mirror of https://gitlab.com/QEF/q-e.git
886 lines
35 KiB
XML
886 lines
35 KiB
XML
<?xml version="1.0" encoding="UTF-8"?>
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<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_210716.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
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<!--All quantities are in Hartree atomic units unless otherwise specified-->
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<general_info>
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<xml_format NAME="QEXSD" VERSION="21.07.16">QEXSD_21.07.16</xml_format>
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<creator NAME="PWSCF" VERSION="7.0rc1">XML file generated by PWSCF</creator>
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<created DATE=" 1Dec2021" TIME="11:23:24">This run was terminated on: 11:23:24 1 Dec 2021</created>
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<job></job>
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</general_info>
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<parallel_info>
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<nprocs>4</nprocs>
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<nthreads>1</nthreads>
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<ntasks>1</ntasks>
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<nbgrp>1</nbgrp>
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<npool>1</npool>
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<ndiag>4</ndiag>
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</parallel_info>
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<input>
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<control_variables>
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<title></title>
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<calculation>scf</calculation>
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<restart_mode>from_scratch</restart_mode>
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<prefix>Al-NaCl_aq</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>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>1.000000000000000e-3</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>true</rism>
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</control_variables>
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<atomic_species ntyp="1">
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<species name="Al">
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<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
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</species>
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</atomic_species>
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<atomic_structure nat="3" alat="5.411764877617e0">
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<atomic_positions>
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<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 -4.418687687835092e0</atom>
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<atom name="Al" index="2">5.411765040133109e0 3.124484002586942e0 4.418687687835092e0</atom>
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<atom name="Al" index="3">2.705882520066555e0 1.562242001293471e0 9.448630623128853e-10</atom>
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</atomic_positions>
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<cell>
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<a1>5.411764877616662e0 0.000000000000000e0 0.000000000000000e0</a1>
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<a2>2.705882438808331e0 4.686725864040681e0 0.000000000000000e0</a2>
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<a3>0.000000000000000e0 0.000000000000000e0 4.663189786818559e1</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="5.000000000000e-3">gaussian</smearing>
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<tot_charge>1.000000000000000e-1</tot_charge>
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<occupations>smearing</occupations>
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</bands>
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<basis>
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<gamma_only>false</gamma_only>
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<ecutwfc>1.250000000000000e1</ecutwfc>
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<ecutrho>1.125000000000000e2</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>2.000000000000000e-1</mixing_beta>
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<conv_thr>5.000000000000000e-7</conv_thr>
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<mixing_ndim>8</mixing_ndim>
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<max_nstep>100</max_nstep>
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<real_space_q>false</real_space_q>
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<real_space_beta>false</real_space_beta>
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<tq_smoothing>false</tq_smoothing>
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<tbeta_smoothing>false</tbeta_smoothing>
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<diago_thr_init>0.000000000000000e0</diago_thr_init>
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<diago_full_acc>false</diago_full_acc>
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<diago_cg_maxiter>20</diago_cg_maxiter>
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<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
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<diago_rmm_ndim>4</diago_rmm_ndim>
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<diago_rmm_conv>false</diago_rmm_conv>
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<diago_gs_nblock>16</diago_gs_nblock>
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</electron_control>
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<k_points_IBZ>
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<monkhorst_pack nk1="2" nk2="2" 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>bfgs</ion_dynamics>
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<upscale>1.000000000000000e2</upscale>
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<remove_rigid_rot>false</remove_rigid_rot>
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<refold_pos>false</refold_pos>
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<bfgs>
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<ndim>1</ndim>
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<trust_radius_min>1.000000000000000e-4</trust_radius_min>
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<trust_radius_max>8.000000000000000e-1</trust_radius_max>
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<trust_radius_init>5.000000000000000e-1</trust_radius_init>
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<w1>1.000000000000000e-2</w1>
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<w2>5.000000000000000e-1</w2>
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</bfgs>
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</ion_control>
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<cell_control>
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<cell_dynamics>none</cell_dynamics>
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<pressure>0.000000000000000e0</pressure>
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<wmass>8.094462000000000e1</wmass>
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<cell_factor>0.000000000000000e0</cell_factor>
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<fix_volume>false</fix_volume>
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<fix_area>false</fix_area>
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<isotropic>false</isotropic>
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</cell_control>
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<symmetry_flags>
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<nosym>false</nosym>
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<nosym_evc>false</nosym_evc>
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<noinv>false</noinv>
