| <?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="13:10:58">This run was terminated on: 13:10:58 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">1.593555695823672E-02 4.175733948220598E-02 -1.030277809680253E-01</atom> |
| <atom name="C" index="2">1.818477057484118E+00 1.675848040364035E+00 1.686944300050530E+00</atom> |
| <atom name="C" index="3">1.017789617760314E+01 1.013301534360152E+01 1.357136451018044E+01</atom> |
| <atom name="C" index="4">5.082619108177600E+00 4.997622861196080E+00 1.719320401538873E+00</atom> |
| <atom name="C" index="5">3.262260073121674E+00 1.025740558605734E-02 3.367186758546845E+00</atom> |
| <atom name="C" index="6">5.035825613346852E+00 1.673018234157799E+00 4.877680841527092E+00</atom> |
| <atom name="C" index="7">6.688806085643237E+00 3.379099109357304E+00 3.385430777594248E+00</atom> |
| <atom name="C" index="8">8.328715116127640E+00 5.175081864871188E+00 4.973648144601887E+00</atom> |
| <atom name="C" index="9">9.160042977872354E-02 3.410690554844928E+00 3.309266906224965E+00</atom> |
| <atom name="C" index="10">1.852905837179778E+00 4.942707471394055E+00 5.142337289000000E+00</atom> |
| <atom name="C" index="11">3.464867864765972E+00 6.677288648894802E+00 3.501895440155533E+00</atom> |
| <atom name="C" index="12">5.031863834912102E+00 8.453093938656638E+00 5.080086655359618E+00</atom> |
| <atom name="C" index="13">3.357636200760477E+00 3.446936816276528E+00 6.815626893343903E+00</atom> |
| <atom name="C" index="14">4.890277479218581E+00 5.178732097829891E+00 8.268733617206710E+00</atom> |
| <atom name="C" index="15">6.838214551923468E+00 6.847111281642601E+00 6.637571687188552E+00</atom> |
| <atom name="C" index="16">8.387000019483853E+00 8.321342394305368E+00 8.405509249789386E+00</atom> |
| </atomic_positions> |
| <cell> |
| <a1>0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00</a1> |
| <a2>6.740653075229095E+00 0.000000000000000E+00 6.740653075229095E+00</a2> |
| <a3>6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00</a3> |
| </cell> |
| </atomic_structure> |
| <dft> |
| <functional>PBE</functional> |
| </dft> |
| <spin> |
| <lsda>false</lsda> |
| <noncolin>false</noncolin> |
| <spinorbit>false</spinorbit> |
| </spin> |
| <bands> |
| <tot_charge>0.000000000000000E+00</tot_charge> |
| <occupations>fixed</occupations> |
| </bands> |
| <basis> |
| <gamma_only>false</gamma_only> |
| <ecutwfc>3.000000000000000E+01</ecutwfc> |
| <ecutrho>1.200000000000000E+02</ecutrho> |
| </basis> |
| <electron_control> |
| <diagonalization>davidson</diagonalization> |
| <mixing_mode>plain</mixing_mode> |
| <mixing_beta>7.000000000000000E-01</mixing_beta> |
| <conv_thr>5.000000000000000E-11</conv_thr> |
| <mixing_ndim>8</mixing_ndim> |
| <max_nstep>100</max_nstep> |
| <exx_nstep>100</exx_nstep> |
| <real_space_q>false</real_space_q> |
| <real_space_beta>false</real_space_beta> |
| <tq_smoothing>false</tq_smoothing> |
| <tbeta_smoothing>false</tbeta_smoothing> |
| <diago_thr_init>0.000000000000000E+00</diago_thr_init> |
| <diago_full_acc>false</diago_full_acc> |
| <diago_cg_maxiter>20</diago_cg_maxiter> |
| <diago_ppcg_maxiter>20</diago_ppcg_maxiter> |
| <diago_rmm_ndim>4</diago_rmm_ndim> |
| <diago_gs_nblock>16</diago_gs_nblock> |
| <diago_rmm_conv>false</diago_rmm_conv> |
| </electron_control> |
| <k_points_IBZ> |
| <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack> |
