mirror of https://gitlab.com/QEF/q-e.git
922 lines
39 KiB
XML
922 lines
39 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="11:19:25">This run was terminated on: 11:19:25 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>relax</calculation>
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<restart_mode>from_scratch</restart_mode>
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<prefix>Al001_bc2_FCP_vm05</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>50</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>true</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>rmm-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>bfgs</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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<bfgs>
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<ndim>1</ndim>
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<trust_radius_min>1.000000000000000e-4</trust_radius_min>
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<trust_radius_max>8.000000000000000e-1</trust_radius_max>
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<trust_radius_init>5.000000000000000e-1</trust_radius_init>
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<w1>1.000000000000000e-2</w1>
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<w2>5.000000000000000e-1</w2>
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</bfgs>
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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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</boundary_conditions>
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<fcp>
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<fcp_mu>-4.751000000000000e0</fcp_mu>
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<fcp_dynamics>bfgs</fcp_dynamics>
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<fcp_conv_thr>1.000000000000000e-2</fcp_conv_thr>
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<fcp_ndiis>4</fcp_ndiis>
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<fcp_rdiis>1.000000000000000e0</fcp_rdiis>
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<fcp_mass>4.269067868897708e4</fcp_mass>
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<fcp_velocity>1.000000000000006e99</fcp_velocity>
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<fcp_temperature>not_controlled</fcp_temperature>
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<fcp_tempw>3.000000000000000e2</fcp_tempw>
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<fcp_tolp>1.000000000000000e2</fcp_tolp>
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<fcp_delta_t>1.000000000000000e0</fcp_delta_t>
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<fcp_nraise>1</fcp_nraise>
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<freeze_all_atoms>true</freeze_all_atoms>
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</fcp>
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<free_positions rank="2" dims="3 4" order="F">
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1 1 1
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1 1 1
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1 1 1
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1 1 1
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</free_positions>
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</input>
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<step n_step="1">
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<scf_conv>
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<convergence_achieved>true</convergence_achieved>
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<n_scf_steps>8</n_scf_steps>
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<scf_error>1.975580298819418e-7</scf_error>
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</scf_conv>
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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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<total_energy>
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<etot>-2.475836157561658e1</etot>
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<eband>-3.254797348202100e0</eband>
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<ehart>3.652818287730717e1</ehart>
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<vtxc>-3.814436956777296e0</vtxc>
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<etxc>-1.961034653554022e1</etxc>
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<ewald>3.082096572512818e1</ewald>
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<demet>-1.126121082280736e-4</demet>
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</total_energy>
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<forces rank="2" dims="3 4" order="F">
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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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</forces>
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<fcp_force>-1.840199449762192e-2</fcp_force>
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<fcp_tot_charge>0.000000000000000e0</fcp_tot_charge>
