| <?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: 9:16">This run was terminated on: 13: 9:16 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">-1.441536295052301E-01 1.192969080346112E-01 -5.214303768708799E-02</atom> |
| <atom name="C" index="2">1.926878069506999E+00 1.631849597498482E+00 1.702600839727005E+00</atom> |
| <atom name="C" index="3">1.025668788581967E+01 1.030052791948905E+01 1.367609000837134E+01</atom> |
| <atom name="C" index="4">5.169663867939425E+00 5.152249691676249E+00 1.741148951489464E+00</atom> |
| <atom name="C" index="5">3.443871000494157E+00 -5.207950229317485E-02 3.293017947488968E+00</atom> |
| <atom name="C" index="6">5.055170966406492E+00 1.669083152470510E+00 5.012665962232330E+00</atom> |
| <atom name="C" index="7">6.806452152729255E+00 3.460589797942929E+00 3.378679777731140E+00</atom> |
| <atom name="C" index="8">8.565422703504121E+00 4.947615819342944E+00 5.037191639479083E+00</atom> |
| <atom name="C" index="9">-6.772989318635886E-02 3.193964387513725E+00 3.362514345022551E+00</atom> |
| <atom name="C" index="10">1.673659796467595E+00 5.198490082090838E+00 5.115092872325793E+00</atom> |
| <atom name="C" index="11">3.273554907857381E+00 6.915839432938122E+00 3.485697501092371E+00</atom> |
| <atom name="C" index="12">5.110490068197896E+00 8.404416698153817E+00 4.964835937043873E+00</atom> |
| <atom name="C" index="13">3.335158094247319E+00 3.473198372926574E+00 6.918720673751573E+00</atom> |
| <atom name="C" index="14">5.201305186777681E+00 5.009300230332811E+00 8.320027828549868E+00</atom> |
| <atom name="C" index="15">6.753964896272531E+00 6.573559772061169E+00 6.771187998781826E+00</atom> |
| <atom name="C" index="16">8.411869920892764E+00 8.381782276482280E+00 8.275138741926243E+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>1.665007259258718E-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">-1.441536295052301E-01 1.192969080346112E-01 -5.214303768708799E-02</atom> |
| <atom name="C" index="2">1.926878069506999E+00 1.631849597498482E+00 1.702600839727005E+00</atom> |
| <atom name="C" index="3">1.025668788581967E+01 1.030052791948905E+01 1.367609000837134E+01</atom> |
| <atom name="C" index="4">5.169663867939425E+00 5.152249691676249E+00 1.741148951489464E+00</atom> |
| <atom name="C" index="5">3.443871000494157E+00 -5.207950229317485E-02 3.293017947488968E+00</atom> |
| <atom name="C" index="6">5.055170966406492E+00 1.669083152470510E+00 5.012665962232330E+00</atom> |
| <atom name="C" index="7">6.806452152729255E+00 3.460589797942929E+00 3.378679777731140E+00</atom> |
| <atom name="C" index="8">8.565422703504121E+00 4.947615819342944E+00 5.037191639479083E+00</atom> |
| <atom name="C" index="9">-6.772989318635886E-02 3.193964387513725E+00 3.362514345022551E+00</atom> |
| <atom name="C" index="10">1.673659796467595E+00 5.198490082090838E+00 5.115092872325793E+00</atom> |
| <atom name="C" index="11">3.273554907857381E+00 6.915839432938122E+00 3.485697501092371E+00</atom> |
| <atom name="C" index="12">5.110490068197896E+00 8.404416698153817E+00 4.964835937043873E+00</atom> |
| <atom name="C" index="13">3.335158094247319E+00 3.473198372926574E+00 6.918720673751573E+00</atom> |
| <atom name="C" index="14">5.201305186777681E+00 5.009300230332811E+00 8.320027828549868E+00</atom> |
| <atom name="C" index="15">6.753964896272531E+00 6.573559772061169E+00 6.771187998781826E+00</atom> |