| </k_points_IBZ> |
| <ion_control> |
| <ion_dynamics>none</ion_dynamics> |
| <upscale>1.000000000000000E+02</upscale> |
| <remove_rigid_rot>false</remove_rigid_rot> |
| <refold_pos>false</refold_pos> |
| </ion_control> |
| <cell_control> |
| <cell_dynamics>none</cell_dynamics> |
| <pressure>0.000000000000000E+00</pressure> |
| <wmass>1.921760000000000E+02</wmass> |
| <cell_do_free>all</cell_do_free> |
| </cell_control> |
| <symmetry_flags> |
| <nosym>false</nosym> |
| <nosym_evc>false</nosym_evc> |
| <noinv>false</noinv> |
| <no_t_rev>false</no_t_rev> |
| <force_symmorphic>false</force_symmorphic> |
| <use_all_frac>false</use_all_frac> |
| </symmetry_flags> |
| </input> |
| <output> |
| <convergence_info> |
| <scf_conv> |
| <convergence_achieved>true</convergence_achieved> |
| <n_scf_steps>13</n_scf_steps> |
| <scf_error>5.346538433036317E-12</scf_error> |
| </scf_conv> |
| </convergence_info> |
| <algorithmic_info> |
| <real_space_q>false</real_space_q> |
| <real_space_beta>false</real_space_beta> |
| <uspp>false</uspp> |
| <paw>false</paw> |
| </algorithmic_info> |
| <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/"> |
| <species name="C"> |
| <mass>1.201100000000000E+01</mass> |
| <pseudo_file>C.upf</pseudo_file> |
| </species> |
| </atomic_species> |
| <atomic_structure nat="16" alat="4.76636150711855"> |
| <atomic_positions> |
| <atom name="C" index="1">1.593555695823672E-02 4.175733948220598E-02 -1.030277809680253E-01</atom> |
| <atom name="C" index="2">1.818477057484118E+00 1.675848040364035E+00 1.686944300050530E+00</atom> |
| <atom name="C" index="3">1.017789617760314E+01 1.013301534360152E+01 1.357136451018044E+01</atom> |
| <atom name="C" index="4">5.082619108177600E+00 4.997622861196080E+00 1.719320401538873E+00</atom> |
| <atom name="C" index="5">3.262260073121674E+00 1.025740558605734E-02 3.367186758546845E+00</atom> |
| <atom name="C" index="6">5.035825613346852E+00 1.673018234157799E+00 4.877680841527092E+00</atom> |
| <atom name="C" index="7">6.688806085643237E+00 3.379099109357304E+00 3.385430777594248E+00</atom> |
| <atom name="C" index="8">8.328715116127640E+00 5.175081864871188E+00 4.973648144601887E+00</atom> |
| <atom name="C" index="9">9.160042977872354E-02 3.410690554844928E+00 3.309266906224965E+00</atom> |
| <atom name="C" index="10">1.852905837179778E+00 4.942707471394055E+00 5.142337289000000E+00</atom> |
| <atom name="C" index="11">3.464867864765972E+00 6.677288648894802E+00 3.501895440155533E+00</atom> |
| <atom name="C" index="12">5.031863834912102E+00 8.453093938656638E+00 5.080086655359618E+00</atom> |
| <atom name="C" index="13">3.357636200760477E+00 3.446936816276528E+00 6.815626893343903E+00</atom> |
| <atom name="C" index="14">4.890277479218581E+00 5.178732097829891E+00 8.268733617206710E+00</atom> |
| <atom name="C" index="15">6.838214551923468E+00 6.847111281642601E+00 6.637571687188552E+00</atom> |
| <atom name="C" index="16">8.387000019483853E+00 8.321342394305368E+00 8.405509249789386E+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>-9.619648984040106E+01</etot> |
| <eband>1.023198154008511E+01</eband> |
| <ehart>7.994508406437796E+00</ehart> |
| <vtxc>-3.818235450433451E+01</vtxc> |
| <etxc>-3.473491457907110E+01</etxc> |
| <ewald>-1.018814028249077E+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>5.087951842265057E-01</fermi_energy> |
