mirror of https://github.com/QMCPACK/qmcpack.git
286 lines
12 KiB
XML
286 lines
12 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_190304.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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<!--If not explicitely indicated, all quantities are expressed in Hartree atomic units-->
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<general_info>
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<xml_format NAME="QEXSD" VERSION="19.03">QEXSD_19.03</xml_format>
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<creator NAME="PWSCF" VERSION="6.4.1">XML file generated by PWSCF</creator>
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<created DATE=" 6Apr2020" TIME="10:57:52">This run was terminated on: 10:57:52 6 Apr 2020</created>
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<job></job>
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</general_info>
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<parallel_info>
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<nprocs>1</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>1</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>pwscf</prefix>
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<pseudo_dir>./</pseudo_dir>
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<outdir>pwscf_output</outdir>
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<stress>false</stress>
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<forces>false</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>high</verbosity>
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<print_every>100000</print_every>
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</control_variables>
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<atomic_species ntyp="2">
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<species name="O1">
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<mass>1.599900000000000e1</mass>
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<pseudo_file>O.BFD.upf</pseudo_file>
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<starting_magnetization>5.000000000000000e-1</starting_magnetization>
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<spin_teta>7.853981633974483e-1</spin_teta>
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</species>
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<species name="O2">
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<mass>1.599900000000000e1</mass>
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<pseudo_file>O.BFD.upf</pseudo_file>
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<starting_magnetization>5.000000000000000e-1</starting_magnetization>
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<spin_teta>7.853981633974483e-1</spin_teta>
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</species>
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</atomic_species>
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<atomic_structure nat="2" alat="6.046418626817e0">
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<atomic_positions>
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<atom name="O1" index="1">0.000000000000000e0 0.000000000000000e0 1.086592530000000e0</atom>
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<atom name="O2" index="2">0.000000000000000e0 0.000000000000000e0 -1.086592530000000e0</atom>
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</atomic_positions>
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<cell>
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<a1>5.105095150000000e0 -3.239935450000000e0 0.000000000000000e0</a1>
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<a2>5.105095150000000e0 3.239935450000000e0 0.000000000000000e0</a2>
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<a3>-6.496906250000000e0 0.000000000000000e0 7.082680150000000e0</a3>
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</cell>
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</atomic_structure>
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<dft>
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<functional>lda</functional>
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</dft>
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<spin>
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<lsda>false</lsda>
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<noncolin>true</noncolin>
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<spinorbit>false</spinorbit>
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</spin>
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<bands>
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<smearing degauss="1.000000000000e-4">fd</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>2.000000000000000e1</ecutwfc>
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<ecutrho>8.000000000000000e1</ecutrho>
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</basis>
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<electron_control>
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<diagonalization>davidson</diagonalization>
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<mixing_mode>plain</mixing_mode>
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<mixing_beta>7.000000000000000e-1</mixing_beta>
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<conv_thr>4.999999999999999e-9</conv_thr>
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<mixing_ndim>8</mixing_ndim>
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<max_nstep>1000</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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</electron_control>
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<k_points_IBZ>
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<monkhorst_pack nk1="1" nk2="1" nk3="1" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
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</k_points_IBZ>
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<ion_control>
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<ion_dynamics>none</ion_dynamics>
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<upscale>1.000000000000000e2</upscale>
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<remove_rigid_rot>false</remove_rigid_rot>
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<refold_pos>false</refold_pos>
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</ion_control>
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<cell_control>
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<cell_dynamics>none</cell_dynamics>
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<pressure>0.000000000000000e0</pressure>
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<wmass>2.916439285974846e4</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>true</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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</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>3.935934632843665e-9</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>false</uspp>
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<paw>false</paw>
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</algorithmic_info>
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<atomic_species ntyp="2" pseudo_dir="./">
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<species name="O1">
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<mass>1.599900000000000e1</mass>
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<pseudo_file>O.BFD.upf</pseudo_file>
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<starting_magnetization>5.000000000000000e-1</starting_magnetization>
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<spin_teta>7.853981633974483e-1</spin_teta>
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</species>
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<species name="O2">
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<mass>1.599900000000000e1</mass>
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<pseudo_file>O.BFD.upf</pseudo_file>
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<starting_magnetization>5.000000000000000e-1</starting_magnetization>
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<spin_teta>7.853981633974483e-1</spin_teta>
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</species>
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</atomic_species>