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<no_t_rev>false</no_t_rev>
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<force_symmorphic>false</force_symmorphic>
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<use_all_frac>false</use_all_frac>
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</symmetry_flags>
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<boundary_conditions>
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<assume_isolated>esm</assume_isolated>
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<esm>
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<bc>bc1</bc>
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<nfit>4</nfit>
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<debug>false</debug>
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<debug_gpmax>0</debug_gpmax>
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</esm>
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</boundary_conditions>
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<rism>
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<nsolv>3</nsolv>
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<solute>
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<solute_lj>uff</solute_lj>
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<epsilon>-1.000000000000000e0</epsilon>
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<sigma>-1.000000000000000e0</sigma>
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</solute>
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<closure>kh</closure>
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<tempv>3.000000000000000e2</tempv>
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<ecutsolv>1.000000000000000e2</ecutsolv>
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<rmax_lj>5.000000000000000e0</rmax_lj>
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<rmax1d>1.000000000000000e3</rmax1d>
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<starting1d>zero</starting1d>
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<starting3d>zero</starting3d>
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<smear1d>2.000000000000000e0</smear1d>
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<smear3d>2.000000000000000e0</smear3d>
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<rism1d_maxstep>50000</rism1d_maxstep>
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<rism3d_maxstep>5000</rism3d_maxstep>
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<rism1d_conv_thr>1.000000000000000e-8</rism1d_conv_thr>
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<rism3d_conv_thr>1.000000000000000e-5</rism3d_conv_thr>
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<mdiis1d_size>20</mdiis1d_size>
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<mdiis3d_size>10</mdiis3d_size>
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<mdiis1d_step>5.000000000000000e-1</mdiis1d_step>
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<mdiis3d_step>8.000000000000000e-1</mdiis3d_step>
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<rism1d_bond_width>4.000000000000000e-1</rism1d_bond_width>
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<rism1d_dielectric>-1.000000000000000e0</rism1d_dielectric>
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<rism1d_molesize>2.000000000000000e0</rism1d_molesize>
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<rism1d_nproc>128</rism1d_nproc>
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<rism1d_nproc_switch>16</rism1d_nproc_switch>
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<rism3d_conv_level>1.000000000000000e-1</rism3d_conv_level>
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<rism3d_planar_average>true</rism3d_planar_average>
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<laue_nfit>4</laue_nfit>
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<laue_expand_right>5.000000000000000e1</laue_expand_right>
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<laue_expand_left>-1.000000000000000e0</laue_expand_left>
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<laue_starting_right>0.000000000000000e0</laue_starting_right>
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<laue_starting_left>0.000000000000000e0</laue_starting_left>
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<laue_buffer_right>8.000000000000000e0</laue_buffer_right>
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<laue_buffer_right_solu>0.000000000000000e0</laue_buffer_right_solu>
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<laue_buffer_right_solv>3.750000000000000e1</laue_buffer_right_solv>
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<laue_buffer_left>-1.000000000000000e0</laue_buffer_left>
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<laue_buffer_left_solu>-1.000000000000000e0</laue_buffer_left_solu>
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<laue_buffer_left_solv>-1.000000000000000e0</laue_buffer_left_solv>
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<laue_both_hands>false</laue_both_hands>
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<laue_reference>right</laue_reference>
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<laue_wall>auto</laue_wall>
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<laue_wall_z>0.000000000000000e0</laue_wall_z>
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<laue_wall_rho>1.000000000000000e-2</laue_wall_rho>
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<laue_wall_epsilon>1.000000000000000e-1</laue_wall_epsilon>
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<laue_wall_sigma>4.000000000000000e0</laue_wall_sigma>
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<laue_wall_lj6>false</laue_wall_lj6>
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</rism>
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<solvents>
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<solvent>
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<label>H2O</label>
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<molec_file>H2O.spc.MOL</molec_file>
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<density1>-1.000000000000000e0</density1>
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<unit>mol/L</unit>
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</solvent>
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<solvent>
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<label>Na+</label>
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<molec_file>Na+.aq.MOL</molec_file>
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<density1>5.000000000000000e0</density1>
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<unit>mol/L</unit>
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</solvent>
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<solvent>
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<label>Cl-</label>
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<molec_file>Cl-.aq.MOL</molec_file>
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<density1>5.000000000000000e0</density1>
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<unit>mol/L</unit>
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</solvent>
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</solvents>
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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>24</n_scf_steps>
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<scf_error>1.149290927413220e-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="1" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/">
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<species name="Al">
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<mass>2.698154000000000e1</mass>
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<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
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</species>
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</atomic_species>
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<atomic_structure nat="3" alat="5.411764877617e0">