| <highestOccupiedLevel>5.087951842265057E-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"> |
| -3.030889037209498E-01 -1.011827660422579E-01 -9.686899565255569E-02 |
| -9.090562853039924E-02 -8.546373434054561E-02 |
| -1.988673001500282E-02 -1.547273502810280E-02 -3.695174668556393E-03 |
| -1.214196894738365E-04 1.385520961788340E-02 |
| 2.081287104531591E-02 2.641744665117004E-02 2.902277229884128E-02 |
| 3.620691102636230E-02 3.947272864495012E-02 |
| 2.466817231438967E-01 2.511030397937368E-01 2.555463125235512E-01 |
| 2.579610451466861E-01 2.626629681409397E-01 |
| 2.636489739557001E-01 3.660852455545590E-01 3.734453924339272E-01 |
| 3.774600200345737E-01 3.845132852949612E-01 |
| 3.850852632151157E-01 3.992974645176652E-01 4.047448426178508E-01 |
| 4.094671473267267E-01 4.782742925350052E-01 |
| 5.005128580354579E-01 5.087951842265057E-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"> |
| -2.753780155335228E-01 -1.937509561923169E-01 -1.060800107491822E-01 |
| -9.351077204438785E-02 -8.852597853780933E-02 |
| -5.741383358772320E-02 -5.464545217340255E-02 -4.320484444669671E-02 |
| 3.553587644338528E-02 4.869681698341354E-02 |
| 4.995788167628230E-02 1.068515703754631E-01 1.093819728920074E-01 |
| 1.212581902498197E-01 1.500601667868281E-01 |
| 2.017150861916688E-01 2.067603851676687E-01 2.166157014802726E-01 |
| 2.725723267434785E-01 2.782646418332663E-01 |
| 2.827922689140221E-01 2.988902518282086E-01 3.076179651094220E-01 |
| 3.182397648320644E-01 3.374407045432833E-01 |
| 3.443599083268354E-01 3.511301201954204E-01 3.695730207419813E-01 |
| 3.948606815729988E-01 4.152826753209958E-01 |
| 4.504355212429507E-01 4.687963254251496E-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"> |
| -2.666586306041842E-01 -1.646758780652905E-01 -1.388881508169234E-01 |
| -1.285712014126237E-01 -1.256138507405209E-01 |
| -1.148802063271812E-01 2.404642678287388E-02 3.249741315178838E-02 |
| 4.208449542191423E-02 4.747371840521201E-02 |
| 9.323125003925720E-02 1.032779451430362E-01 1.066298210995615E-01 |
| 1.124615002347167E-01 1.941691739563471E-01 |
| 1.988691009097348E-01 2.050324243242243E-01 2.084942649133034E-01 |
| 2.271464389328160E-01 2.708965764868108E-01 |
| 2.749080364055713E-01 2.810973158817611E-01 2.858766993943002E-01 |
| 2.944881139261487E-01 3.090942920628135E-01 |
| 3.626561544035425E-01 3.738440045507361E-01 3.765691495655756E-01 |
| 3.884251618867450E-01 4.056955322420018E-01 |
| 4.159196247698194E-01 4.220856449125392E-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"> |
| -2.368337396350218E-01 -2.046185160314852E-01 -1.859373680771570E-01 |
| -1.285656249216136E-01 -1.166250007815018E-01 |
| -3.291191248424558E-02 -2.550671144261838E-02 -1.383829990302518E-02 |
| 4.768724778411880E-02 6.191033966340176E-02 |
| 8.858706209127287E-02 1.438757060577186E-01 1.571358553393545E-01 |
| 1.724876648606001E-01 1.946207805847188E-01 |
| 2.042644503171261E-01 2.126987500326701E-01 2.235480979553509E-01 |
| 2.290540973413965E-01 2.352397777901084E-01 |
| 2.642064095913137E-01 2.745472566922826E-01 2.918974457203987E-01 |
| 3.051733773278811E-01 3.062217108539779E-01 |
| 3.152648818460781E-01 3.315709857372419E-01 3.387544083369676E-01 |
| 3.578419539223631E-01 3.679449311001343E-01 |
| 3.812638617740088E-01 4.422399208210800E-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"> |
| -2.752723262001244E-01 -1.938185929487107E-01 -1.050442579938672E-01 |
