mirror of https://gitlab.com/QEF/q-e.git
766 lines
32 KiB
XML
766 lines
32 KiB
XML
<?xml version="1.0" encoding="UTF-8"?>
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<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_210716.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
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<!--All quantities are in Hartree atomic units unless otherwise specified-->
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<general_info>
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<xml_format NAME="QEXSD" VERSION="21.07.16">QEXSD_21.07.16</xml_format>
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<creator NAME="PWSCF" VERSION="7.0rc1">XML file generated by PWSCF</creator>
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<created DATE=" 1Dec2021" TIME="11:19:49">This run was terminated on: 11:19:49 1 Dec 2021</created>
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<job></job>
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</general_info>
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<parallel_info>
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<nprocs>4</nprocs>
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<nthreads>1</nthreads>
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<ntasks>1</ntasks>
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<nbgrp>1</nbgrp>
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<npool>1</npool>
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<ndiag>4</ndiag>
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</parallel_info>
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<input>
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<control_variables>
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<title></title>
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<calculation>scf</calculation>
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<restart_mode>from_scratch</restart_mode>
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<prefix>Al001_bc2_GCSCF_vp05</prefix>
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<pseudo_dir>/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/</pseudo_dir>
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<outdir>/Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/</outdir>
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<stress>false</stress>
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<forces>true</forces>
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<wf_collect>true</wf_collect>
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<disk_io>low</disk_io>
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<max_seconds>10000000</max_seconds>
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<nstep>1</nstep>
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<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
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<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
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<press_conv_thr>5.000000000000000e-1</press_conv_thr>
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<verbosity>low</verbosity>
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<print_every>100000</print_every>
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<fcp>false</fcp>
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<rism>false</rism>
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</control_variables>
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<atomic_species ntyp="1">
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<species name="Al">
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<mass>2.698153800000000e1</mass>
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<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
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</species>
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</atomic_species>
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<atomic_structure nat="4" alat="1.082227268674e1">
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<atomic_positions>
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<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
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<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
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<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
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<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
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</atomic_positions>
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<cell>
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<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
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<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
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<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
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</cell>
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</atomic_structure>
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<dft>
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<functional>PBE</functional>
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</dft>
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<spin>
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<lsda>false</lsda>
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<noncolin>false</noncolin>
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<spinorbit>false</spinorbit>
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</spin>
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<bands>
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<smearing degauss="1.500000000000e-2">mp</smearing>
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<tot_charge>0.000000000000000e0</tot_charge>
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<occupations>smearing</occupations>
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</bands>
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<basis>
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<gamma_only>false</gamma_only>
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<ecutwfc>1.000000000000000e1</ecutwfc>
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<ecutrho>4.000000000000000e1</ecutrho>
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</basis>
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<electron_control>
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<diagonalization>davidson</diagonalization>
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<mixing_mode>plain</mixing_mode>
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<mixing_beta>3.000000000000000e-1</mixing_beta>
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<conv_thr>5.000000000000000e-7</conv_thr>
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<mixing_ndim>8</mixing_ndim>
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<max_nstep>100</max_nstep>
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<real_space_q>false</real_space_q>
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<real_space_beta>false</real_space_beta>
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<tq_smoothing>false</tq_smoothing>
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<tbeta_smoothing>false</tbeta_smoothing>
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<diago_thr_init>0.000000000000000e0</diago_thr_init>
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<diago_full_acc>false</diago_full_acc>
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<diago_cg_maxiter>20</diago_cg_maxiter>
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<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
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<diago_rmm_ndim>4</diago_rmm_ndim>
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<diago_rmm_conv>false</diago_rmm_conv>
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<diago_gs_nblock>16</diago_gs_nblock>
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</electron_control>
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<k_points_IBZ>
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<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
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</k_points_IBZ>
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<ion_control>
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<ion_dynamics>none</ion_dynamics>
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<upscale>1.000000000000000e2</upscale>
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<remove_rigid_rot>false</remove_rigid_rot>
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<refold_pos>false</refold_pos>
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</ion_control>
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<cell_control>
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<cell_dynamics>none</cell_dynamics>
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<pressure>0.000000000000000e0</pressure>