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<atomic_structure nat="2" alat="1.000000000000e0">
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<atomic_positions>
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<atom name="O1" index="1">0.000000000000000e0 0.000000000000000e0 1.086592530000000e0</atom>
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<atom name="O2" index="2">0.000000000000000e0 0.000000000000000e0 -1.086592530000000e0</atom>
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</atomic_positions>
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<cell>
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<a1>5.105095150000000e0 -3.239935450000000e0 0.000000000000000e0</a1>
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<a2>5.105095150000000e0 3.239935450000000e0 0.000000000000000e0</a2>
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<a3>-6.496906250000000e0 0.000000000000000e0 7.082680150000000e0</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>4</nrot>
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<space_group>0</space_group>
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<symmetry>
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<info name="identity" class="not found" time_reversal="false">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="2" size="2">
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1 2
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</equivalent_atoms>
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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]" class="not found" time_reversal="true">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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</symmetry>
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<symmetry>
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<info name="inversion" class="not found" time_reversal="false">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [0,1,0]" class="not found" time_reversal="false">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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</symmetry>
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</symmetries>
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<basis_set>
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<gamma_only>false</gamma_only>
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<ecutwfc>2.000000000000000e1</ecutwfc>
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<ecutrho>8.000000000000000e1</ecutrho>
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<fft_grid nr1="25" nr2="25" nr3="40"></fft_grid>
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<fft_smooth nr1="25" nr2="25" nr3="40"></fft_smooth>
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<fft_box nr1="25" nr2="25" nr3="40"></fft_box>
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<ngm>7977</ngm>
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<ngms>7977</ngms>
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<npwx>981</npwx>
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<reciprocal_lattice>
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<b1>9.794136745913541e-2 -1.543240622278447e-1 8.984111507263298e-2</b1>
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<b2>9.794136745913541e-2 1.543240622278447e-1 8.984111507263298e-2</b2>
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<b3>0.000000000000000e0 0.000000000000000e0 1.411894902525000e-1</b3>
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</reciprocal_lattice>
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</basis_set>
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<dft>
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<functional>PZ</functional>
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</dft>
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<magnetization>
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<lsda>false</lsda>
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<noncolin>true</noncolin>
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<spinorbit>false</spinorbit>
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<total>0.000000000000000e0</total>
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<absolute>2.026328081522045e0</absolute>
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<do_magnetization>true</do_magnetization>
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</magnetization>
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<total_energy>
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<etot>-3.072394720988531e1</etot>
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<eband>-4.515864403339240e0</eband>
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<ehart>1.262258855656839e1</ehart>
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<vtxc>-8.628876795564276e0</vtxc>
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<etxc>-6.581578186697810e0</etxc>
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<ewald>-1.563266814366428e1</ewald>
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<demet>0.000000000000000e0</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>true</noncolin>
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<spinorbit>false</spinorbit>
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<nbnd>20</nbnd>
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<nelec>1.200000000000000e1</nelec>
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<num_of_atomic_wfc>16</num_of_atomic_wfc>
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<wf_collected>true</wf_collected>
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<fermi_energy>1.213671070131792e-1</fermi_energy>
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<starting_k_points>
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<monkhorst_pack nk1="1" nk2="1" nk3="1" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
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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="1.000000000000e-4">fd</smearing>
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<ks_energies>
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<k_point weight="1.000000000000e0">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
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<npw>981</npw>
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<eigenvalues size="20">
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-1.084555779590066e0 -1.038153705591151e0 -5.796967679614022e-1 -5.123872970041154e-1 -3.031767755476754e-1
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-2.641178455174669e-1 -2.470842485351837e-1 -2.445180583399560e-1 -1.867595783096874e-1 -1.832064364258624e-1
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5.868837560428634e-2 6.910371387904137e-2 1.317113339335577e-1 1.435704238572942e-1 1.951464879914431e-1
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2.127714105675364e-1 4.400899972784379e-1 4.498563754962460e-1 5.081788419243647e-1 5.232747358809277e-1
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</eigenvalues>
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<occupations size="20">
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</occupations>
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</ks_energies>
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</band_structure>
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</output>
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<status>0</status>
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<timing_info>
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<total label="PWSCF">
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<cpu>3.313659000000000e0</cpu>
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<wall>1.738469123840332e0</wall>
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</total>
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<partial label="electrons" calls="1">
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<cpu>2.041637000000000e0</cpu>
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<wall>1.052922010421753e0</wall>
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</partial>
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</timing_info>
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<closed DATE=" 6 Apr 2020" TIME="10:57:52"></closed>
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</qes:espresso>
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