-01 |
| 2.027461059348731E-01 2.046887292403146E-01 2.058936911609165E-01 |
| 2.267320629880438E-01 2.789500422690778E-01 |
| 2.816287572824899E-01 2.820906102560507E-01 2.859234372409947E-01 |
| 2.950722827975504E-01 2.964761476051119E-01 |
| 3.783196207473103E-01 3.808277590575281E-01 3.827975697492567E-01 |
| 3.857304456994775E-01 3.956339470670402E-01 |
| 3.979315913371796E-01 4.111035478418992E-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"> |
| -2.244755436103738E-01 -1.983939545232684E-01 -1.952987086462288E-01 |
| -1.181354062490809E-01 -1.153345405831916E-01 |
| -2.715335981270598E-02 -2.256464290942355E-02 -1.881989069897713E-02 |
| 5.723938145370285E-02 5.910953225356589E-02 |
| 9.031326458079905E-02 1.465271039434563E-01 1.670248615431129E-01 |
| 1.705091761342355E-01 2.030753361728579E-01 |
| 2.075229661035240E-01 2.203042186729821E-01 2.232152989732438E-01 |
| 2.240793423669818E-01 2.291722604239915E-01 |
| 2.709448136715482E-01 2.722135618147701E-01 2.848764887532710E-01 |
| 3.128079193511228E-01 3.142922634163435E-01 |
| 3.173349979619784E-01 3.200810572541954E-01 3.461902013704859E-01 |
| 3.490468253521612E-01 3.650831611739089E-01 |
| 3.692927821981923E-01 4.367016769990881E-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"> |
| -2.244509306217779E-01 -1.977236223892123E-01 -1.960375525069333E-01 |
| -1.171015645296897E-01 -1.164843365142609E-01 |
| -2.667899085635745E-02 -2.179958485519127E-02 -2.020850558571149E-02 |
| 5.792139372553186E-02 6.007277915110719E-02 |
| 8.936845262805537E-02 1.461852396219030E-01 1.697283321360292E-01 |
| 1.702843270551679E-01 2.033885787233872E-01 |
| 2.047474119197001E-01 2.215878666413371E-01 2.222302711673516E-01 |
| 2.239269680873461E-01 2.279260472768608E-01 |
| 2.712226171474043E-01 2.733145612772079E-01 2.830824472673046E-01 |
| 3.123137009263174E-01 3.146071583061888E-01 |
| 3.178914647655438E-01 3.181452116169616E-01 3.477218189397746E-01 |
| 3.507611186157578E-01 3.632040976381424E-01 |
| 3.689668419238112E-01 4.392017351443875E-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"> |
| -2.244719200810762E-01 -1.977086433518221E-01 -1.960088020637154E-01 |
| -1.172217860706870E-01 -1.165342337394682E-01 |
| -2.739264481997165E-02 -2.190568376603188E-02 -1.992035103671692E-02 |
| 5.854554232043141E-02 6.297896271640172E-02 |
| 8.741218960494709E-02 1.456540091394530E-01 1.720653996215810E-01 |
| 1.725446685798384E-01 2.007151857503109E-01 |
| 2.030778336583867E-01 2.196063847205027E-01 2.209201596803071E-01 |
| 2.253479486019526E-01 2.281209302722149E-01 |
| 2.712861659007400E-01 2.744494782322077E-01 2.814034569928283E-01 |
| 3.106990528459815E-01 3.129552692593993E-01 |
| 3.162306184369521E-01 3.199541511149220E-01 3.495514622763456E-01 |
| 3.520105678364392E-01 3.636783655012678E-01 |
| 3.667586542333049E-01 4.430127279482594E-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"> |
| -2.244385567018597E-01 -1.987167655890699E-01 -1.950158573521216E-01 |
| -1.182051311039527E-01 -1.153515858233989E-01 |
| -2.721418260605950E-02 -2.252447185489507E-02 -1.923030836174717E-02 |
| 5.808855638839477E-02 6.055599971421367E-02 |
| 8.910958785623529E-02 1.463005096367722E-01 1.685919519439016E-01 |
| 1.718841561991067E-01 2.015200557581175E-01 |
| 2.062146900955713E-01 2.201036263012739E-01 2.217547087481048E-01 |
| 2.239598829050176E-01 2.294373350388302E-01 |