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</step>
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<step n_step="2">
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<scf_conv>
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<convergence_achieved>true</convergence_achieved>
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<n_scf_steps>9</n_scf_steps>
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<scf_error>4.927175932811133e-8</scf_error>
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</scf_conv>
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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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<total_energy>
|
|
<etot>-2.475872603597386e1</etot>
|
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<eband>-3.400509369602583e0</eband>
|
|
<ehart>3.637657816600646e1</ehart>
|
|
<vtxc>-3.807439119023878e0</vtxc>
|
|
<etxc>-1.960503103462178e1</etxc>
|
|
<ewald>3.082096572512818e1</ewald>
|
|
<demet>-1.599572530922849e-4</demet>
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</total_energy>
|
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<forces rank="2" dims="3 4" order="F">
|
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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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</forces>
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<fcp_force>-5.671903187857152e-3</fcp_force>
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<fcp_tot_charge>3.025324368898197e-2</fcp_tot_charge>
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</step>
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<step n_step="3">
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<scf_conv>
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<convergence_achieved>true</convergence_achieved>
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<n_scf_steps>8</n_scf_steps>
|
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<scf_error>7.987740899371585e-9</scf_error>
|
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</scf_conv>
|
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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>
|
|
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
|
|
<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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<total_energy>
|
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<etot>-2.475876425366266e1</etot>
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<eband>-3.465124271937582e0</eband>
|
|
<ehart>3.630819837265772e1</ehart>
|
|
<vtxc>-3.804169659002643e0</vtxc>
|
|
<etxc>-1.960253480922471e1</etxc>
|
|
<ewald>3.082096572512818e1</ewald>
|
|
<demet>-1.843182856742613e-4</demet>
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|
</total_energy>
|
|
<forces rank="2" dims="3 4" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</forces>
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<fcp_force>-2.683675139336650e-6</fcp_force>
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<fcp_tot_charge>4.373260256765121e-2</fcp_tot_charge>
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</step>
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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>8</n_scf_steps>
|
|
<scf_error>3.993870449685792e-9</scf_error>
|
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</scf_conv>
|
|
<opt_conv>
|
|
<convergence_achieved>true</convergence_achieved>
|
|
<n_opt_steps>2</n_opt_steps>
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<grad_norm>0.000000000000000e0</grad_norm>
|
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</opt_conv>
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</convergence_info>
|
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<algorithmic_info>
|
|
<real_space_q>false</real_space_q>
|
|
<real_space_beta>false</real_space_beta>
|
|
<uspp>true</uspp>
|
|
<paw>false</paw>
|
|
</algorithmic_info>
|
|
<atomic_species ntyp="1" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/">
|
|
<species name="Al">
|
|
<mass>2.698153800000000e1</mass>
|
|
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
|
|
</species>
|
|
</atomic_species>
|
|
<atomic_structure nat="4" alat="1.082227268674e1">
|
|
<atomic_positions>
|
|
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
|
|
</atomic_positions>
|
|
<cell>
|
|
<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
|
|
<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
|
|
<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
|
|
</cell>
|
|
</atomic_structure>
|
|
<symmetries>
|
|
<nsym>16</nsym>
|
|
<nrot>16</nrot>
|
|
<space_group>0</space_group>
|
|
<symmetry>
|
|
<info name="identity">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="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
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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="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