| <atom name="C" index="16">8.411869920892764E+00 8.381782276482280E+00 8.275138741926243E+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>-9.617558730741813E+01</etot> |
| <eband>1.026980420064207E+01</eband> |
| <ehart>7.802839762671122E+00</ehart> |
| <vtxc>-3.816092361410338E+01</vtxc> |
| <etxc>-3.471812285291461E+01</etxc> |
| <ewald>-1.020853542720204E+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>5.372160214618008E-01</fermi_energy> |
| <highestOccupiedLevel>5.372160214618008E-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"> |
| -3.009986541110427E-01 -1.039764180382911E-01 -9.260572186836483E-02 |
| -8.393935474002931E-02 -8.177191691170663E-02 |
| -2.140266712747994E-02 -1.372683136491092E-02 -6.924994642365468E-03 |
| -3.077720520554703E-04 1.020799844450025E-02 |
| 1.850613652295411E-02 2.178781238980991E-02 2.820303357266751E-02 |
| 3.643909280542475E-02 4.255422859773433E-02 |
| 2.434883897228834E-01 2.485807205381941E-01 2.593812504193428E-01 |
| 2.634799240956214E-01 2.651820777202635E-01 |
| 2.730429871053568E-01 3.525246243041351E-01 3.600278174928478E-01 |
| 3.740277385893804E-01 3.785672122205647E-01 |
| 3.890253012934412E-01 4.058431459752417E-01 4.095711345268663E-01 |
| 4.269661611457338E-01 4.696027399395015E-01 |
| 4.911152148805008E-01 5.372160214618008E-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"> |
| -2.730764702162372E-01 -1.910453367423395E-01 -1.036177204570078E-01 |
| -8.977412454610773E-02 -8.438693334341543E-02 |
| -7.099932334076064E-02 -5.429222373909225E-02 -4.629253390264570E-02 |
| 3.915865143946450E-02 4.651587127757292E-02 |
| 6.401131632136584E-02 1.044783616539302E-01 1.176621448600969E-01 |
| 1.352030247900962E-01 1.409681240614712E-01 |
| 1.883729960501055E-01 1.972044333029273E-01 2.070321090368622E-01 |
| 2.732574643182882E-01 2.780042486931340E-01 |
| 2.899359191854696E-01 2.958269770909532E-01 3.025643938708545E-01 |
| 3.089649161215978E-01 3.350876914479974E-01 |
| 3.520933151509997E-01 3.579846633069614E-01 3.665788612811447E-01 |
| 3.919180413489248E-01 4.217948672440748E-01 |
| 4.578433645265755E-01 4.878686001531521E-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"> |
| -2.638252194759527E-01 -1.556749948454840E-01 -1.429381816665133E-01 |
| -1.337570568248727E-01 -1.238042079460518E-01 |
| -1.130898264468761E-01 1.806340006618568E-02 3.501961702624998E-02 |
| 4.549115647732835E-02 5.078639432332112E-02 |
| 8.812922835255366E-02 9.998862588650964E-02 1.015203001589850E-01 |
| 1.233963863904272E-01 1.902963040879476E-01 |
| 1.965994752880330E-01 2.082444705832733E-01 2.129695468893792E-01 |
| 2.234485590904266E-01 2.635646994158545E-01 |
| 2.708293362511793E-01 2.788445914873455E-01 2.905014263756060E-01 |
| 3.061101351025990E-01 3.105370893768022E-01 |
| 3.513515498016797E-01 3.720065363546318E-01 3.835998040609941E-01 |
| 3.910018229192992E-01 4.019769653630983E-01 |
| 4.248690941124293E-01 4.357130073549566E-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"> |
| -2.280374642145798E-01 -2.042155767295001E-01 -1.932697297971271E-01 |
| -1.297042298651800E-01 -1.090721172704575E-01 |
| -3.953112499261954E-02 -2.751770786840844E-02 -1.188889407986381E-02 |
| 5.631129031511566E-02 7.028478381591005E-02 |
| 8.396081015059212E-02 1.382601429180544E-01 1.631058850988642E-01 |
| 1.838577326434725E-01 1.943088935137350E-01 |
| 1.952904208427224E-01 2.050583879170421E-01 2.214516921169148E-01 |
| 2.271784939009628E-01 2.313489627609035E-01 |
