mirror of https://gitlab.com/QEF/q-e.git
844 lines
35 KiB
XML
844 lines
35 KiB
XML
<?xml version="1.0" encoding="UTF-8"?>
|
|
<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">
|
|
<!--All quantities are in Hartree atomic units unless otherwise specified-->
|
|
<general_info>
|
|
<xml_format NAME="QEXSD" VERSION="21.07.16">QEXSD_21.07.16</xml_format>
|
|
<creator NAME="PWSCF" VERSION="7.0rc1">XML file generated by PWSCF</creator>
|
|
<created DATE=" 1Dec2021" TIME="11:19:13">This run was terminated on: 11:19:13 1 Dec 2021</created>
|
|
<job></job>
|
|
</general_info>
|
|
<parallel_info>
|
|
<nprocs>4</nprocs>
|
|
<nthreads>1</nthreads>
|
|
<ntasks>1</ntasks>
|
|
<nbgrp>1</nbgrp>
|
|
<npool>1</npool>
|
|
<ndiag>4</ndiag>
|
|
</parallel_info>
|
|
<input>
|
|
<control_variables>
|
|
<title></title>
|
|
<calculation>relax</calculation>
|
|
<restart_mode>from_scratch</restart_mode>
|
|
<prefix>Al001_bc2_FCP_v00</prefix>
|
|
<pseudo_dir>/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/</pseudo_dir>
|
|
<outdir>/Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/</outdir>
|
|
<stress>false</stress>
|
|
<forces>true</forces>
|
|
<wf_collect>true</wf_collect>
|
|
<disk_io>low</disk_io>
|
|
<max_seconds>10000000</max_seconds>
|
|
<nstep>50</nstep>
|
|
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
|
|
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
|
|
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
|
|
<verbosity>low</verbosity>
|
|
<print_every>100000</print_every>
|
|
<fcp>true</fcp>
|
|
<rism>false</rism>
|
|
</control_variables>
|
|
<atomic_species ntyp="1">
|
|
<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>
|
|
<dft>
|
|
<functional>PBE</functional>
|
|
</dft>
|
|
<spin>
|
|
<lsda>false</lsda>
|
|
<noncolin>false</noncolin>
|
|
<spinorbit>false</spinorbit>
|
|
</spin>
|
|
<bands>
|
|
<smearing degauss="1.500000000000e-2">mp</smearing>
|
|
<tot_charge>0.000000000000000e0</tot_charge>
|
|
<occupations>smearing</occupations>
|
|
</bands>
|
|
<basis>
|
|
<gamma_only>false</gamma_only>
|
|
<ecutwfc>1.000000000000000e1</ecutwfc>
|
|
<ecutrho>4.000000000000000e1</ecutrho>
|
|
</basis>
|
|
<electron_control>
|
|
<diagonalization>rmm-davidson</diagonalization>
|
|
<mixing_mode>plain</mixing_mode>
|
|
<mixing_beta>3.000000000000000e-1</mixing_beta>
|
|
<conv_thr>5.000000000000000e-7</conv_thr>
|
|
<mixing_ndim>8</mixing_ndim>
|
|
<max_nstep>100</max_nstep>
|
|
<real_space_q>false</real_space_q>
|
|
<real_space_beta>false</real_space_beta>
|
|
<tq_smoothing>false</tq_smoothing>
|
|
<tbeta_smoothing>false</tbeta_smoothing>
|
|
<diago_thr_init>0.000000000000000e0</diago_thr_init>
|
|
<diago_full_acc>false</diago_full_acc>
|
|
<diago_cg_maxiter>20</diago_cg_maxiter>
|
|
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
|
|
<diago_rmm_ndim>4</diago_rmm_ndim>
|
|
<diago_rmm_conv>false</diago_rmm_conv>
|
|
<diago_gs_nblock>16</diago_gs_nblock>
|
|
</electron_control>
|
|
<k_points_IBZ>
|
|
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
|
|
</k_points_IBZ>
|
|
<ion_control>
|
|
<ion_dynamics>bfgs</ion_dynamics>
|
|
<upscale>1.000000000000000e2</upscale>
|
|
<remove_rigid_rot>false</remove_rigid_rot>
|
|
<refold_pos>false</refold_pos>