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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="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="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="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=" 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=" 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="inversion">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 [0,0,1]">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>
|
|
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
|
|
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
|
|
<ngm>32157</ngm>
|
|
<ngms>32157</ngms>
|
|
<npwx>4019</npwx>
|
|
<reciprocal_lattice>
|
|
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
|
|
<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
|
|
<b3>0.000000000000000e0 0.000000000000000e0 4.772417716339431e-1</b3>
|
|
</reciprocal_lattice>
|
|
</basis_set>
|
|
<dft>
|
|
<functional>PBE</functional>
|
|
</dft>
|
|
<boundary_conditions>
|
|
<assume_isolated>esm</assume_isolated>
|
|
</boundary_conditions>
|
|
<magnetization>
|
|
<lsda>false</lsda>
|
|
<noncolin>false</noncolin>
|
|
<spinorbit>false</spinorbit>
|
|
<total>0.000000000000000e0</total>
|
|
<absolute>0.000000000000000e0</absolute>
|
|
</magnetization>
|
|
<total_energy>
|
|
<etot>-2.475876425366266e1</etot>
|
|
<eband>-3.465124271937582e0</eband>
|
|
<ehart>3.630819837265772e1</ehart>
|
|
<vtxc>-3.804169659002643e0</vtxc>
|
|
<etxc>-1.960253480922471e1</etxc>
|
|
<ewald>3.082096572512818e1</ewald>
|
|
<demet>-1.843182856742613e-4</demet>
|
|
<potentiostat_contr>-7.635538774859162e-3</potentiostat_contr>
|
|
</total_energy>
|
|
<band_structure>
|
|
<lsda>false</lsda>
|
|
<noncolin>false</noncolin>
|
|
<spinorbit>false</spinorbit>
|
|
<nbnd>10</nbnd>
|
|
<nelec>1.195626739743235e1</nelec>
|
|
<num_of_atomic_wfc>16</num_of_atomic_wfc>
|
|
<wf_collected>true</wf_collected>
|
|
<fermi_energy>-1.745933459813973e-1</fermi_energy>
|
|
<starting_k_points>
|
|
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
|
|
</starting_k_points>
|
|
<nks>6</nks>
|
|
<occupations_kind>smearing</occupations_kind>
|
|
<smearing degauss="1.500000000000e-2">mp</smearing>
|
|
<ks_energies>
|
|
<k_point weight="2.222222222222e-1">8.333333333333332e-2 8.333333333333332e-2 0.000000000000000e0</k_point>
|
|
<npw>3999</npw>
|
|
<eigenvalues size="10">
|
|
-4.354452642107749e-1 -3.040540336482107e-1 -3.040540011046471e-1 -2.412780683399667e-1 -2.412780583966835e-1
|
|
-2.124296099529817e-1 -1.759772591684825e-1 -1.439365839291189e-1 -9.631355137066164e-2 -9.373316897513019e-2
|
|
</eigenvalues>
|
|
<occupations size="10">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000003111875e0 1.000000003111893e0
|
|
1.001046983553502e0 5.777110273951297e-1 -6.922158439676604e-3 -2.109949901406390e-12 -3.521603827876390e-13
|
|
</occupations>
|
|
</ks_energies>
|
|
<ks_energies>
|
|
<k_point weight="4.444444444444e-1">8.333333333333332e-2 2.500000000000000e-1 0.000000000000000e0</k_point>
|
|
<npw>4011</npw>
|
|
<eigenvalues size="10">
|
|
-4.263261088494072e-1 -3.456734951259876e-1 -2.950812204286808e-1 -2.329104498036958e-1 -2.163514261276034e-1
|
|
-2.037030786123690e-1 -1.835316567845683e-1 -1.629688306898981e-1 -1.278150710563438e-1 -8.525638112011890e-2
|
|
</eigenvalues>
|
|
<occupations size="10">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000279848154e0 1.000297032979560e0
|
|
1.009638635022977e0 9.181605630801318e-1 1.663685209869112e-2 -4.740106315462681e-5 -6.426851649914268e-16
|
|
</occupations>
|
|
</ks_energies>
|
|
<ks_energies>
|
|
<k_point weight="4.444444444444e-1">8.333333333333332e-2 4.166666666666666e-1 0.000000000000000e0</k_point>
|
|
<npw>4016</npw>
|
|
<eigenvalues size="10">
|
|
-4.081640037571458e-1 -3.811381880155971e-1 -2.772342161599324e-1 -2.507873823569522e-1 -2.163233474603338e-1
|
|
-1.922244965137805e-1 -1.863535297564267e-1 -1.606955134905418e-1 -1.161074955936659e-1 -6.843523354879943e-2
|
|
</eigenvalues>
|
|
<occupations size="10">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000008581e0 1.000299888797797e0
|
|
1.035057008059977e0 9.858434018234702e-1 -1.572579246775017e-2 -2.572169397184836e-7 -3.460467252535707e-22
|
|
</occupations>
|
|
</ks_energies>
|
|
<ks_energies>
|
|
<k_point weight="2.222222222222e-1">2.500000000000000e-1 2.500000000000000e-1 0.000000000000000e0</k_point>
|
|
<npw>4007</npw>
|
|
<eigenvalues size="10">
|
|
-4.172215719174053e-1 -3.366941102056708e-1 -3.366940845686715e-1 -2.575215262365017e-1 -1.949859185445477e-1
|
|
-1.753749630386427e-1 -1.753749454550871e-1 -1.271571526365966e-1 -1.192243023467462e-1 -1.192242777236310e-1
|
|
</eigenvalues>
|
|
<occupations size="10">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000080e0 1.033144064823858e0
|
|
5.440315760156553e-1 5.440305884505184e-1 -3.659801545083749e-5 -1.169882693369581e-6 -1.169869113171496e-6
|
|
</occupations>
|
|
</ks_energies>
|
|
<ks_energies>
|
|
<k_point weight="4.444444444444e-1">2.500000000000000e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
|
|
<npw>4019</npw>
|
|
<eigenvalues size="10">
|
|
-3.990825856560125e-1 -3.720980951054209e-1 -3.188205277495678e-1 -2.922845479847760e-1 -1.776640837107592e-1
|
|
-1.595766555977509e-1 -1.520428266552538e-1 -1.381849296710661e-1 -1.087764243749036e-1 -1.021257380235667e-1