| -9.692652932625626E-02 -9.025739463753779E-02 |
| -5.973343517161515E-02 -4.822907075215976E-02 -4.578720877036651E-02 |
| 4.088411901067538E-02 4.928959051126034E-02 |
| 5.281570010968546E-02 1.089703327688127E-01 1.156536328703055E-01 |
| 1.250901199500329E-01 1.473140513895702E-01 |
| 1.930571329531928E-01 1.996829883425886E-01 2.063346907190052E-01 |
| 2.754045853535426E-01 2.794528399717393E-01 |
| 2.852427315459837E-01 2.926976982018071E-01 3.005406555588540E-01 |
| 3.089057340061801E-01 3.434908933202837E-01 |
| 3.472724638942894E-01 3.561888661973086E-01 3.634774646790582E-01 |
| 4.067056627994478E-01 4.108357954282748E-01 |
| 4.627416335790670E-01 4.687138088666075E-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"> |
| -2.752638204331414E-01 -1.938866845304974E-01 -1.066899254007496E-01 |
| -9.264137966361645E-02 -8.946487892001710E-02 |
| -6.015809010358536E-02 -4.924717965193152E-02 -4.344020249165545E-02 |
| 3.217795282281699E-02 4.694155820625283E-02 |
| 5.190369044619313E-02 1.035591152632143E-01 1.098834380477835E-01 |
| 1.199561025554879E-01 1.516315885779557E-01 |
| 2.051361628527075E-01 2.141808425776844E-01 2.157444244960520E-01 |
| 2.707228152179083E-01 2.791201292316178E-01 |
| 2.804487621431067E-01 3.000282165715333E-01 3.099735901800847E-01 |
| 3.177644308019270E-01 3.391880875351436E-01 |
| 3.417829588342196E-01 3.511932144438072E-01 3.670558514647451E-01 |
| 3.980574626842074E-01 4.130780666049030E-01 |
| 4.461216517319538E-01 4.657497325794716E-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"> |
| -2.771329606465470E-01 -1.870362367174494E-01 -1.023734829617680E-01 |
| -9.741073871688802E-02 -8.881166260169257E-02 |
| -6.654506300278282E-02 -5.635108306401358E-02 -4.635690441139299E-02 |
| 3.866693850707476E-02 5.012598077696669E-02 |
| 5.482109071549302E-02 1.042274735362612E-01 1.138430274826440E-01 |
| 1.242284957466276E-01 1.462303976940539E-01 |
| 2.046724817146745E-01 2.083858724815641E-01 2.182293943887622E-01 |
| 2.696895997856715E-01 2.738656631730967E-01 |
| 2.828455513949155E-01 3.025437996472110E-01 3.068466848022011E-01 |
| 3.203370012533528E-01 3.406366798344875E-01 |
| 3.440385878562079E-01 3.498246294918929E-01 3.653669266915140E-01 |
| 3.899430269253187E-01 4.156141403070622E-01 |
| 4.500957412318075E-01 4.683962933867186E-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"> |
| -2.665041228407852E-01 -1.649570072965300E-01 -1.384218298593707E-01 |
| -1.336618851678893E-01 -1.228899220160287E-01 |
| -1.132413507770786E-01 2.998601099374327E-02 3.596267605466752E-02 |
| 3.959217239255580E-02 4.508857464779278E-02 |
| 9.174288746692193E-02 9.861521198074366E-02 1.058135203740462E-01 |
| 1.153806656452491E-01 1.917967162177072E-01 |
| 1.974981973509739E-01 2.030726479167378E-01 2.093079222892576E-01 |
| 2.275428442091592E-01 2.673085068403066E-01 |
| 2.707815460083776E-01 2.835621203737809E-01 2.913282036917493E-01 |
| 2.973133213804968E-01 3.062355650545290E-01 |
| 3.704592149148543E-01 3.767994608367020E-01 3.835831627485394E-01 |
| 3.904431438736686E-01 3.961433418216682E-01 |
| 4.120684535592559E-01 4.223547429220835E-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"> |
| -2.664470807141653E-01 -1.649474416361210E-01 -1.429435908532203E-01 |
| -1.283677905371009E-01 -1.222057550452242E-01 |
| -1.142930841389981E-01 2.480002299637355E-02 3.441889458899293E-02 |