| 2.620841911893177E-01 2.759137723431899E-01 2.870752130893462E-01 |
| 2.904741458056712E-01 3.055790607097659E-01 |
| 3.132810349220055E-01 3.332691488410777E-01 3.382376616734454E-01 |
| 3.636382401292210E-01 3.760363208911384E-01 |
| 3.857705183093583E-01 4.708664535959601E-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"> |
| -2.731795544899492E-01 -1.910641857106301E-01 -9.713793455383077E-02 |
| -9.297704093767944E-02 -8.544234399863793E-02 |
| -6.354773574221897E-02 -6.118257374092015E-02 -4.966440105964903E-02 |
| 3.858373490072914E-02 4.619248518034187E-02 |
| 6.163632337247180E-02 1.081996370637887E-01 1.139056402819798E-01 |
| 1.224240097492164E-01 1.432265675156812E-01 |
| 1.958035309456100E-01 2.071001541709168E-01 2.128071047926208E-01 |
| 2.708635597925173E-01 2.815389268934897E-01 |
| 2.889371387302531E-01 2.968461768697899E-01 3.030935260687863E-01 |
| 3.118972709220271E-01 3.296688458502255E-01 |
| 3.515095618488078E-01 3.631642519877556E-01 3.680379265954257E-01 |
| 3.875124039285346E-01 4.292594488113028E-01 |
| 4.401125038696462E-01 4.857619190803122E-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"> |
| -2.730189558451326E-01 -1.915608168205886E-01 -9.914831601109572E-02 |
| -8.918406364555725E-02 -8.541853680834885E-02 |
| -6.341601510454525E-02 -5.282464628738876E-02 -5.104400835626940E-02 |
| 3.427556622980323E-02 4.162517428381399E-02 |
| 4.651654285538303E-02 1.009428490046261E-01 1.057881692638621E-01 |
| 1.128984476790388E-01 1.562193311034098E-01 |
| 2.185300466209648E-01 2.252878366284380E-01 2.314121154426090E-01 |
| 2.660138427981391E-01 2.705633622946011E-01 |
| 2.825414689236618E-01 3.114409694277706E-01 3.207578694575677E-01 |
| 3.276035531634459E-01 3.315069667395472E-01 |
| 3.381638066174458E-01 3.415434360211500E-01 3.738457395046647E-01 |
| 3.947840903624678E-01 4.015661610458321E-01 |
| 4.447761531007709E-01 4.609009482847922E-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"> |
| -2.732019174362040E-01 -1.907285381532219E-01 -1.011154130578973E-01 |
| -9.048905828531734E-02 -8.206775110996564E-02 |
| -7.074925389062398E-02 -5.768517876284796E-02 -4.791492724254540E-02 |
| 3.763859545034180E-02 4.344087436549653E-02 |
| 6.495113723426793E-02 1.067991117572094E-01 1.097127926677504E-01 |
| 1.297379018432658E-01 1.451427299085498E-01 |
| 1.979618796947363E-01 2.019864876228216E-01 2.147804641630961E-01 |
| 2.696433939050655E-01 2.870486625933821E-01 |
| 2.904300921638803E-01 2.928575735228657E-01 2.997865745193441E-01 |
| 3.095624299012588E-01 3.320213403064917E-01 |
| 3.488695939999329E-01 3.593809739860224E-01 3.634783948411614E-01 |
| 3.915918119934398E-01 4.281160794295971E-01 |
| 4.465572004030972E-01 4.893038733230149E-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"> |
| -2.638705747616791E-01 -1.564070196643261E-01 -1.407403578845519E-01 |
| -1.304875056135800E-01 -1.252390554358830E-01 |
| -1.174964589032543E-01 2.702718828145140E-02 3.188899340257073E-02 |
| 3.869200167825646E-02 5.232724439972179E-02 |
| 8.753157562908476E-02 1.029862302749887E-01 1.045933828120926E-01 |
| 1.180853617662338E-01 1.895589900234250E-01 |
| 1.939658928312803E-01 2.089167339458613E-01 2.152865800804336E-01 |
| 2.242406622465145E-01 2.618010803761588E-01 |
| 2.744294336754299E-01 2.801098022643245E-01 2.964638140835291E-01 |
| 2.977635188217317E-01 3.075155071977562E-01 |