|
|
</eigenvalues>
|
|
<occupations size="10">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 6.692842708867931e-1
|
|
-2.524235743324982e-2 -2.750097585768270e-2 -1.592964590079536e-3 -5.113185932811502e-9 -9.534203873380832e-11
|
|
</occupations>
|
|
</ks_energies>
|
|
<ks_energies>
|
|
<k_point weight="2.222222222222e-1">4.166666666666666e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
|
|
<npw>4005</npw>
|
|
<eigenvalues size="10">
|
|
-3.810016033513024e-1 -3.541105695392772e-1 -3.541105452838913e-1 -3.273585796733144e-1 -1.603717824582554e-1
|
|
-1.348220334658127e-1 -1.348220115320028e-1 -1.093673718755450e-1 -9.600153291202009e-2 -9.367650338676812e-2
|
|
</eigenvalues>
|
|
<occupations size="10">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -1.886954986271172e-2
|
|
-5.733331890207526e-4 -5.733291519172495e-4 -7.142261555689165e-9 -1.704705408635109e-12 -3.383539203806576e-13
|
|
</occupations>
|
|
</ks_energies>
|
|
</band_structure>
|
|
<forces rank="2" dims="3 4" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</forces>
|
|
<fcp_force>-2.683675139336650e-6</fcp_force>
|
|
<fcp_tot_charge>4.373260256765121e-2</fcp_tot_charge>
|
|
</output>
|
|
<status>0</status>
|
|
<timing_info>
|
|
<total label="PWSCF">
|
|
<cpu>3.245322000000000e0</cpu>
|
|
<wall>3.397933959960938e0</wall>
|
|
</total>
|
|
<partial label="init_run" calls="1">
|
|
<cpu>4.106050000000000e-1</cpu>
|
|
<wall>4.179461002349854e-1</wall>
|
|
</partial>
|
|
<partial label="hinit0" calls="1">
|
|
<cpu>3.096200000000000e-1</cpu>
|
|
<wall>3.121640682220459e-1</wall>
|
|
</partial>
|
|
<partial label="init_vloc" calls="1">
|
|
<cpu>1.443900000000001e-2</cpu>
|
|
<wall>1.449894905090332e-2</wall>
|
|
</partial>
|
|
<partial label="init_us_1" calls="1">
|
|
<cpu>1.274200000000000e-2</cpu>
|
|
<wall>1.298189163208008e-2</wall>
|
|
</partial>
|
|
<partial label="fft" calls="313">
|
|
<cpu>2.144040000000009e-1</cpu>
|
|
<wall>2.185423374176025e-1</wall>
|
|
</partial>
|
|
<partial label="fft_scatter" calls="11669">
|
|
<cpu>5.117699999999852e-1</cpu>
|
|
<wall>5.241296291351318e-1</wall>
|
|
</partial>
|
|
<partial label="potinit" calls="1">
|
|
<cpu>2.288200000000002e-2</cpu>
|
|
<wall>2.429914474487305e-2</wall>
|
|
</partial>
|
|
<partial label="v_of_rho" calls="28">
|
|
<cpu>2.546489999999997e-1</cpu>
|
|
<wall>2.656481266021729e-1</wall>
|
|
</partial>
|
|
<partial label="v_xc" calls="28">
|
|
<cpu>2.076380000000002e-1</cpu>
|
|
<wall>2.172548770904541e-1</wall>
|
|
</partial>
|
|
<partial label="v_h" calls="28">
|
|
<cpu>4.688399999999993e-2</cpu>
|
|
<wall>4.825162887573242e-2</wall>
|
|
</partial>
|
|
<partial label="newd" calls="28">
|
|
<cpu>6.627999999999901e-2</cpu>
|
|
<wall>7.219338417053223e-2</wall>
|
|
</partial>
|
|
<partial label="wfcinit" calls="1">
|
|
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<cpu>4.551000000000194e-2</cpu>
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|
<cpu>1.228000000000007e-3</cpu>
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<cpu>1.218999999999970e-3</cpu>
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<cpu>2.666599999999997e-2</cpu>
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<wall>2.800011634826660e-2</wall>
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</partial>
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<cpu>3.679550000000011e-1</cpu>
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</partial>
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<cpu>2.664400000000011e-2</cpu>
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<wall>2.797508239746094e-2</wall>
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</partial>
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|
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|
<cpu>2.382700000000015e-2</cpu>
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|
<wall>2.487397193908691e-2</wall>
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</partial>
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|
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|
<cpu>1.453086000000008e0</cpu>
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|
<wall>1.491437435150146e0</wall>
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</partial>
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|
<cpu>1.452414000000006e0</cpu>
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<wall>1.490453004837036e0</wall>
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</partial>
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<cpu>1.440191000000000e0</cpu>
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</partial>
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|
<partial label="vloc_psi" calls="644">
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|
<cpu>1.336264999999996e0</cpu>
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|
<wall>1.370012044906616e0</wall>
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</partial>
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|
<cpu>1.333072000000000e0</cpu>
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</partial>
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|