| 4.060402049115824E-02 4.824690205517242E-02 |
| 9.196191900704634E-02 1.019120768692691E-01 1.073981875470995E-01 |
| 1.143609169671203E-01 1.938589411667440E-01 |
| 1.978285660582836E-01 2.044371033535397E-01 2.061408134399706E-01 |
| 2.255718242724447E-01 2.658875094512452E-01 |
| 2.735693493440218E-01 2.819699122217617E-01 2.885396614065577E-01 |
| 2.952665123643132E-01 3.119899458767639E-01 |
| 3.609929041577617E-01 3.749779922593826E-01 3.816176104720728E-01 |
| 3.947555731967728E-01 4.030956548681050E-01 |
| 4.092411563478672E-01 4.266376353574171E-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"> |
| -2.293558315102414E-01 -2.097035380983790E-01 -1.972300865947155E-01 |
| -1.196138267510571E-01 -1.103353471591222E-01 |
| -4.214959507984550E-02 -2.656221090620168E-02 -1.328110195991611E-02 |
| 5.640815794371165E-02 6.219537489545003E-02 |
| 8.823402415614270E-02 1.433994238032875E-01 1.666865511264657E-01 |
| 1.695408840637637E-01 1.907745511437078E-01 |
| 1.975877831543224E-01 2.133857281788873E-01 2.203437955862549E-01 |
| 2.265684427497504E-01 2.315534756433631E-01 |
| 2.637008019695514E-01 2.728563352152273E-01 2.859315091436099E-01 |
| 3.065628879519502E-01 3.128714150634398E-01 |
| 3.169825417679619E-01 3.263839204468248E-01 3.455948217719736E-01 |
| 3.568321812509265E-01 3.694760788785992E-01 |
| 3.785413903176875E-01 4.498120974395284E-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"> |
| -2.365529948026502E-01 -2.024986519247174E-01 -1.895317448921939E-01 |
| -1.266569984704001E-01 -1.186906711321432E-01 |
| -3.147818196004545E-02 -2.196318918907766E-02 -1.852693846827795E-02 |
| 5.873198389726142E-02 6.191144681414867E-02 |
| 8.095931297485959E-02 1.426455097383752E-01 1.654215413195520E-01 |
| 1.778441067553108E-01 1.891899888474762E-01 |
| 1.947181483697174E-01 2.129925200737393E-01 2.227598841726945E-01 |
| 2.258724487811154E-01 2.344486924637303E-01 |
| 2.666779177042568E-01 2.719582629673596E-01 2.807087818820138E-01 |
| 3.044926689382751E-01 3.094415767017318E-01 |
| 3.138041029848665E-01 3.301102251259997E-01 3.532683264475711E-01 |
| 3.601060993307335E-01 3.659248196933920E-01 |
| 3.744395129131626E-01 4.529370005186736E-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"> |
| -2.299438778604062E-01 -2.069155815915646E-01 -1.995696976836130E-01 |
| -1.172599012141414E-01 -1.129292966635113E-01 |
| -4.221486739499640E-02 -2.403685004499515E-02 -1.058741501070408E-02 |
| 4.590831567196210E-02 6.161874627362248E-02 |
| 9.242337972877529E-02 1.430209768080765E-01 1.579206547198442E-01 |
| 1.644154684475124E-01 1.964401425254284E-01 |
| 2.030069457793061E-01 2.156691590708483E-01 2.246824845702821E-01 |
| 2.286795431301809E-01 2.352319951275641E-01 |
| 2.549119012559783E-01 2.715899485186657E-01 2.920820539092961E-01 |
| 3.053433092003585E-01 3.181878723018726E-01 |
| 3.202980191871307E-01 3.280385111317206E-01 3.467424423990170E-01 |
| 3.513958212214774E-01 3.729097595048301E-01 |
| 3.793810092098951E-01 4.379676326630534E-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"> |
| -2.299506246033969E-01 -2.056561711978509E-01 -2.009368654360961E-01 |
| -1.174932283276570E-01 -1.134174113047134E-01 |
| -4.206068507709600E-02 -2.432187187133695E-02 -1.266992116923734E-02 |
| 5.683446952437662E-02 6.214295435029780E-02 |
| 8.714755545319450E-02 1.408625915715010E-01 1.695231920276096E-01 |