|
|
<bfgs>
|
|
<ndim>1</ndim>
|
|
<trust_radius_min>1.000000000000000e-4</trust_radius_min>
|
|
<trust_radius_max>8.000000000000000e-1</trust_radius_max>
|
|
<trust_radius_init>5.000000000000000e-1</trust_radius_init>
|
|
<w1>1.000000000000000e-2</w1>
|
|
<w2>5.000000000000000e-1</w2>
|
|
</bfgs>
|
|
</ion_control>
|
|
<cell_control>
|
|
<cell_dynamics>none</cell_dynamics>
|
|
<pressure>0.000000000000000e0</pressure>
|
|
<wmass>1.079261520000000e2</wmass>
|
|
<cell_factor>0.000000000000000e0</cell_factor>
|
|
<fix_volume>false</fix_volume>
|
|
<fix_area>false</fix_area>
|
|
<isotropic>false</isotropic>
|
|
</cell_control>
|
|
<symmetry_flags>
|
|
<nosym>false</nosym>
|
|
<nosym_evc>false</nosym_evc>
|
|
<noinv>false</noinv>
|
|
<no_t_rev>false</no_t_rev>
|
|
<force_symmorphic>false</force_symmorphic>
|
|
<use_all_frac>false</use_all_frac>
|
|
</symmetry_flags>
|
|
<boundary_conditions>
|
|
<assume_isolated>esm</assume_isolated>
|
|
<esm>
|
|
<bc>bc2</bc>
|
|
<nfit>4</nfit>
|
|
<w>0.000000000000000e0</w>
|
|
<efield>0.000000000000000e0</efield>
|
|
<debug>false</debug>
|
|
<debug_gpmax>0</debug_gpmax>
|
|
</esm>
|
|
</boundary_conditions>
|
|
<fcp>
|
|
<fcp_mu>-4.251000000000000e0</fcp_mu>
|
|
<fcp_dynamics>bfgs</fcp_dynamics>
|
|
<fcp_conv_thr>1.000000000000000e-2</fcp_conv_thr>
|
|
<fcp_ndiis>4</fcp_ndiis>
|
|
<fcp_rdiis>1.000000000000000e0</fcp_rdiis>
|
|
<fcp_mass>4.269067868897708e4</fcp_mass>
|
|
<fcp_velocity>1.000000000000006e99</fcp_velocity>
|
|
<fcp_temperature>not_controlled</fcp_temperature>
|
|
<fcp_tempw>3.000000000000000e2</fcp_tempw>
|
|
<fcp_tolp>1.000000000000000e2</fcp_tolp>
|
|
<fcp_delta_t>1.000000000000000e0</fcp_delta_t>
|
|
<fcp_nraise>1</fcp_nraise>
|
|
<freeze_all_atoms>true</freeze_all_atoms>
|
|
</fcp>
|
|
<free_positions rank="2" dims="3 4" order="F">
|
|
1 1 1
|
|
1 1 1
|
|
1 1 1
|
|
1 1 1
|
|
</free_positions>
|
|
</input>
|
|
<step n_step="1">
|
|
<scf_conv>
|
|
<convergence_achieved>true</convergence_achieved>
|
|
<n_scf_steps>8</n_scf_steps>
|
|
<scf_error>1.975580301891050e-7</scf_error>
|
|
</scf_conv>
|
|
<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>
|
|
<total_energy>
|
|
<etot>-2.475836157561714e1</etot>
|
|
<eband>-3.254797348199921e0</eband>
|
|
<ehart>3.652818287730545e1</ehart>
|
|
<vtxc>-3.814436956777000e0</vtxc>
|
|
<etxc>-1.961034653554000e1</etxc>
|
|
<ewald>3.082096572512818e1</ewald>
|
|
<demet>-1.126121082272020e-4</demet>
|
|
</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>
|
|
<fcp_force>-2.733340996738387e-5</fcp_force>
|
|
<fcp_tot_charge>0.000000000000000e0</fcp_tot_charge>
|
|
</step>
|
|
<output>
|
|
<convergence_info>
|
|
<scf_conv>
|
|
<convergence_achieved>true</convergence_achieved>
|
|
<n_scf_steps>8</n_scf_steps>
|
|
<scf_error>9.877901509455249e-8</scf_error>
|
|
</scf_conv>
|
|
<opt_conv>
|
|
<convergence_achieved>true</convergence_achieved>
|
|
<n_opt_steps>0</n_opt_steps>
|
|
<grad_norm>0.000000000000000e0</grad_norm>
|
|
</opt_conv>
|
|
</convergence_info>
|
|
<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
|
|
</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
|
|
</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>-2.475836157561714e1</etot>
|
|