<cpu>6.340199999999729e-2</cpu>
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|
<wall>6.499385833740234e-2</wall>
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</partial>
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<partial label="calbec" calls="812">
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|
<cpu>7.858500000000346e-2</cpu>
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|
<wall>8.004426956176758e-2</wall>
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</partial>
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|
<cpu>3.860300000000194e-2</cpu>
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|
<wall>3.935623168945313e-2</wall>
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|
</partial>
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|
<cpu>1.493000000000078e-3</cpu>
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|
<wall>1.507759094238281e-3</wall>
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|
</partial>
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|
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|
<cpu>4.143799999999898e-2</cpu>
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|
<wall>4.327416419982910e-2</wall>
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|
</partial>
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|
<partial label="s_psi" calls="644">
|
|
<cpu>3.341199999999978e-2</cpu>
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|
<wall>3.406834602355957e-2</wall>
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|
</partial>
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|
<partial label="rotwfck:diag" calls="6">
|
|
<cpu>8.220000000002115e-4</cpu>
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|
<wall>8.778572082519531e-4</wall>
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|
</partial>
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|
<partial label="cdiaghg" calls="383">
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|
<cpu>4.116400000000464e-2</cpu>
|
|
<wall>4.171490669250488e-2</wall>
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|
</partial>
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|
<partial label="rotwfck:evc" calls="6">
|
|
<cpu>4.779999999999784e-4</cpu>
|
|
<wall>5.216598510742188e-4</wall>
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|
</partial>
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|
<partial label="electrons" calls="3">
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|
<cpu>2.673700000000000e0</cpu>
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|
<wall>2.798274993896484e0</wall>
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</partial>
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|
<partial label="c_bands" calls="28">
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|
<cpu>1.941407000000000e0</cpu>
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|
<wall>2.023129940032959e0</wall>
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</partial>
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|
<partial label="cegterg" calls="72">
|
|
<cpu>8.392560000000003e-1</cpu>
|
|
<wall>8.598771095275879e-1</wall>
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|
</partial>
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|
<partial label="cegterg:init" calls="72">
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|
<cpu>1.030700000000051e-2</cpu>
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|
<wall>1.044845581054688e-2</wall>
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|
</partial>
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|
<partial label="cegterg:upda" calls="245">
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|
<cpu>1.954099999999892e-2</cpu>
|
|
<wall>1.998519897460938e-2</wall>
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|
</partial>
|
|
<partial label="g_psi" calls="245">
|
|
<cpu>5.260999999997296e-3</cpu>
|
|
<wall>5.344867706298828e-3</wall>
|
|
</partial>
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|
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|
<cpu>3.659100000000270e-2</cpu>
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|
<wall>3.703141212463379e-2</wall>
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|
</partial>
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|
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|
<cpu>3.523200000000237e-2</cpu>
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|
<wall>3.580832481384277e-2</wall>
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|
</partial>
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|
<partial label="cegterg:last" calls="187">
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|
<cpu>3.463599999999945e-2</cpu>
|
|
<wall>3.500390052795410e-2</wall>
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|
</partial>
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|
<partial label="sum_band" calls="28">
|
|
<cpu>3.972749999999992e-1</cpu>
|
|
<wall>4.121587276458740e-1</wall>
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|
</partial>
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|