| 3.639098411491616E-01 3.693915617985680E-01 3.837037339992456E-01 |
| 3.888728209995648E-01 4.025652614914779E-01 |
| 4.113456824239754E-01 4.395912242148221E-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"> |
| -2.639063496595975E-01 -1.557993228712442E-01 -1.397949769429744E-01 |
| -1.303549055585997E-01 -1.266933199627039E-01 |
| -1.181331232376205E-01 2.672842196670172E-02 3.388674309790533E-02 |
| 4.187453020250962E-02 4.711322932361994E-02 |
| 9.241618531633353E-02 9.841774816352106E-02 1.035997800218374E-01 |
| 1.172905042700954E-01 1.935760493429887E-01 |
| 1.963538694947796E-01 2.072984094940439E-01 2.130241410566464E-01 |
| 2.272775345724228E-01 2.674769821928491E-01 |
| 2.742610198801177E-01 2.773675158967599E-01 2.878298903983127E-01 |
| 2.992851045510875E-01 3.090803486643469E-01 |
| 3.556281007463118E-01 3.739682678176680E-01 3.901007155221975E-01 |
| 3.913817686454744E-01 4.001734116595040E-01 |
| 4.077209711810756E-01 4.361748650418429E-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"> |
| -2.279581894271155E-01 -2.038846515604986E-01 -1.942909497323957E-01 |
| -1.235932477917003E-01 -1.141091888596442E-01 |
| -3.490192482022790E-02 -2.572578186183579E-02 -1.273552658438790E-02 |
| 4.564291260039512E-02 5.415201446032762E-02 |
| 9.324113720727586E-02 1.452688073580244E-01 1.565619837915263E-01 |
| 1.630064715791527E-01 2.009119808653804E-01 |
| 2.079090579938748E-01 2.122913351580432E-01 2.210383627877779E-01 |
| 2.275852411873154E-01 2.420126560923816E-01 |
| 2.641279871012617E-01 2.707105371497893E-01 2.946767489140527E-01 |
| 3.050559252025135E-01 3.110353201054770E-01 |
| 3.249593629435039E-01 3.323316796242666E-01 3.407327825865207E-01 |
| 3.511689034980888E-01 3.702867161210189E-01 |
| 3.932768997371729E-01 4.286736994526239E-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"> |
| -2.285266078189546E-01 -2.034703390621901E-01 -1.936533947661452E-01 |
| -1.217218630398161E-01 -1.178008600433695E-01 |
| -3.764864524825260E-02 -2.289912432295448E-02 -1.651595399851252E-02 |
| 4.709335499199175E-02 7.613192348588196E-02 |
| 8.304745029686708E-02 1.406723102868813E-01 1.690621798491008E-01 |
| 1.740406493131620E-01 1.905835958057721E-01 |
| 1.969026579731096E-01 2.105264439387046E-01 2.190330778599776E-01 |
| 2.283036130861257E-01 2.338276724761653E-01 |
| 2.569839430423316E-01 2.778920669772574E-01 2.891271440072430E-01 |
| 3.034434261163706E-01 3.099671403158710E-01 |
| 3.185998628331609E-01 3.231866330164584E-01 3.429909594002112E-01 |
| 3.483028202216103E-01 3.776216458291674E-01 |
| 3.913687173550758E-01 4.581101770575838E-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"> |
| -2.272950205975221E-01 -2.045390520278274E-01 -1.948066337032326E-01 |
| -1.223267479604012E-01 -1.152721502496084E-01 |
| -3.186047578461881E-02 -2.722925384205203E-02 -1.652121874293641E-02 |
| 5.140003424685337E-02 5.668361822123077E-02 |
| 8.875553474334928E-02 1.436043598125422E-01 1.620462336915801E-01 |
| 1.704401492544743E-01 1.912654726536182E-01 |
| 2.041413801662433E-01 2.124544260829164E-01 2.206081408468574E-01 |
| 2.282195591093309E-01 2.403109065521562E-01 |
| 2.661641896363192E-01 2.744579839070166E-01 2.823070616256427E-01 |
| 3.068985684336788E-01 3.153600773304372E-01 |
| 3.179167846629757E-01 3.354862949847684E-01 3.469891920285422E-01 |
| 3.500440093119617E-01 3.616038835156856E-01 |
| 3.908931340656663E-01 4.419579415834823E-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"> |