| 1.723559868734635E-01 1.902069365040404E-01 |
| 1.969984912161722E-01 2.116964984047514E-01 2.183848015560841E-01 |
| 2.237180271667401E-01 2.324058705517218E-01 |
| 2.634420194545503E-01 2.706905842773123E-01 2.863546892024241E-01 |
| 3.030624851386601E-01 3.108931587926992E-01 |
| 3.159141424271398E-01 3.281875099608672E-01 3.576835537664850E-01 |
| 3.611797618548236E-01 3.669488990971089E-01 |
| 3.723358517809455E-01 4.551345182807908E-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"> |
| -2.366089864387319E-01 -2.021073409473645E-01 -1.897778436319468E-01 |
| -1.288074776336086E-01 -1.154981491375178E-01 |
| -3.470066978782187E-02 -1.890061374507843E-02 -1.645976434935940E-02 |
| 4.761230562339161E-02 5.915171529288972E-02 |
| 8.800250315018476E-02 1.428088557591302E-01 1.570923936122978E-01 |
| 1.716228746985705E-01 1.982438636021806E-01 |
| 2.026234674309630E-01 2.149783155149546E-01 2.238002832472046E-01 |
| 2.296465522834275E-01 2.386143382225908E-01 |
| 2.619893711858111E-01 2.691159121243484E-01 2.934001511159101E-01 |
| 2.994611205775811E-01 3.110944594893310E-01 |
| 3.182749742230544E-01 3.293973659159553E-01 3.431600011746770E-01 |
| 3.541349214434385E-01 3.724965591960264E-01 |
| 3.810344448501011E-01 4.381184090074844E-01 |
| </eigenvalues> |
| <occupations size="32"> |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 |
| </occupations> |
| </ks_energies> |
| </band_structure> |
| <forces rank="2" dims=" 3 16"> |
| 1.257457556900841E-02 -2.371790651099855E-02 2.816532534309581E-02 |
| -8.164165852217750E-02 2.986190749025060E-02 -2.507005493362341E-02 |
| -2.008885197230462E-02 2.118439819715759E-03 -4.178948824000758E-02 |
| 6.823962145282612E-03 4.687144787531236E-02 -1.732089900492859E-02 |
| 4.383106207213971E-02 1.526738096039393E-03 -2.880620330004102E-02 |
| 6.698675721562556E-03 3.438039520403609E-04 8.257052122720195E-02 |
| 2.466920962105467E-02 -1.410519302644487E-02 -2.900279769794667E-02 |
| 3.454246293605773E-02 -5.641491982882364E-02 3.395247243512770E-02 |
| -3.047385132203389E-02 -3.733821073744297E-03 1.068550957329670E-02 |
| -8.385427654876917E-02 5.758319028310373E-02 -5.005683800678934E-02 |
| -2.474164367121041E-02 9.120576707320143E-03 -4.412383090116365E-02 |
| 3.911026488372820E-02 2.894587939653053E-02 -2.442123908344498E-02 |
| 9.401747369258275E-03 -7.501284720862515E-02 -2.330190051271595E-02 |
| 9.175973121565280E-02 -2.547595094995873E-02 6.596736437006928E-02 |
| -7.064811662312641E-02 -2.388786395954926E-02 2.460098700142680E-02 |
| 4.203670712587706E-02 4.597651893783164E-02 3.795107173044296E-02 |
| </forces> |
| </output> |
| <exit_status>0</exit_status> |
| <timing_info> |
| <total label="PWSCF"> |
| <cpu>1.153335900000000E+01</cpu> |
| <wall>1.313100290298462E+01</wall> |
| </total> |
| <partial label="init_run" calls="1"> |
| <cpu>4.027330000000000E-01</cpu> |
| <wall>4.886920452117920E-01</wall> |
| </partial> |
| <partial label="hinit0" calls="1"> |
| <cpu>1.023100000000000E-02</cpu> |
| <wall>1.252102851867676E-02</wall> |
| </partial> |
| <partial label="init_vloc" calls="1"> |
| <cpu>1.135999999999998E-03</cpu> |
| <wall>1.245021820068359E-03</wall> |
| </partial> |
| <partial label="init_us_1" calls="1"> |
| <cpu>3.909000000000003E-03</cpu> |
| <wall>3.908157348632812E-03</wall> |
| </partial> |
| <partial label="fft" calls="150"> |