<eband>-3.254797348199921e0</eband>
|
|
<ehart>3.652818287730545e1</ehart>
|
|
<vtxc>-3.814436956777000e0</vtxc>
|
|
<etxc>-1.961034653554000e1</etxc>
|
|
<ewald>3.082096572512818e1</ewald>
|
|
<demet>-1.126121082272020e-4</demet>
|
|
<potentiostat_contr>0.000000000000000e0</potentiostat_contr>
|
|
</total_energy>
|
|
<band_structure>
|
|
<lsda>false</lsda>
|
|
<noncolin>false</noncolin>
|
|
<spinorbit>false</spinorbit>
|
|
<nbnd>10</nbnd>
|
|
<nelec>1.200000000000000e1</nelec>
|
|
<num_of_atomic_wfc>16</num_of_atomic_wfc>
|
|
<wf_collected>true</wf_collected>
|
|
<fermi_energy>-1.561940351587418e-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">
|
|
-4.171393177579948e-1 -2.857435387101993e-1 -2.857426592100196e-1 -2.229540413703938e-1 -2.229537731603028e-1
|
|
-1.952034731809289e-1 -1.576415560366772e-1 -1.255594363920345e-1 -7.804239322285424e-2 -7.630310735712252e-2
|
|
</eigenvalues>
|
|
<occupations size="10">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000002979687e0 1.000000002980149e0
|
|
1.000730053628668e0 5.812467506512568e-1 -6.956464825000514e-3 -2.302517812813007e-12 -6.948286963854113e-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">
|
|
-4.080198667916277e-1 -3.273636933956530e-1 -2.767696126002233e-1 -2.145846523069489e-1 -1.980291492272310e-1
|
|
-1.864699231271931e-1 -1.652029045028666e-1 -1.446179144531711e-1 -1.104918338944072e-1 -6.781788502332454e-2
|
|
</eigenvalues>
|
|
<occupations size="10">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000269762805e0 1.000289325286311e0
|
|
1.007529908776875e0 9.202797121315738e-1 1.753958432232006e-2 -7.171425359600152e-5 -1.357107332319285e-15
|
|
</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">
|
|
-3.898570887064095e-1 -3.628301033090114e-1 -2.589210154594374e-1 -2.324711165642507e-1 -1.979939663221351e-1
|
|
-1.738882009693548e-1 -1.691052944632756e-1 -1.434208011762374e-1 -9.777364598531541e-2 -5.098027159994276e-2
|
|
</eigenvalues>
|
|
<occupations size="10">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000008121e0 1.000292822549731e0
|
|
1.035124231463344e0 1.003998478121535e0 -2.085249834557115e-3 -2.657787135609432e-7 -8.324958749478670e-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">
|
|
-3.989150068061327e-1 -3.183840462669745e-1 -3.183833528118186e-1 -2.392037588969337e-1 -1.777456915204707e-1
|
|
-1.570441389250863e-1 -1.570436650241739e-1 -1.087778961568243e-1 -1.018935372471401e-1 -1.018928307566482e-1
|
|
</eigenvalues>
|
|
<occupations size="10">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000076e0 1.030353513109272e0
|
|
5.478765016519882e-1 5.478499073827583e-1 -3.688996613990590e-5 -1.925731627757186e-6 -1.925103958057482e-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">
|
|
-3.807752932072535e-1 -3.537895477698829e-1 -3.005088200275271e-1 -2.739705019140870e-1 -1.604085028389701e-1
|
|
-1.412396625675151e-1 -1.347605151551309e-1 -1.198333225039322e-1 -9.043758368231874e-2 -8.477761235143939e-2
|
|
</eigenvalues>
|
|
<occupations size="10">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 7.276854837448436e-1
|
|
-2.480871203887203e-2 -3.066888540634213e-2 -1.614865587728804e-3 -5.291854088103555e-9 -1.837913945062625e-10