| -2.277571175295409E-01 -2.051115288695580E-01 -1.931297923753330E-01 |
| -1.224403862942068E-01 -1.169492577740952E-01 |
| -3.433699415933309E-02 -2.950522738006844E-02 -1.457264829233759E-02 |
| 5.478953274172386E-02 7.313593679103209E-02 |
| 8.253211470060880E-02 1.409936160289283E-01 1.743269816840612E-01 |
| 1.776719321431916E-01 1.802865301682034E-01 |
| 1.942153807456688E-01 2.095382212031415E-01 2.162035217713545E-01 |
| 2.288637390228156E-01 2.393439978798704E-01 |
| 2.614764693553497E-01 2.697080086528071E-01 2.851788083795926E-01 |
| 2.965925706149131E-01 3.093673694431526E-01 |
| 3.193708156086771E-01 3.303513167696348E-01 3.457146716154961E-01 |
| 3.530599864140883E-01 3.749754508068939E-01 |
| 3.866757742354353E-01 4.632360828475661E-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"> |
| -2.279985793078247E-01 -2.043626876354952E-01 -1.935872406165995E-01 |
| -1.208380096641156E-01 -1.172789144766657E-01 |
| -3.358892562146772E-02 -2.469477161199137E-02 -1.667097346530510E-02 |
| 4.562254734681730E-02 5.541681282661400E-02 |
| 9.436869647764021E-02 1.437982952232781E-01 1.587177115678605E-01 |
| 1.625726624247470E-01 2.004288890147651E-01 |
| 2.064624134661944E-01 2.149835464443728E-01 2.248169829977829E-01 |
| 2.302403024809797E-01 2.424434470482673E-01 |
| 2.621567200043189E-01 2.693026969277060E-01 2.881537991779957E-01 |
| 3.026233607595945E-01 3.144210885404861E-01 |
| 3.250312668948933E-01 3.314509568667473E-01 3.385863804856978E-01 |
| 3.546137002815155E-01 3.654731624648981E-01 |
| 3.933620769596827E-01 4.317084281441464E-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"> |
| 8.919882374199700E-02 -2.682336368821763E-02 2.590462987441116E-02 |
| -8.427722939176491E-02 4.012116700615368E-02 -1.151493489317604E-02 |
| -1.408555668363683E-02 -7.922370432314460E-02 -6.194282946690245E-02 |
| -3.024585773046663E-02 2.316376174848569E-02 1.758890205399362E-02 |
| 2.100080907573244E-02 6.586747843737221E-05 3.096229524940630E-02 |
| -1.482551664943586E-02 4.715147421278992E-02 1.323289371404154E-03 |
| -1.105749740168263E-02 -4.820967638880781E-02 -9.186533281850056E-03 |
| -1.277982475946618E-02 3.733038324862414E-02 1.774320257885008E-02 |
| 9.000769721755301E-02 6.711645362208742E-02 -1.156085108776968E-02 |
| -2.425471776996193E-02 -4.139778376641635E-02 -2.704059836323939E-03 |
| 2.197796420113539E-02 -5.155034099061456E-02 -4.197210513223812E-02 |
| -1.983380435684597E-02 2.856394348607318E-03 7.423231621446967E-02 |
| 1.183675484197720E-03 -2.797418916645935E-02 -1.092622283301868E-01 |
| -4.934627074551104E-02 -3.177982826367808E-02 7.488345283336482E-02 |
| 4.035630729909129E-02 6.078015906445327E-02 -7.189435142415618E-02 |
| -3.019001530934858E-03 2.837322585769957E-02 7.739980527670348E-02 |
| </forces> |
| </output> |
| <exit_status>0</exit_status> |
| <timing_info> |
| <total label="PWSCF"> |
| <cpu>9.416372999999998E+00</cpu> |
| <wall>1.074056887626648E+01</wall> |
| </total> |
| <partial label="init_run" calls="1"> |
| <cpu>3.954210000000000E-01</cpu> |
| <wall>4.867939949035645E-01</wall> |
| </partial> |
| <partial label="hinit0" calls="1"> |
| <cpu>1.303400000000000E-02</cpu> |
| <wall>1.510095596313477E-02</wall> |
| </partial> |
| <partial label="init_vloc" calls="1"> |
| <cpu>1.223999999999996E-03</cpu> |
| <wall>1.224040985107422E-03</wall> |
| </partial> |
| <partial label="init_us_1" calls="1"> |