| 2.715606894690916E-01 2.730102042569403E-01 2.828334597631313E-01 |
| 3.121165132007577E-01 3.140201170745229E-01 |
| 3.179245707615366E-01 3.189482849346115E-01 3.469279047129705E-01 |
| 3.514888918383368E-01 3.624974650774523E-01 |
| 3.696348307691525E-01 4.394480488252175E-01 |
| </eigenvalues> |
| <occupations size="32"> |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| </occupations> |
| </ks_energies> |
| <ks_energies> |
| <k_point weight="0.148148148148148"> |
| -2.357022607910317E-01 2.357022607910317E-01 0.000000000000000E+00 |
| </k_point> |
| <npw>4826</npw> |
| <eigenvalues size="32"> |
| -2.244627627947939E-01 -1.986745529231674E-01 -1.950039648979602E-01 |
| -1.174045887744687E-01 -1.163840622365802E-01 |
| -2.619520519726117E-02 -2.299547354038975E-02 -2.004717969235491E-02 |
| 5.804027173868295E-02 6.302728731789034E-02 |
| 8.775762901079606E-02 1.457958086637685E-01 1.714452275130314E-01 |
| 1.723347159282275E-01 2.005254062692735E-01 |
| 2.032852450643096E-01 2.213164711704319E-01 2.228187083646620E-01 |
| 2.237173445801282E-01 2.271698467135875E-01 |
| 2.711305289264463E-01 2.755305726837655E-01 2.805330464317939E-01 |
| 3.116450440961912E-01 3.129393774439047E-01 |
| 3.164733863086193E-01 3.193702749436745E-01 3.472244202595813E-01 |
| 3.532847959912037E-01 3.642797987284496E-01 |
| 3.667043058114846E-01 4.425740622111922E-01 |
| </eigenvalues> |
| <occupations size="32"> |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| </occupations> |
| </ks_energies> |
| </band_structure> |
| <forces rank="2" dims=" 3 16"> |
| 5.067955395208710E-03 1.067930135145953E-02 6.463547798865716E-03 |
| -4.869936263949180E-03 -5.694302240415966E-03 -1.813438103962244E-02 |
| 7.256449429734139E-04 9.329577080030627E-03 1.669025903250101E-02 |
| 7.141465893615563E-03 -8.057964963734156E-04 -1.930623066877632E-02 |
| 1.344567058226673E-02 5.428967540586875E-03 1.477507918370650E-03 |
| -8.249061297362515E-03 -2.118849646012802E-02 7.074922396796711E-03 |
| 1.564696779351560E-02 -2.570572464925441E-03 -5.806652749438459E-03 |
| -1.863481253982024E-02 4.731635686794499E-04 5.980899628231507E-03 |
| 2.651147127107274E-03 1.154128083333321E-04 -2.521366784060913E-03 |
| -1.421093021468733E-03 -2.687702510671167E-03 -2.459128998588594E-03 |
| -9.858931205905804E-03 -2.497989293234583E-03 5.554560767645851E-03 |
| 3.244956228783534E-03 -5.763854535005130E-03 8.651199186382030E-03 |
| 4.269266861944281E-03 8.634747096235653E-03 1.956347434034862E-03 |
| -1.065083926116661E-02 2.912327350872329E-03 1.364763369227021E-03 |
| 2.087861192618993E-02 -1.760250959388294E-03 -5.537580343281031E-03 |
| -1.938701316193196E-02 5.395468163944213E-03 -1.448666948287594E-03 |
| </forces> |
| </output> |
| <exit_status>0</exit_status> |
| <timing_info> |
| <total label="PWSCF"> |
| <cpu>7.876086000000000E+00</cpu> |
| <wall>9.022011995315552E+00</wall> |
| </total> |
| <partial label="init_run" calls="1"> |
| <cpu>3.874980000000000E-01</cpu> |
| <wall>4.699900150299072E-01</wall> |
| </partial> |
| <partial label="hinit0" calls="1"> |
| <cpu>9.907000000000006E-03</cpu> |
| <wall>1.408290863037109E-02</wall> |
| </partial> |
| <partial label="init_vloc" calls="1"> |
| <cpu>2.017999999999999E-03</cpu> |
| <wall>2.063989639282227E-03</wall> |
| </partial> |
| <partial label="init_us_1" calls="1"> |
| <cpu>2.607000000000005E-03</cpu> |
| <wall>3.277063369750977E-03</wall> |