|
|
</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">
|
|
-3.626934811826600e-1 -3.358013112544192e-1 -3.358006547474538e-1 -3.090472394786800e-1 -1.431007043310509e-1
|
|
-1.175240557269975e-1 -1.175232977056153e-1 -9.203536578031136e-2 -7.764735474845796e-2 -7.529185856916159e-2
|
|
</eigenvalues>
|
|
<occupations size="10">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -6.416931628384872e-3
|
|
-8.115041693301814e-4 -8.113135831464184e-4 -1.295516834452392e-8 -1.758210037456664e-12 -3.418754290492593e-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>-2.733340996738387e-5</fcp_force>
|
|
<fcp_tot_charge>0.000000000000000e0</fcp_tot_charge>
|
|
</output>
|
|
<status>0</status>
|
|
<timing_info>
|
|
<total label="PWSCF">
|
|
<cpu>2.166764000000000e0</cpu>
|
|
<wall>2.411757946014404e0</wall>
|
|
</total>
|
|
<partial label="init_run" calls="1">
|
|
<cpu>5.568149999999999e-1</cpu>
|
|
<wall>6.042928695678711e-1</wall>
|
|
</partial>
|
|
<partial label="hinit0" calls="1">
|
|
<cpu>3.888520000000000e-1</cpu>
|
|
<wall>4.062509536743164e-1</wall>
|
|
</partial>
|
|
<partial label="init_vloc" calls="1">
|
|
<cpu>1.771500000000004e-2</cpu>
|
|
<wall>1.876401901245117e-2</wall>
|
|
</partial>
|
|
<partial label="init_us_1" calls="1">
|
|
<cpu>1.618900000000001e-2</cpu>
|
|
<wall>1.674103736877441e-2</wall>
|
|
</partial>
|
|
<partial label="fft" calls="100">
|
|
<cpu>2.022990000000027e-1</cpu>
|
|
<wall>2.111506462097168e-1</wall>
|
|
</partial>
|
|
<partial label="fft_scatter" calls="3889">
|
|
<cpu>3.568959999999977e-1</cpu>
|
|
<wall>3.908827304840088e-1</wall>
|
|
</partial>
|
|
<partial label="potinit" calls="1">
|
|
<cpu>3.889399999999998e-2</cpu>
|
|
<wall>4.429793357849121e-2</wall>
|
|
</partial>
|
|
<partial label="v_of_rho" calls="9">
|
|
<cpu>1.448759999999996e-1</cpu>
|
|
<wall>1.636178493499756e-1</wall>
|
|
</partial>
|
|
<partial label="v_xc" calls="9">
|
|
<cpu>1.160939999999999e-1</cpu>
|
|
<wall>1.321992874145508e-1</wall>
|
|
</partial>
|
|
<partial label="v_h" calls="9">
|
|
<cpu>2.871800000000002e-2</cpu>
|
|
<wall>3.132939338684082e-2</wall>
|
|
</partial>
|
|
<partial label="newd" calls="9">
|
|
<cpu>4.318800000000023e-2</cpu>
|
|
<wall>4.977416992187500e-2</wall>
|
|
</partial>
|
|
<partial label="wfcinit" calls="1">
|
|
<cpu>6.253599999999992e-2</cpu>
|
|
<wall>6.666088104248047e-2</wall>
|
|
</partial>
|
|
<partial label="init_us_2" calls="114">
|
|
<cpu>2.795799999999948e-2</cpu>
|
|
<wall>2.946400642395020e-2</wall>
|
|
</partial>
|
|
<partial label="init_us_2:cp" calls="114">
|
|
<cpu>2.764000000000033e-2</cpu>
|
|
<wall>2.910184860229492e-2</wall>
|
|
</partial>
|
|
<partial label="wfcinit:atom" calls="6">
|
|
<cpu>2.259000000000011e-3</cpu>
|
|
<wall>2.564907073974609e-3</wall>
|
|
</partial>
|
|
<partial label="atomic_wfc" calls="6">
|
|
<cpu>2.247999999999917e-3</cpu>
|
|
<wall>2.550601959228516e-3</wall>
|
|
</partial>
|
|
<partial label="wfcinit:wfcr" calls="6">
|
|
<cpu>5.299100000000001e-2</cpu>
|
|
<wall>5.611348152160645e-2</wall>
|
|
</partial>
|
|
<partial label="wfcrot" calls="36">
|
|
<cpu>2.318410000000002e-1</cpu>
|
|
<wall>2.447226047515869e-1</wall>
|
|
</partial>
|
|