| <cpu>3.759099999999549E-02</cpu> |
| <wall>4.755949974060059E-02</wall> |
| </partial> |
| <partial label="fft_scatter" calls="45781"> |
| <cpu>3.074831999999974E+00</cpu> |
| <wall>3.790242195129395E+00</wall> |
| </partial> |
| <partial label="potinit" calls="1"> |
| <cpu>7.450999999999999E-03</cpu> |
| <wall>9.504079818725586E-03</wall> |
| </partial> |
| <partial label="v_of_rho" calls="14"> |
| <cpu>7.018499999999683E-02</cpu> |
| <wall>8.007311820983887E-02</wall> |
| </partial> |
| <partial label="v_xc" calls="15"> |
| <cpu>7.042800000000149E-02</cpu> |
| <wall>8.098983764648438E-02</wall> |
| </partial> |
| <partial label="v_h" calls="14"> |
| <cpu>4.554000000000613E-03</cpu> |
| <wall>4.921674728393555E-03</wall> |
| </partial> |
| <partial label="wfcinit" calls="1"> |
| <cpu>3.790930000000000E-01</cpu> |
| <wall>4.598200321197510E-01</wall> |
| </partial> |
| <partial label="init_us_2" calls="392"> |
| <cpu>1.662969999999966E-01</cpu> |
| <wall>1.814355850219727E-01</wall> |
| </partial> |
| <partial label="init_us_2:cp" calls="392"> |
| <cpu>1.637730000000079E-01</cpu> |
| <wall>1.792342662811279E-01</wall> |
| </partial> |
| <partial label="wfcinit:atom" calls="14"> |
| <cpu>4.225999999999952E-03</cpu> |
| <wall>6.497621536254883E-03</wall> |
| </partial> |
| <partial label="atomic_wfc" calls="14"> |
| <cpu>4.171000000000036E-03</cpu> |
| <wall>6.432294845581055E-03</wall> |
| </partial> |
| <partial label="wfcinit:wfcr" calls="14"> |
| <cpu>3.590640000000000E-01</cpu> |
| <wall>4.304857254028320E-01</wall> |
| </partial> |
| <partial label="wfcrot" calls="14"> |
| <cpu>3.589889999999999E-01</cpu> |
| <wall>4.304189682006836E-01</wall> |
| </partial> |
| <partial label="rotwfck" calls="14"> |
| <cpu>3.587890000000000E-01</cpu> |
| <wall>4.301960468292236E-01</wall> |
| </partial> |
| <partial label="rotwfck:hpsi" calls="14"> |
| <cpu>2.966220000000001E-01</cpu> |
| <wall>3.671574592590332E-01</wall> |
| </partial> |
| <partial label="h_psi_bgrp" calls="826"> |
| <cpu>7.500992999999978E+00</cpu> |
| <wall>8.804789304733276E+00</wall> |
| </partial> |
| <partial label="h_psi" calls="826"> |
| <cpu>7.496424999999998E+00</cpu> |
| <wall>8.800476551055908E+00</wall> |
| </partial> |
| <partial label="h_psi:pot" calls="826"> |
| <cpu>7.453443000000011E+00</cpu> |
| <wall>8.751859188079834E+00</wall> |
| </partial> |
| <partial label="vloc_psi" calls="826"> |
| <cpu>5.683358999999998E+00</cpu> |
| <wall>6.897191047668457E+00</wall> |
| </partial> |
| <partial label="fftw" calls="45618"> |
| <cpu>6.067163000000027E+00</cpu> |
| <wall>7.369014501571655E+00</wall> |
| </partial> |
| <partial label="h_psi:calbec" calls="826"> |
| <cpu>8.015920000000065E-01</cpu> |
| <wall>8.730592727661133E-01</wall> |
| </partial> |
| <partial label="calbec" calls="882"> |
| <cpu>8.562869999999805E-01</cpu> |
| <wall>9.284954071044922E-01</wall> |
| </partial> |
| <partial label="add_vuspsi" calls="826"> |
| <cpu>9.582459999999955E-01</cpu> |
| <wall>9.721593856811523E-01</wall> |
| </partial> |
| <partial label="rotwfck:hc" calls="14"> |
| <cpu>3.042400000000006E-02</cpu> |
| <wall>3.103876113891602E-02</wall> |
| </partial> |
| <partial label="rotwfck:diag" calls="14"> |
| <cpu>2.113700000000002E-02</cpu> |
| <wall>2.134346961975098E-02</wall> |
| </partial> |
| <partial label="cdiaghg" calls="812"> |
| <cpu>8.306320000000049E-01</cpu> |