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<wmass>1.079261520000000e2</wmass>
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<cell_factor>0.000000000000000e0</cell_factor>
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<fix_volume>false</fix_volume>
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<fix_area>false</fix_area>
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<isotropic>false</isotropic>
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</cell_control>
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<symmetry_flags>
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<nosym>false</nosym>
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<nosym_evc>false</nosym_evc>
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<noinv>false</noinv>
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<no_t_rev>false</no_t_rev>
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<force_symmorphic>false</force_symmorphic>
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<use_all_frac>false</use_all_frac>
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</symmetry_flags>
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<boundary_conditions>
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<assume_isolated>esm</assume_isolated>
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<esm>
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<bc>bc2</bc>
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<nfit>4</nfit>
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<w>0.000000000000000e0</w>
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<efield>0.000000000000000e0</efield>
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<debug>false</debug>
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<debug_gpmax>0</debug_gpmax>
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</esm>
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<gcscf>
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<ignore_mun>false</ignore_mun>
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<mu>-4.751000000000000e0</mu>
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<conv_thr>1.000000000000000e-2</conv_thr>
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<gk>4.000000000000000e-1</gk>
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<gh>1.500000000000000e0</gh>
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<beta>5.000000000000000e-2</beta>
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</gcscf>
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</boundary_conditions>
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</input>
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<output>
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<convergence_info>
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<scf_conv>
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<convergence_achieved>true</convergence_achieved>
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<n_scf_steps>10</n_scf_steps>
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<scf_error>4.810113681759637e-8</scf_error>
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</scf_conv>
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</convergence_info>
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<algorithmic_info>
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<real_space_q>false</real_space_q>
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<real_space_beta>false</real_space_beta>
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<uspp>true</uspp>
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<paw>false</paw>
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</algorithmic_info>
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<atomic_species ntyp="1" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/">
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<species name="Al">
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<mass>2.698153800000000e1</mass>
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<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
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</species>
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</atomic_species>
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<atomic_structure nat="4" alat="1.082227268674e1">
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<atomic_positions>
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<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
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<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
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<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
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<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
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</atomic_positions>
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<cell>
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<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
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<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
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<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
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</cell>
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</atomic_structure>
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<symmetries>
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<nsym>16</nsym>
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<nrot>16</nrot>
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<space_group>0</space_group>
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<symmetry>
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<info name="identity">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="4" size="4">
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1 2 3 4
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</equivalent_atoms>
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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="4" size="4">
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1 2 3 4
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</equivalent_atoms>
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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [0,1,0]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="4" size="4">
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1 2 3 4
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</equivalent_atoms>
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</symmetry>
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<symmetry>
|
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<info name="180 deg rotation - cart. axis [1,0,0]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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|
<equivalent_atoms nat="4" size="4">
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1 2 3 4
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</equivalent_atoms>
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</symmetry>
|
|
<symmetry>
|
|
<info name="180 deg rotation - cart. axis [1,1,0]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
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1 3 2 4
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</equivalent_atoms>
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</symmetry>
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<symmetry>
|
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<info name="180 deg rotation - cart. axis [1,-1,0]">crystal_symmetry</info>
|
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="4" size="4">
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1 3 2 4
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</equivalent_atoms>
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</symmetry>
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<symmetry>
|
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<info name=" 90 deg rotation - cart. axis [0,0,-1]">crystal_symmetry</info>
|
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<rotation rank="2" dims="3 3" order="F">
|
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
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1 3 2 4
|
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</equivalent_atoms>
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</symmetry>
|
|
<symmetry>
|
|
<info name=" 90 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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|
<equivalent_atoms nat="4" size="4">
|
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1 3 2 4
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</equivalent_atoms>
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</symmetry>
|
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<symmetry>
|
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<info name="inversion">crystal_symmetry</info>
|
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<rotation rank="2" dims="3 3" order="F">
|