| </partial> |
| <partial label="fft" calls="110"> |
| <cpu>2.751299999999990E-02</cpu> |
| <wall>3.420066833496094E-02</wall> |
| </partial> |
| <partial label="fft_scatter" calls="32425"> |
| <cpu>2.023498000000032E+00</cpu> |
| <wall>2.543011903762817E+00</wall> |
| </partial> |
| <partial label="potinit" calls="1"> |
| <cpu>7.826000000000000E-03</cpu> |
| <wall>9.974956512451172E-03</wall> |
| </partial> |
| <partial label="v_of_rho" calls="10"> |
| <cpu>5.028200000000194E-02</cpu> |
| <wall>5.446410179138184E-02</wall> |
| </partial> |
| <partial label="v_xc" calls="11"> |
| <cpu>5.177799999999877E-02</cpu> |
| <wall>5.697417259216309E-02</wall> |
| </partial> |
| <partial label="v_h" calls="10"> |
| <cpu>3.229000000001925E-03</cpu> |
| <wall>3.238201141357422E-03</wall> |
| </partial> |
| <partial label="wfcinit" calls="1"> |
| <cpu>3.648970000000000E-01</cpu> |
| <wall>4.391679763793945E-01</wall> |
| </partial> |
| <partial label="init_us_2" calls="280"> |
| <cpu>1.241800000000026E-01</cpu> |
| <wall>1.387491226196289E-01</wall> |
| </partial> |
| <partial label="init_us_2:cp" calls="280"> |
| <cpu>1.225269999999954E-01</cpu> |
| <wall>1.372220516204834E-01</wall> |
| </partial> |
| <partial label="wfcinit:atom" calls="14"> |
| <cpu>5.182999999999938E-03</cpu> |
| <wall>6.083011627197266E-03</wall> |
| </partial> |
| <partial label="atomic_wfc" calls="14"> |
| <cpu>5.122000000000015E-03</cpu> |
| <wall>6.007671356201172E-03</wall> |
| </partial> |
| <partial label="wfcinit:wfcr" calls="14"> |
| <cpu>3.423710000000000E-01</cpu> |
| <wall>4.098391532897949E-01</wall> |
| </partial> |
| <partial label="wfcrot" calls="14"> |
| <cpu>3.423030000000001E-01</cpu> |
| <wall>4.097657203674316E-01</wall> |
| </partial> |
| <partial label="rotwfck" calls="14"> |
| <cpu>3.421200000000000E-01</cpu> |
| <wall>4.095418453216553E-01</wall> |
| </partial> |
| <partial label="rotwfck:hpsi" calls="14"> |
| <cpu>2.832240000000000E-01</cpu> |
| <wall>3.502185344696045E-01</wall> |
| </partial> |
| <partial label="h_psi_bgrp" calls="588"> |
| <cpu>5.036645999999997E+00</cpu> |
| <wall>5.965169191360474E+00</wall> |
| </partial> |
| <partial label="h_psi" calls="588"> |
| <cpu>5.033544999999997E+00</cpu> |
| <wall>5.962202072143555E+00</wall> |
| </partial> |
| <partial label="h_psi:pot" calls="588"> |
| <cpu>5.001982000000004E+00</cpu> |
| <wall>5.926534175872803E+00</wall> |
| </partial> |
| <partial label="vloc_psi" calls="588"> |
| <cpu>3.756798999999994E+00</cpu> |
| <wall>4.620788812637329E+00</wall> |
| </partial> |
| <partial label="fftw" calls="32306"> |
| <cpu>3.999724999999999E+00</cpu> |
| <wall>4.926831960678101E+00</wall> |
| </partial> |
| <partial label="h_psi:calbec" calls="588"> |
| <cpu>5.647420000000016E-01</cpu> |
| <wall>6.144542694091797E-01</wall> |
| </partial> |
| <partial label="calbec" calls="644"> |
| <cpu>6.227199999999939E-01</cpu> |
| <wall>6.748557090759277E-01</wall> |
| </partial> |
| <partial label="add_vuspsi" calls="588"> |
| <cpu>6.734079999999993E-01</cpu> |
| <wall>6.847352981567383E-01</wall> |
| </partial> |
| <partial label="rotwfck:hc" calls="14"> |
| <cpu>2.870399999999995E-02</cpu> |
| <wall>2.905535697937012E-02</wall> |
| </partial> |
| <partial label="rotwfck:diag" calls="14"> |
| <cpu>1.986300000000002E-02</cpu> |
| <wall>1.992726325988770E-02</wall> |
| </partial> |
| <partial label="cdiaghg" calls="574"> |