| <wall>8.395857810974121E-01</wall> |
| </partial> |
| <partial label="rotwfck:evc" calls="14"> |
| <cpu>1.029799999999997E-02</cpu> |
| <wall>1.036548614501953E-02</wall> |
| </partial> |
| <partial label="electrons" calls="1"> |
| <cpu>1.098374100000000E+01</cpu> |
| <wall>1.248490095138550E+01</wall> |
| </partial> |
| <partial label="c_bands" calls="13"> |
| <cpu>9.919811000000001E+00</cpu> |
| <wall>1.120243787765503E+01</wall> |
| </partial> |
| <partial label="cegterg" calls="182"> |
| <cpu>9.490497000000003E+00</cpu> |
| <wall>1.075800704956055E+01</wall> |
| </partial> |
| <partial label="cegterg:init" calls="182"> |
| <cpu>1.232349999999975E-01</cpu> |
| <wall>1.245424747467041E-01</wall> |
| </partial> |
| <partial label="cegterg:upda" calls="630"> |
| <cpu>1.822219999999994E-01</cpu> |
| <wall>1.879317760467529E-01</wall> |
| </partial> |
| <partial label="g_psi" calls="630"> |
| <cpu>2.301600000001613E-02</cpu> |
| <wall>2.387118339538574E-02</wall> |
| </partial> |
| <partial label="cegterg:over" calls="630"> |
| <cpu>5.213819999999991E-01</cpu> |
| <wall>5.313820838928223E-01</wall> |
| </partial> |
| <partial label="cegterg:diag" calls="798"> |
| <cpu>8.149910000000009E-01</cpu> |
| <wall>8.226001262664795E-01</wall> |
| </partial> |
| <partial label="cegterg:last" calls="512"> |
| <cpu>4.254210000000036E-01</cpu> |
| <wall>4.310753345489502E-01</wall> |
| </partial> |
| <partial label="sum_band" calls="13"> |
| <cpu>9.725920000000006E-01</cpu> |
| <wall>1.165924072265625E+00</wall> |
| </partial> |
| <partial label="sum_band:wei" calls="13"> |
| <cpu>7.800000000379725E-05</cpu> |
| <wall>8.273124694824219E-05</wall> |
| </partial> |
| <partial label="sum_band:loo" calls="13"> |
| <cpu>9.652379999999994E-01</cpu> |
| <wall>1.157537460327148E+00</wall> |
| </partial> |
| <partial label="sum_band:buf" calls="182"> |
| <cpu>1.248300000000491E-02</cpu> |
| <wall>1.450753211975098E-02</wall> |
| </partial> |
| <partial label="sum_band:ini" calls="182"> |
| <cpu>7.027400000000661E-02</cpu> |
| <wall>7.715940475463867E-02</wall> |
| </partial> |
| <partial label="ffts" calls="13"> |
| <cpu>3.263000000000460E-03</cpu> |
| <wall>3.723144531250000E-03</wall> |
| </partial> |
| <partial label="sum_band:sym" calls="13"> |
| <cpu>2.702000000001092E-03</cpu> |
| <wall>3.155231475830078E-03</wall> |
| </partial> |
| <partial label="mix_rho" calls="13"> |
| <cpu>1.998500000000014E-02</cpu> |
| <wall>2.039003372192383E-02</wall> |
| </partial> |
| <partial label="ions" calls="1"> |
| <cpu>1.225030000000000E-01</cpu> |
| <wall>1.245281696319580E-01</wall> |
| </partial> |
| <partial label="forces" calls="1"> |
| <cpu>1.224950000000007E-01</cpu> |
| <wall>1.245191097259521E-01</wall> |
| </partial> |
| <partial label="frc_us" calls="1"> |
| <cpu>1.072009999999999E-01</cpu> |
| <wall>1.072330474853516E-01</wall> |
| </partial> |
| <partial label="frc_lc" calls="1"> |
| <cpu>7.340000000013447E-04</cpu> |
| <wall>1.688957214355469E-03</wall> |
| </partial> |
| <partial label="frc_cc" calls="1"> |
| <cpu>8.936000000000277E-03</cpu> |
| <wall>9.971141815185547E-03</wall> |
| </partial> |
| <partial label="frc_scc" calls="1"> |
| <cpu>4.509999999999792E-03</cpu> |
| <wall>4.508972167968750E-03</wall> |
| </partial> |
| </timing_info> |
| <closed DATE=" 3 Mar 2026" TIME="13:10:58"></closed> |
| </qes:espresso> |
|
|
