mirror of https://gitlab.com/QEF/q-e.git
672 lines
25 KiB
XML
672 lines
25 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="21.11.01">QEXSD_21.11.01</xml_format>
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<creator NAME="PWSCF" VERSION="7.0">XML file generated by PWSCF</creator>
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<created DATE="29Dec2021" TIME="18:15:43">This run was terminated on: 18:15:43 29 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>H2O_pbc</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="2">
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<species name="H">
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<mass>1.007940000000000e0</mass>
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<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
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</species>
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<species name="O">
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<mass>5.584700000000001e1</mass>
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<pseudo_file>O.pbe-van_ak.UPF</pseudo_file>
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</species>
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</atomic_species>
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<atomic_structure nat="3" alat="1.999999202902e1">
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<atomic_positions>
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<atom name="O" index="1">0.000000000000000e0 9.999996014510911e0 0.000000000000000e0</atom>
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<atom name="H" index="2">8.627756562322734e-1 8.620568564197288e0 8.615656566578259e-1</atom>
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<atom name="H" index="3">7.327077079497904e-1 1.152812340556031e1 7.189837135101826e-1</atom>
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</atomic_positions>
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<cell>
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<a1>1.999999202902182e1 0.000000000000000e0 0.000000000000000e0</a1>
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<a2>0.000000000000000e0 1.999999202902182e1 0.000000000000000e0</a2>
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<a3>0.000000000000000e0 0.000000000000000e0 2.399999043482619e1</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>true</gamma_only>
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<ecutwfc>1.250000000000000e1</ecutwfc>
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<ecutrho>1.000000000000000e2</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_gs_nblock>16</diago_gs_nblock>
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<diago_rmm_conv>false</diago_rmm_conv>
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</electron_control>
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<k_points_IBZ>
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<nk>1</nk>
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<k_point weight="1.000000000000e0">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
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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>5.786288000000000e1</wmass>
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<cell_do_free>all</cell_do_free>
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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>pbc</bc>
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</esm>
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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>8</n_scf_steps>
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<scf_error>1.121707530753980e-7</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="2" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/">
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<species name="H">
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<mass>1.007940000000000e0</mass>
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<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
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</species>
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<species name="O">
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<mass>5.584700000000001e1</mass>
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<pseudo_file>O.pbe-van_ak.UPF</pseudo_file>
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</species>
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</atomic_species>
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<atomic_structure nat="3" alat="1.999999202902e1">
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<atomic_positions>
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<atom name="O" index="1">0.000000000000000e0 9.999996014510911e0 0.000000000000000e0</atom>
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<atom name="H" index="2">8.627756562322734e-1 8.620568564197288e0 8.615656566578259e-1</atom>
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<atom name="H" index="3">7.327077079497904e-1 1.152812340556031e1 7.189837135101826e-1</atom>
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</atomic_positions>
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<cell>
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<a1>1.999999202902182e1 0.000000000000000e0 0.000000000000000e0</a1>
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<a2>0.000000000000000e0 1.999999202902182e1 0.000000000000000e0</a2>
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<a3>0.000000000000000e0 0.000000000000000e0 2.399999043482619e1</a3>
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</cell>
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</atomic_structure>
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<symmetries>
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<nsym>1</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">
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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 size="3" nat="3">
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1 2 3
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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]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name="inversion">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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<symmetry>
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<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3">
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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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</symmetry>
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</symmetries>
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<basis_set>
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<gamma_only>true</gamma_only>
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<ecutwfc>1.250000000000000e1</ecutwfc>
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<ecutrho>1.000000000000000e2</ecutrho>
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<fft_grid nr1="96" nr2="96" nr3="120"></fft_grid>
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<fft_smooth nr1="64" nr2="64" nr3="80"></fft_smooth>
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<fft_box nr1="96" nr2="96" nr3="120"></fft_box>
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<ngm>229291</ngm>
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<ngms>81057</ngms>
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<npwx>10152</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 8.333333333333332e-1</b3>
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</reciprocal_lattice>
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</basis_set>
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<dft>
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<functional>PBE</functional>
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</dft>
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<boundary_conditions>
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<assume_isolated>esm</assume_isolated>
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</boundary_conditions>
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<magnetization>
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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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<absolute>0.000000000000000e0</absolute>
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</magnetization>
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<total_energy>
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<etot>-1.721544752481448e1</etot>
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<eband>-4.006528712595799e0</eband>
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<ehart>1.710910766257990e1</ehart>
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<vtxc>-5.451473716042047e0</vtxc>
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<etxc>-4.201698507629074e0</etxc>
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<ewald>2.650928648043330e0</ewald>
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<demet>6.237333706717685e-22</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>8</nbnd>
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<nelec>8.000000000000000e0</nelec>
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<num_of_atomic_wfc>6</num_of_atomic_wfc>
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<wf_collected>true</wf_collected>
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<fermi_energy>-1.430081929101464e-1</fermi_energy>
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<starting_k_points>
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<nk>1</nk>
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<k_point weight="1.000000000000e0">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
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</starting_k_points>
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<nks>1</nks>
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<occupations_kind>smearing</occupations_kind>
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<smearing degauss="1.500000000000e-2">mp</smearing>
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<ks_energies>
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<k_point weight="2.000000000000e0">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
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<npw>10152</npw>
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<eigenvalues size="8">
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-9.263514896241276e-1 -4.773278328511076e-1 -3.372262149182580e-1 -2.623588189044058e-1 -3.917920588685831e-2
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-1.882622447814003e-3 1.376793560988506e-2 1.810623932784730e-2
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</eigenvalues>
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<occupations size="8">
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -2.972622447566964e-21
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-9.470262369710996e-39 -1.056215717432670e-47 -2.365219994494792e-50
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</occupations>
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</ks_energies>
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</band_structure>
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<forces rank="2" dims="3 3">
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-9.106476540662877e-4 -1.610040892568925e-4 -7.812989862058068e-4
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4.400655723649166e-4 -1.038041599722828e-4 3.798923029593144e-4
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4.705820817013711e-4 2.648082492291752e-4 4.014066832464924e-4
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|
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|
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|
<cpu>6.534999999999513e-3</cpu>
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
<cpu>2.297859999999998e-1</cpu>
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|
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|
<cpu>1.125090000000002e-1</cpu>
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|
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|
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|
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|
<wall>2.945184707641602e-3</wall>
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|
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|
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|
<cpu>5.620000000008396e-4</cpu>
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|
<wall>5.648136138916016e-4</wall>
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|
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|
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|
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|
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|
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|
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|
<cpu>3.800760000000003e-1</cpu>
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
<cpu>3.699999999939863e-5</cpu>
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
<cpu>5.220000000001335e-4</cpu>
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
<cpu>1.708580000000000e-1</cpu>
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|
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|
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|
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|
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|
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|
</partial>
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|
<partial label="frc_us" calls="1">
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|
<cpu>3.851399999999972e-2</cpu>
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|
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|
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|
<partial label="frc_lc" calls="1">
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|
<cpu>1.148499999999997e-2</cpu>
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|
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|
</partial>
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|
<partial label="frc_cc" calls="1">
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|
<cpu>3.999999999670933e-6</cpu>
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|
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|
</partial>
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|
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|
<cpu>1.157250000000003e-1</cpu>
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|
<wall>1.180069446563721e-1</wall>
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|
</partial>
|
|
</timing_info>
|
|
<closed DATE="29 Dec 2021" TIME="18:15:43"></closed>
|
|
</qes:espresso>
|