| <cpu>3.925000000000005E-03</cpu> |
| <wall>3.926038742065430E-03</wall> |
| </partial> |
| <partial label="fft" calls="130"> |
| <cpu>3.390700000000102E-02</cpu> |
| <wall>4.188823699951172E-02</wall> |
| </partial> |
| <partial label="fft_scatter" calls="38317"> |
| <cpu>2.440592000000125E+00</cpu> |
| <wall>3.038834571838379E+00</wall> |
| </partial> |
| <partial label="potinit" calls="1"> |
| <cpu>8.782999999999999E-03</cpu> |
| <wall>9.827852249145508E-03</wall> |
| </partial> |
| <partial label="v_of_rho" calls="12"> |
| <cpu>6.036699999999762E-02</cpu> |
| <wall>6.549167633056641E-02</wall> |
| </partial> |
| <partial label="v_xc" calls="13"> |
| <cpu>6.157799999999725E-02</cpu> |
| <wall>6.746482849121094E-02</wall> |
| </partial> |
| <partial label="v_h" calls="12"> |
| <cpu>3.610000000000113E-03</cpu> |
| <wall>3.890037536621094E-03</wall> |
| </partial> |
| <partial label="wfcinit" calls="1"> |
| <cpu>3.681400000000000E-01</cpu> |
| <wall>4.550909996032715E-01</wall> |
| </partial> |
| <partial label="init_us_2" calls="336"> |
| <cpu>1.558800000000087E-01</cpu> |
| <wall>1.677670478820801E-01</wall> |
| </partial> |
| <partial label="init_us_2:cp" calls="336"> |
| <cpu>1.538039999999992E-01</cpu> |
| <wall>1.658689975738525E-01</wall> |
| </partial> |
| <partial label="wfcinit:atom" calls="14"> |
| <cpu>4.691999999999974E-03</cpu> |
| <wall>6.527423858642578E-03</wall> |
| </partial> |
| <partial label="atomic_wfc" calls="14"> |
| <cpu>4.641000000000062E-03</cpu> |
| <wall>6.450176239013672E-03</wall> |
| </partial> |
| <partial label="wfcinit:wfcr" calls="14"> |
| <cpu>3.473930000000000E-01</cpu> |
| <wall>4.241304397583008E-01</wall> |
| </partial> |
| <partial label="wfcrot" calls="14"> |
| <cpu>3.473149999999999E-01</cpu> |
| <wall>4.240579605102539E-01</wall> |
| </partial> |
| <partial label="rotwfck" calls="14"> |
| <cpu>3.471290000000000E-01</cpu> |
| <wall>4.238150119781494E-01</wall> |
| </partial> |
| <partial label="rotwfck:hpsi" calls="14"> |
| <cpu>2.851979999999999E-01</cpu> |
| <wall>3.614008426666260E-01</wall> |
| </partial> |
| <partial label="h_psi_bgrp" calls="686"> |
| <cpu>6.097039999999990E+00</cpu> |
| <wall>7.194020271301270E+00</wall> |
| </partial> |
| <partial label="h_psi" calls="686"> |
| <cpu>6.093363999999997E+00</cpu> |
| <wall>7.190452337265015E+00</wall> |
| </partial> |
| <partial label="h_psi:pot" calls="686"> |
| <cpu>6.056116999999997E+00</cpu> |
| <wall>7.148910760879517E+00</wall> |
| </partial> |
| <partial label="vloc_psi" calls="686"> |
| <cpu>4.596941999999992E+00</cpu> |
| <wall>5.621792078018188E+00</wall> |
| </partial> |
| <partial label="fftw" calls="38176"> |
| <cpu>4.911271000000019E+00</cpu> |
| <wall>6.008529424667358E+00</wall> |
| </partial> |
| <partial label="h_psi:calbec" calls="686"> |
| <cpu>6.560659999999832E-01</cpu> |
| <wall>7.132809162139893E-01</wall> |
| </partial> |
| <partial label="calbec" calls="742"> |
| <cpu>7.099399999999854E-01</cpu> |
| <wall>7.688279151916504E-01</wall> |
| </partial> |
| <partial label="add_vuspsi" calls="686"> |
| <cpu>7.945979999999988E-01</cpu> |
| <wall>8.059651851654053E-01</wall> |
| </partial> |
| <partial label="rotwfck:hc" calls="14"> |
| <cpu>2.974999999999994E-02</cpu> |
| <wall>2.992177009582520E-02</wall> |
| </partial> |
| <partial label="rotwfck:diag" calls="14"> |
| <cpu>2.137500000000014E-02</cpu> |
| <wall>2.153563499450684E-02</wall> |
| </partial> |