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 2 3 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 2 3 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 2 3 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 2 3 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 3 2 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 3 2 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 3 2 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 3 2 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
</symmetries>
|
|
<basis_set>
|
|
<gamma_only>false</gamma_only>
|
|
<ecutwfc>1.000000000000000e1</ecutwfc>
|
|
<ecutrho>4.000000000000000e1</ecutrho>
|
|
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
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|
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
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|
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
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|
<ngm>32157</ngm>
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|
<ngms>32157</ngms>
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<npwx>4019</npwx>
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<reciprocal_lattice>
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<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
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<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
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|
<b3>0.000000000000000e0 0.000000000000000e0 4.772417716339431e-1</b3>
|
|
</reciprocal_lattice>
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|
</basis_set>
|
|
<dft>
|
|
<functional>PBE</functional>
|
|
</dft>
|
|
<boundary_conditions>
|
|
<assume_isolated>esm</assume_isolated>
|
|
</boundary_conditions>
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|
<magnetization>
|
|
<lsda>false</lsda>
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|
<noncolin>false</noncolin>
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|
<spinorbit>false</spinorbit>
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|
<total>0.000000000000000e0</total>
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<absolute>0.000000000000000e0</absolute>
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</magnetization>
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|
<etot>-2.475876423233668e1</etot>
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|
<eband>-3.462377382572313e0</eband>
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<ehart>3.630780614961207e1</ehart>
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|
<vtxc>-3.804143732863924e0</vtxc>
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<etxc>-1.960250764354223e1</etxc>
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|
<ewald>3.082096572512818e1</ewald>
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|
<demet>-1.845994264461864e-4</demet>
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|
</total_energy>
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<band_structure>
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|
<lsda>false</lsda>
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|
<noncolin>false</noncolin>
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<spinorbit>false</spinorbit>
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<nbnd>10</nbnd>
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<nelec>1.195617311120854e1</nelec>
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|
<num_of_atomic_wfc>16</num_of_atomic_wfc>
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|
<wf_collected>true</wf_collected>
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<fermi_energy>-1.743653146808797e-1</fermi_energy>
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<starting_k_points>
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|
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
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</starting_k_points>
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<nks>6</nks>
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<occupations_kind>smearing</occupations_kind>
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000003106305e0 1.000000003107071e0
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1.001048213964907e0 5.776484368454799e-1 -6.924099494117710e-3 -2.100426144752324e-12 -3.503818390469451e-13
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000279457686e0 1.000297180926368e0
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1.009646492346165e0 9.182029883000840e-1 1.666592282960205e-2 -4.730730111559753e-5 -6.394148750486327e-16
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0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</output>
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<status>0</status>
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<timing_info>
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<total label="PWSCF">
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</partial>
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<partial label="init_vloc" calls="1">
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<wall>1.135492324829102e-2</wall>
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<wall>1.547727584838867e-1</wall>
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</partial>
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<wall>3.065445423126221e-1</wall>
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</partial>
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|
<cpu>2.144399999999997e-2</cpu>
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<wall>2.302789688110352e-2</wall>
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</partial>
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<cpu>9.617399999999975e-2</cpu>
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<wall>1.006748676300049e-1</wall>
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</partial>
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<partial label="v_xc" calls="12">
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|
<cpu>8.452699999999979e-2</cpu>
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</partial>
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|
<cpu>1.800000000000002e-2</cpu>
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<wall>1.835846900939941e-2</wall>
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</partial>
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<partial label="newd" calls="11">
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<cpu>2.909499999999987e-2</cpu>
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<wall>3.145098686218262e-2</wall>
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</partial>
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<partial label="wfcinit" calls="1">
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|
<cpu>3.021899999999994e-2</cpu>
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<wall>3.154397010803223e-2</wall>
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</partial>
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<cpu>1.728099999999944e-2</cpu>
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<wall>1.762366294860840e-2</wall>
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</partial>
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<cpu>1.711999999999825e-2</cpu>
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<wall>1.737570762634277e-2</wall>
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</partial>
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<partial label="wfcinit:atom" calls="6">
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|
<cpu>1.117000000000035e-3</cpu>
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<wall>1.260519027709961e-3</wall>
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</partial>
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<partial label="atomic_wfc" calls="6">
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<cpu>1.107999999999998e-3</cpu>
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<wall>1.249790191650391e-3</wall>
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</partial>
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<partial label="wfcinit:wfcr" calls="6">
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<cpu>2.474600000000010e-2</cpu>
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<wall>2.572083473205566e-2</wall>
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</partial>
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<partial label="wfcrot" calls="6">
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<cpu>2.473900000000012e-2</cpu>
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<wall>2.571177482604980e-2</wall>
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</partial>
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<cpu>2.472700000000017e-2</cpu>
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<wall>2.569437026977539e-2</wall>
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</partial>
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<wall>2.234792709350586e-2</wall>
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</partial>
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|