| <cpu>5.661800000000037E-01</cpu> |
| <wall>5.723600387573242E-01</wall> |
| </partial> |
| <partial label="rotwfck:evc" calls="14"> |
| <cpu>1.000499999999999E-02</cpu> |
| <wall>1.005148887634277E-02</wall> |
| </partial> |
| <partial label="electrons" calls="1"> |
| <cpu>7.351866000000000E+00</cpu> |
| <wall>8.399568080902100E+00</wall> |
| </partial> |
| <partial label="c_bands" calls="9"> |
| <cpu>6.655231000000000E+00</cpu> |
| <wall>7.549367189407349E+00</wall> |
| </partial> |
| <partial label="cegterg" calls="126"> |
| <cpu>6.368421000000003E+00</cpu> |
| <wall>7.254199743270874E+00</wall> |
| </partial> |
| <partial label="cegterg:init" calls="126"> |
| <cpu>1.072380000000024E-01</cpu> |
| <wall>1.091268062591553E-01</wall> |
| </partial> |
| <partial label="cegterg:upda" calls="448"> |
| <cpu>1.302859999999937E-01</cpu> |
| <wall>1.331341266632080E-01</wall> |
| </partial> |
| <partial label="g_psi" calls="448"> |
| <cpu>1.537099999999914E-02</cpu> |
| <wall>1.588988304138184E-02</wall> |
| </partial> |
| <partial label="cegterg:over" calls="448"> |
| <cpu>3.990930000000024E-01</cpu> |
| <wall>4.062101840972900E-01</wall> |
| </partial> |
| <partial label="cegterg:diag" calls="560"> |
| <cpu>5.500400000000019E-01</cpu> |
| <wall>5.553901195526123E-01</wall> |
| </partial> |
| <partial label="cegterg:last" calls="346"> |
| <cpu>2.875150000000026E-01</cpu> |
| <wall>2.907116413116455E-01</wall> |
| </partial> |
| <partial label="sum_band" calls="9"> |
| <cpu>6.351300000000002E-01</cpu> |
| <wall>7.738983631134033E-01</wall> |
| </partial> |
| <partial label="sum_band:wei" calls="9"> |
| <cpu>5.300000000030280E-05</cpu> |
| <wall>5.722045898437500E-05</wall> |
| </partial> |
| <partial label="sum_band:loo" calls="9"> |
| <cpu>6.303770000000002E-01</cpu> |
| <wall>7.685871124267578E-01</wall> |
| </partial> |
| <partial label="sum_band:buf" calls="126"> |
| <cpu>8.442999999999756E-03</cpu> |
| <wall>1.015377044677734E-02</wall> |
| </partial> |
| <partial label="sum_band:ini" calls="126"> |
| <cpu>4.876200000000264E-02</cpu> |
| <wall>5.699539184570312E-02</wall> |
| </partial> |
| <partial label="ffts" calls="9"> |
| <cpu>2.056999999999753E-03</cpu> |
| <wall>2.289772033691406E-03</wall> |
| </partial> |
| <partial label="sum_band:sym" calls="9"> |
| <cpu>1.823000000000796E-03</cpu> |
| <wall>2.026319503784180E-03</wall> |
| </partial> |
| <partial label="mix_rho" calls="9"> |
| <cpu>1.006900000000055E-02</cpu> |
| <wall>1.093888282775879E-02</wall> |
| </partial> |
| <partial label="ions" calls="1"> |
| <cpu>1.167110000000005E-01</cpu> |
| <wall>1.211080551147461E-01</wall> |
| </partial> |
| <partial label="forces" calls="1"> |
| <cpu>1.167080000000000E-01</cpu> |
| <wall>1.211009025573730E-01</wall> |
| </partial> |
| <partial label="frc_us" calls="1"> |
| <cpu>1.022749999999997E-01</cpu> |
| <wall>1.043767929077148E-01</wall> |
| </partial> |
| <partial label="frc_lc" calls="1"> |
| <cpu>1.742000000000132E-03</cpu> |
| <wall>1.744985580444336E-03</wall> |
| </partial> |
| <partial label="frc_cc" calls="1"> |
| <cpu>8.624000000000187E-03</cpu> |
| <wall>9.639024734497070E-03</wall> |
| </partial> |
| <partial label="frc_scc" calls="1"> |
| <cpu>3.230000000000288E-03</cpu> |
| <wall>4.226922988891602E-03</wall> |
| </partial> |
| </timing_info> |
| <closed DATE=" 3 Mar 2026" TIME="13: 6:27"></closed> |
| </qes:espresso> |
|
|