<partial label="rotwfck" calls="6">
|
|
<cpu>5.293700000000012e-2</cpu>
|
|
<wall>5.602788925170898e-2</wall>
|
|
</partial>
|
|
<partial label="rotwfck:hpsi" calls="6">
|
|
<cpu>4.667500000000002e-2</cpu>
|
|
<wall>4.880309104919434e-2</wall>
|
|
</partial>
|
|
<partial label="h_psi_bgrp" calls="209">
|
|
<cpu>8.775120000000003e-1</cpu>
|
|
<wall>9.414849281311035e-1</wall>
|
|
</partial>
|
|
<partial label="h_psi" calls="209">
|
|
<cpu>8.771179999999990e-1</cpu>
|
|
<wall>9.409716129302979e-1</wall>
|
|
</partial>
|
|
<partial label="h_psi:pot" calls="209">
|
|
<cpu>8.685000000000000e-1</cpu>
|
|
<wall>9.302272796630859e-1</wall>
|
|
</partial>
|
|
<partial label="vloc_psi" calls="209">
|
|
<cpu>7.960060000000002e-1</cpu>
|
|
<wall>8.525052070617676e-1</wall>
|
|
</partial>
|
|
<partial label="fftw" calls="3780">
|
|
<cpu>7.682880000000143e-1</cpu>
|
|
<wall>8.238341808319092e-1</wall>
|
|
</partial>
|
|
<partial label="h_psi:calbec" calls="209">
|
|
<cpu>4.480800000000107e-2</cpu>
|
|
<wall>4.814958572387695e-2</wall>
|
|
</partial>
|
|
<partial label="calbec" calls="263">
|
|
<cpu>5.642500000000394e-2</cpu>
|
|
<wall>6.035065650939941e-2</wall>
|
|
</partial>
|
|
<partial label="add_vuspsi" calls="209">
|
|
<cpu>2.637599999999818e-2</cpu>
|
|
<wall>2.789068222045898e-2</wall>
|
|
</partial>
|
|
<partial label="rotwfck:hc" calls="6">
|
|
<cpu>3.938999999999915e-3</cpu>
|
|
<wall>4.237174987792969e-3</wall>
|
|
</partial>
|
|
<partial label="s_psi_bgrp" calls="209">
|
|
<cpu>2.740899999999691e-2</cpu>
|
|
<wall>3.050470352172852e-2</wall>
|
|
</partial>
|
|
<partial label="s_psi" calls="209">
|
|
<cpu>2.056399999999980e-2</cpu>
|
|
<wall>2.194976806640625e-2</wall>
|
|
</partial>
|
|
<partial label="rotwfck:diag" calls="6">
|
|
<cpu>1.284000000000063e-3</cpu>
|
|
<wall>1.381397247314453e-3</wall>
|
|
</partial>
|
|
<partial label="cdiaghg" calls="114">
|
|
<cpu>2.162899999999901e-2</cpu>
|
|
<wall>2.444648742675781e-2</wall>
|
|
</partial>
|
|
<partial label="rotwfck:evc" calls="6">
|
|
<cpu>9.680000000000799e-4</cpu>
|
|
<wall>1.056909561157227e-3</wall>
|
|
</partial>
|
|
<partial label="electrons" calls="1">
|
|
<cpu>1.558985000000000e0</cpu>
|
|
<wall>1.716562986373901e0</wall>
|
|
</partial>
|
|
<partial label="c_bands" calls="9">
|
|
<cpu>1.146032999999999e0</cpu>
|
|
<wall>1.257092475891113e0</wall>
|
|
</partial>
|
|
<partial label="cegterg" calls="24">
|
|
<cpu>5.089569999999997e-1</cpu>
|
|
<wall>5.714201927185059e-1</wall>
|
|
</partial>
|
|
<partial label="cegterg:init" calls="24">
|
|
<cpu>6.672000000000011e-3</cpu>
|
|
<wall>6.918191909790039e-3</wall>
|
|
</partial>
|
|
<partial label="cegterg:upda" calls="66">
|
|
<cpu>9.658999999999196e-3</cpu>
|
|
<wall>1.082777976989746e-2</wall>
|
|
</partial>
|
|
<partial label="g_psi" calls="66">
|
|
<cpu>2.641999999999811e-3</cpu>
|
|
<wall>2.914190292358398e-3</wall>
|
|
</partial>
|
|
<partial label="cegterg:over" calls="66">
|
|
<cpu>2.479999999999993e-2</cpu>
|
|
<wall>2.883481979370117e-2</wall>
|
|
</partial>
|
|
<partial label="cegterg:diag" calls="78">
|
|
<cpu>1.765500000000042e-2</cpu>
|
|
<wall>2.034783363342285e-2</wall>
|
|
</partial>
|
|
<partial label="cegterg:last" calls="58">
|
|
<cpu>2.119099999999952e-2</cpu>