<cpu>8.996609999999992e-1</cpu>
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|
<wall>9.202764034271240e-1</wall>
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</partial>
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<partial label="h_psi" calls="524">
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<cpu>8.991910000000027e-1</cpu>
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<wall>9.195387363433838e-1</wall>
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</partial>
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<cpu>8.925159999999979e-1</cpu>
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<wall>9.118776321411133e-1</wall>
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</partial>
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<partial label="vloc_psi" calls="524">
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<cpu>8.252859999999986e-1</cpu>
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<wall>8.424286842346191e-1</wall>
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</partial>
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<cpu>7.630340000000051e-1</cpu>
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<wall>7.776892185211182e-1</wall>
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</partial>
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|
<cpu>3.891100000000169e-2</cpu>
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<wall>3.986716270446777e-2</wall>
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</partial>
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<cpu>4.536000000000273e-2</cpu>
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<wall>4.616045951843262e-2</wall>
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</partial>
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<cpu>2.702400000000105e-2</cpu>
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<wall>2.768063545227051e-2</wall>
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</partial>
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<wall>1.631259918212891e-3</wall>
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</partial>
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<partial label="s_psi_bgrp" calls="524">
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|
<cpu>2.728899999999612e-2</cpu>
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|
<wall>2.848267555236816e-2</wall>
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</partial>
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<partial label="s_psi" calls="524">
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|
<cpu>2.290000000000059e-2</cpu>
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<wall>2.329182624816895e-2</wall>
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</partial>
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<partial label="rotwfck:diag" calls="6">
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<cpu>8.120000000001459e-4</cpu>
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<wall>8.690357208251953e-4</wall>
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</partial>
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<partial label="cdiaghg" calls="518">
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<cpu>6.287099999999857e-2</cpu>
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<wall>6.379365921020508e-2</wall>
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</partial>
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<partial label="rotwfck:evc" calls="6">
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<cpu>4.819999999998714e-4</cpu>
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<wall>5.350112915039063e-4</wall>
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</partial>
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<partial label="electrons" calls="1">
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|
<cpu>1.449203000000000e0</cpu>
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<wall>1.495426893234253e0</wall>
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</partial>
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<partial label="c_bands" calls="10">
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|
<cpu>1.181087000000000e0</cpu>
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<wall>1.211148738861084e0</wall>
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</partial>
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<partial label="cegterg" calls="63">
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|
<cpu>1.157193000000000e0</cpu>
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<wall>1.184179067611694e0</wall>
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</partial>
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<cpu>8.089000000000457e-3</cpu>
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<wall>8.161544799804688e-3</wall>
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</partial>
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<cpu>3.315400000000279e-2</cpu>
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|
<wall>3.396677970886230e-2</wall>
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</partial>
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|
<partial label="g_psi" calls="455">
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|
<cpu>8.704000000000711e-3</cpu>
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|
<wall>8.890628814697266e-3</wall>
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</partial>
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<partial label="cegterg:over" calls="455">
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<cpu>5.745700000000209e-2</cpu>
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<wall>5.821013450622559e-2</wall>
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</partial>
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<partial label="cegterg:diag" calls="512">
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<cpu>6.268399999999530e-2</cpu>
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<wall>6.385374069213867e-2</wall>
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</partial>
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<cpu>6.406800000000068e-2</cpu>
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<wall>6.457424163818359e-2</wall>
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</partial>
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<partial label="sum_band" calls="10">
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<cpu>1.295470000000005e-1</cpu>
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<wall>1.362032890319824e-1</wall>
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</partial>
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<partial label="sum_band:wei" calls="10">
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<cpu>1.097000000000348e-3</cpu>
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</partial>
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<partial label="sum_band:loo" calls="10">
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<cpu>9.211399999999937e-2</cpu>
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</partial>
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<partial label="sum_band:buf" calls="60">
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<cpu>1.561999999999619e-3</cpu>
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<wall>1.592159271240234e-3</wall>
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</partial>
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<cpu>7.631999999999195e-3</cpu>
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</partial>
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<cpu>5.263000000000684e-3</cpu>
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<cpu>2.155700000000049e-2</cpu>
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|
|
<partial label="addusd:qvan2" calls="10">
|
|
<cpu>6.211999999999440e-3</cpu>
|
|
<wall>6.315231323242188e-3</wall>
|
|
</partial>
|
|
<partial label="sum_band:sym" calls="10">
|
|
<cpu>1.197899999999996e-2</cpu>
|
|
<wall>1.212406158447266e-2</wall>
|
|
</partial>
|
|
<partial label="mix_rho" calls="10">
|
|
<cpu>1.844399999999990e-2</cpu>
|
|
<wall>1.999235153198242e-2</wall>
|
|
</partial>
|
|
<partial label="ions" calls="1">
|
|
<cpu>5.917600000000012e-2</cpu>
|
|
<wall>6.015992164611816e-2</wall>
|
|
</partial>
|
|
<partial label="forces" calls="1">
|
|
<cpu>5.917200000000000e-2</cpu>
|
|
<wall>6.015300750732422e-2</wall>
|
|
</partial>
|
|
<partial label="frc_us" calls="1">
|
|
<cpu>7.958000000000132e-3</cpu>
|
|
<wall>8.311986923217773e-3</wall>
|
|
</partial>
|
|
<partial label="frc_lc" calls="1">
|
|
<cpu>1.248200000000010e-2</cpu>
|
|
<wall>1.270198822021484e-2</wall>
|
|
</partial>
|
|
<partial label="frc_cc" calls="1">
|
|
<cpu>2.143600000000001e-2</cpu>
|
|
<wall>2.175712585449219e-2</wall>
|
|
</partial>
|
|
<partial label="frc_scc" calls="1">
|
|
<cpu>1.671199999999984e-2</cpu>
|
|
<wall>1.676011085510254e-2</wall>
|
|
</partial>
|
|
</timing_info>
|
|
<closed DATE=" 1 Dec 2021" TIME="11:19:49"></closed>
|
|
</qes:espresso>
|