<partial label="sum_band:wei" calls="28">
|
|
<cpu>3.210000000000601e-3</cpu>
|
|
<wall>3.394603729248047e-3</wall>
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|
</partial>
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|
<partial label="sum_band:loo" calls="28">
|
|
<cpu>2.911590000000004e-1</cpu>
|
|
<wall>2.971124649047852e-1</wall>
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|
</partial>
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|
<partial label="sum_band:buf" calls="168">
|
|
<cpu>4.847999999998187e-3</cpu>
|
|
<wall>4.942417144775391e-3</wall>
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|
</partial>
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|
<partial label="sum_band:ini" calls="168">
|
|
<cpu>2.171100000000203e-2</cpu>
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|
<wall>2.216362953186035e-2</wall>
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|
</partial>
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|
<partial label="sum_band:cal" calls="168">
|
|
<cpu>1.627799999999846e-2</cpu>
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|
<wall>1.659250259399414e-2</wall>
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|
</partial>
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|
<partial label="sum_band:bec" calls="168">
|
|
<cpu>8.829999999990790e-4</cpu>
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|
<wall>9.419918060302734e-4</wall>
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|
</partial>
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|
<partial label="ffts" calls="28">
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|
<cpu>6.130000000000635e-3</cpu>
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|
<wall>6.231307983398438e-3</wall>
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|
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|
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|
<cpu>5.670299999999973e-2</cpu>
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|
<wall>6.458520889282227e-2</wall>
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|
</partial>
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|
<partial label="addusd:skk" calls="28">
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|
<cpu>4.206000000000376e-3</cpu>
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|
<wall>4.558563232421875e-3</wall>
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|
</partial>
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|
<partial label="addusd:dgemm" calls="28">
|
|
<cpu>9.597999999999551e-3</cpu>
|
|
<wall>1.164126396179199e-2</wall>
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|
</partial>
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|
<partial label="addusd:qvan2" calls="28">
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|
<cpu>1.762500000000067e-2</cpu>
|
|
<wall>1.776528358459473e-2</wall>
|
|
</partial>
|
|
<partial label="sum_band:sym" calls="28">
|
|
<cpu>3.805099999999983e-2</cpu>
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|
<wall>3.875064849853516e-2</wall>
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|
</partial>
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|
<partial label="mix_rho" calls="28">
|
|
<cpu>3.582500000000000e-2</cpu>
|
|
<wall>3.949117660522461e-2</wall>
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|
</partial>
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|
<partial label="rotxpsik" calls="96">
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|
<cpu>3.411169999999997e-1</cpu>
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|
<wall>3.537337779998779e-1</wall>
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|
</partial>
|
|
<partial label="rotxpsik:hps" calls="96">
|
|
<cpu>2.913390000000033e-1</cpu>
|
|
<wall>2.995285987854004e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sps" calls="96">
|
|
<cpu>8.018000000001191e-3</cpu>
|
|
<wall>8.348226547241211e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hc" calls="96">
|
|
<cpu>7.614000000002008e-3</cpu>
|
|
<wall>7.734298706054688e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sc" calls="96">
|
|
<cpu>4.984999999998685e-3</cpu>
|
|
<wall>5.049705505371094e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:dia" calls="96">
|
|
<cpu>5.615000000000592e-3</cpu>
|
|
<wall>5.745410919189453e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:evc" calls="96">
|
|
<cpu>2.266000000000012e-2</cpu>
|
|
<wall>2.314257621765137e-2</wall>
|
|
</partial>
|
|
<partial label="crmmdiagg" calls="96">
|
|
<cpu>6.520310000000005e-1</cpu>
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|
<wall>6.861009597778320e-1</wall>
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|
</partial>
|
|
<partial label="ions" calls="3">
|
|
<cpu>1.398100000000024e-2</cpu>
|
|
<wall>1.996779441833496e-2</wall>
|
|
</partial>
|
|
<partial label="update_pot" calls="2">
|
|
<cpu>9.971999999999959e-2</cpu>
|
|
<wall>1.045858860015869e-1</wall>
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|
</partial>
|
|
</timing_info>
|
|
<closed DATE=" 1 Dec 2021" TIME="11:19:25"></closed>
|
|
</qes:espresso>
|