| <partial label="cdiaghg" calls="672"> |
| <cpu>6.644159999999779E-01</cpu> |
| <wall>6.706731319427490E-01</wall> |
| </partial> |
| <partial label="rotwfck:evc" calls="14"> |
| <cpu>1.059600000000011E-02</cpu> |
| <wall>1.060795783996582E-02</wall> |
| </partial> |
| <partial label="electrons" calls="1"> |
| <cpu>8.878912000000000E+00</cpu> |
| <wall>1.009978199005127E+01</wall> |
| </partial> |
| <partial label="c_bands" calls="11"> |
| <cpu>7.994809000000002E+00</cpu> |
| <wall>9.054206609725952E+00</wall> |
| </partial> |
| <partial label="cegterg" calls="154"> |
| <cpu>7.631114000000009E+00</cpu> |
| <wall>8.684993982315063E+00</wall> |
| </partial> |
| <partial label="cegterg:init" calls="154"> |
| <cpu>1.002210000000048E-01</cpu> |
| <wall>1.052298545837402E-01</wall> |
| </partial> |
| <partial label="cegterg:upda" calls="518"> |
| <cpu>1.445129999999875E-01</cpu> |
| <wall>1.491246223449707E-01</wall> |
| </partial> |
| <partial label="g_psi" calls="518"> |
| <cpu>1.865100000000020E-02</cpu> |
| <wall>1.923727989196777E-02</wall> |
| </partial> |
| <partial label="cegterg:over" calls="518"> |
| <cpu>4.091739999999966E-01</cpu> |
| <wall>4.169611930847168E-01</wall> |
| </partial> |
| <partial label="cegterg:diag" calls="658"> |
| <cpu>6.474739999999883E-01</cpu> |
| <wall>6.526050567626953E-01</wall> |
| </partial> |
| <partial label="cegterg:last" calls="421"> |
| <cpu>3.507829999999981E-01</cpu> |
| <wall>3.598475456237793E-01</wall> |
| </partial> |
| <partial label="sum_band" calls="11"> |
| <cpu>8.087590000000020E-01</cpu> |
| <wall>9.634718894958496E-01</wall> |
| </partial> |
| <partial label="sum_band:wei" calls="11"> |
| <cpu>5.799999999922534E-05</cpu> |
| <wall>6.318092346191406E-05</wall> |
| </partial> |
| <partial label="sum_band:loo" calls="11"> |
| <cpu>8.028769999999987E-01</cpu> |
| <wall>9.570105075836182E-01</wall> |
| </partial> |
| <partial label="sum_band:buf" calls="154"> |
| <cpu>1.166099999999304E-02</cpu> |
| <wall>1.299786567687988E-02</wall> |
| </partial> |
| <partial label="sum_band:ini" calls="154"> |
| <cpu>6.597899999999868E-02</cpu> |
| <wall>7.108545303344727E-02</wall> |
| </partial> |
| <partial label="ffts" calls="11"> |
| <cpu>2.484999999998294E-03</cpu> |
| <wall>2.713680267333984E-03</wall> |
| </partial> |
| <partial label="sum_band:sym" calls="11"> |
| <cpu>2.262999999999238E-03</cpu> |
| <wall>2.478361129760742E-03</wall> |
| </partial> |
| <partial label="mix_rho" calls="11"> |
| <cpu>1.418900000000001E-02</cpu> |
| <wall>1.522231101989746E-02</wall> |
| </partial> |
| <partial label="ions" calls="1"> |
| <cpu>1.148270000000018E-01</cpu> |
| <wall>1.178970336914062E-01</wall> |
| </partial> |
| <partial label="forces" calls="1"> |
| <cpu>1.148170000000004E-01</cpu> |
| <wall>1.178860664367676E-01</wall> |
| </partial> |
| <partial label="frc_us" calls="1"> |
| <cpu>9.909799999999969E-02</cpu> |
| <wall>1.001689434051514E-01</wall> |
| </partial> |
| <partial label="frc_lc" calls="1"> |
| <cpu>9.090000000000487E-04</cpu> |
| <wall>1.856803894042969E-03</wall> |
| </partial> |
| <partial label="frc_cc" calls="1"> |
| <cpu>9.050000000000225E-03</cpu> |
| <wall>1.009893417358398E-02</wall> |
| </partial> |
| <partial label="frc_scc" calls="1"> |
| <cpu>4.659000000000191E-03</cpu> |
| <wall>4.653930664062500E-03</wall> |
| </partial> |
| </timing_info> |
| <closed DATE=" 3 Mar 2026" TIME="13: 9:16"></closed> |
| </qes:espresso> |
|
|