|
|
<wall>2.268576622009277e-2</wall>
|
|
</partial>
|
|
<partial label="sum_band" calls="9">
|
|
<cpu>2.187109999999990e-1</cpu>
|
|
<wall>2.363858222961426e-1</wall>
|
|
</partial>
|
|
<partial label="sum_band:wei" calls="9">
|
|
<cpu>1.834999999999809e-3</cpu>
|
|
<wall>1.993179321289063e-3</wall>
|
|
</partial>
|
|
<partial label="sum_band:loo" calls="9">
|
|
<cpu>1.661110000000003e-1</cpu>
|
|
<wall>1.746406555175781e-1</wall>
|
|
</partial>
|
|
<partial label="sum_band:buf" calls="54">
|
|
<cpu>3.244000000000025e-3</cpu>
|
|
<wall>3.425359725952148e-3</wall>
|
|
</partial>
|
|
<partial label="sum_band:ini" calls="54">
|
|
<cpu>1.304300000000014e-2</cpu>
|
|
<wall>1.355218887329102e-2</wall>
|
|
</partial>
|
|
<partial label="sum_band:cal" calls="54">
|
|
<cpu>1.244799999999913e-2</cpu>
|
|
<wall>1.324105262756348e-2</wall>
|
|
</partial>
|
|
<partial label="sum_band:bec" calls="54">
|
|
<cpu>6.389999999982798e-4</cpu>
|
|
<wall>6.697177886962891e-4</wall>
|
|
</partial>
|
|
<partial label="ffts" calls="9">
|
|
<cpu>2.901000000000931e-3</cpu>
|
|
<wall>2.963304519653320e-3</wall>
|
|
</partial>
|
|
<partial label="addusdens" calls="9">
|
|
<cpu>3.174299999999919e-2</cpu>
|
|
<wall>3.809356689453125e-2</wall>
|
|
</partial>
|
|
<partial label="addusd:skk" calls="9">
|
|
<cpu>2.450000000000507e-3</cpu>
|
|
<wall>3.378868103027344e-3</wall>
|
|
</partial>
|
|
<partial label="addusd:dgemm" calls="9">
|
|
<cpu>5.284000000000066e-3</cpu>
|
|
<wall>8.432388305664063e-3</wall>
|
|
</partial>
|
|
<partial label="addusd:qvan2" calls="9">
|
|
<cpu>1.020000000000110e-2</cpu>
|
|
<wall>1.080679893493652e-2</wall>
|
|
</partial>
|
|
<partial label="sum_band:sym" calls="9">
|
|
<cpu>1.521300000000014e-2</cpu>
|
|
<wall>1.767897605895996e-2</wall>
|
|
</partial>
|
|
<partial label="mix_rho" calls="9">
|
|
<cpu>1.687600000000034e-2</cpu>
|
|
<wall>1.916408538818359e-2</wall>
|
|
</partial>
|
|
<partial label="rotxpsik" calls="30">
|
|
<cpu>1.787839999999976e-1</cpu>
|
|
<wall>1.884887218475342e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hps" calls="30">
|
|
<cpu>1.505149999999995e-1</cpu>
|
|
<wall>1.570134162902832e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sps" calls="30">
|
|
<cpu>4.828999999999528e-3</cpu>
|
|
<wall>5.177497863769531e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hc" calls="30">
|
|
<cpu>4.200999999999233e-3</cpu>
|
|
<wall>4.361391067504883e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sc" calls="30">
|
|
<cpu>2.918999999999450e-3</cpu>
|
|
<wall>2.967834472656250e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:dia" calls="30">
|
|
<cpu>2.984999999999793e-3</cpu>
|
|
<wall>3.086566925048828e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:evc" calls="30">
|
|
<cpu>1.278199999999963e-2</cpu>
|
|
<wall>1.325082778930664e-2</wall>
|
|
</partial>
|
|
<partial label="crmmdiagg" calls="30">
|
|
<cpu>3.942549999999998e-1</cpu>
|
|
<wall>4.244194030761719e-1</wall>
|
|
</partial>
|
|
<partial label="ions" calls="1">
|
|
<cpu>5.439999999996559e-4</cpu>
|
|
<wall>2.486944198608398e-3</wall>
|
|
</partial>
|
|
</timing_info>
|
|
<closed DATE=" 1 Dec 2021" TIME="11:19:13"></closed>
|
|
</qes:espresso>
|