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<atomic_positions>
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<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 -4.418687687835092e0</atom>
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<atom name="Al" index="2">5.411765040133109e0 3.124484002586942e0 4.418687687835092e0</atom>
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<atom name="Al" index="3">2.705882520066555e0 1.562242001293471e0 9.448630623128853e-10</atom>
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</atomic_positions>
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<cell>
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<a1>5.411764877616662e0 0.000000000000000e0 0.000000000000000e0</a1>
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<a2>2.705882438808331e0 4.686725864040681e0 0.000000000000000e0</a2>
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<a3>0.000000000000000e0 0.000000000000000e0 4.663189786818559e1</a3>
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</cell>
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</atomic_structure>
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<symmetries>
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<nsym>6</nsym>
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<nrot>24</nrot>
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<space_group>0</space_group>
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<symmetry>
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<info name="identity">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="3" size="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="120 deg rotation - cryst. axis [0,0,1]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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-1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="3" size="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="120 deg rotation - cryst. axis [0,0,-1]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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-1.000000000000000e0 -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="3" size="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="inv. 180 deg rotation - cart. axis [1,0,0]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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-1.000000000000000e0 -1.000000000000000e0 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="3" size="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="inv. 180 deg rotation - cryst. axis [0,1,0]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="3" size="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="inv. 180 deg rotation - cryst. axis [1,1,0]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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-1.000000000000000e0 -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="3" size="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" 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]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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-1.000000000000000e0 -1.000000000000000e0 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 - cryst. axis [1,-1,0]">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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-1.000000000000000e0 -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 - cryst. axis [2,1,0]">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="180 deg rotation - cryst. axis [0,1,0]">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="180 deg rotation - cryst. axis [1,1,0]">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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1.000000000000000e0 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="inversion">lattice_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>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_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>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
1.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
1.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 60 deg rotation - cryst. axis [0,0,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
-1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 60 deg rotation - cryst. axis [0,0,-1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
-1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 120 deg rotation - cryst. axis [0,0,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
1.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 120 deg rotation - cryst. axis [0,0,-1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
1.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cryst. axis [1,-1,0]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
1.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cryst. axis [2,1,0]">lattice_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>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name=" 60 deg rotation - cryst. axis [0,0,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
1.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name=" 60 deg rotation - cryst. axis [0,0,-1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
1.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
</symmetries>
|
|
<basis_set>
|
|
<gamma_only>false</gamma_only>
|
|
<ecutwfc>1.250000000000000e1</ecutwfc>
|
|
<ecutrho>1.125000000000000e2</ecutrho>
|
|
<fft_grid nr1="27" nr2="27" nr3="225"></fft_grid>
|
|
<fft_smooth nr1="18" nr2="18" nr3="150"></fft_smooth>
|
|
<fft_box nr1="27" nr2="27" nr3="225"></fft_box>
|
|
<ngm>67285</ngm>
|
|
<ngms>20003</ngms>
|
|
<npwx>2565</npwx>
|
|
<reciprocal_lattice>
|
|
<b1>1.000000000000000e0 -5.773502691013899e-1 0.000000000000000e0</b1>
|
|
<b2>0.000000000000000e0 1.154700538202780e0 0.000000000000000e0</b2>
|
|
<b3>0.000000000000000e0 0.000000000000000e0 1.160528549130490e-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>-1.866130221872549e1</etot>
|
|
<eband>-3.110067392271419e0</eband>
|
|
<ehart>-4.379349297882305e1</ehart>
|
|
<vtxc>-3.175482287126370e0</vtxc>
|
|
<etxc>-1.494407852436493e1</etxc>
|
|
<ewald>-4.994345752949140e1</ewald>
|
|
<demet>-2.314574245282421e-3</demet>
|
|
<esol>2.325272378543031e-2</esol>
|
|
<levelshift_contr>2.117380164069900e-3</levelshift_contr>
|
|
</total_energy>
|
|
<band_structure>
|
|
<lsda>false</lsda>
|
|
<noncolin>false</noncolin>
|
|
<spinorbit>false</spinorbit>
|
|
<nbnd>8</nbnd>
|
|
<nelec>8.900000000000000e0</nelec>
|
|
<num_of_atomic_wfc>12</num_of_atomic_wfc>
|
|
<wf_collected>true</wf_collected>
|
|
<fermi_energy>-2.155399216280882e-1</fermi_energy>
|
|
<starting_k_points>
|
|
<monkhorst_pack nk1="2" nk2="2" nk3="1" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
|
|
</starting_k_points>
|
|
<nks>2</nks>
|
|
<occupations_kind>smearing</occupations_kind>
|
|
<smearing degauss="5.000000000000e-3">gaussian</smearing>
|
|
<ks_energies>
|
|
<k_point weight="5.000000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
|
|
<npw>2565</npw>
|
|
<eigenvalues size="8">
|
|
-5.811946173554499e-1 -5.163895687259585e-1 -4.281077701789376e-1 -3.106807576771153e-1 -1.798130357337933e-1
|
|
-9.632629196520057e-2 -6.528901582210322e-2 -2.683070284382116e-2
|
|
</eigenvalues>
|
|
<occupations size="8">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 2.622387902062574e-24
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</occupations>
|
|
</ks_energies>
|
|
<ks_energies>
|
|
<k_point weight="1.500000000000e0">0.000000000000000e0 -5.773502691013899e-1 0.000000000000000e0</k_point>
|
|
<npw>2480</npw>
|
|
<eigenvalues size="8">
|
|
-3.659222214356529e-1 -3.633890538595855e-1 -3.109421602985908e-1 -2.913928927427344e-1 -2.162651662481027e-1
|
|
-2.081838860295949e-1 -1.034296066994121e-1 -1.013208517556988e-1
|
|
</eigenvalues>
|
|
<occupations size="8">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 5.812647816725716e-1
|
|
1.873521832242993e-2 0.000000000000000e0 0.000000000000000e0
|
|
</occupations>
|
|
</ks_energies>
|
|
</band_structure>
|
|
<rism3d>
|
|
<nmol>3</nmol>
|
|
<solvent>
|
|
<label>H2O</label>
|
|
<molec_file>H2O.spc.MOL</molec_file>
|
|
<density1>4.953375067231268e-3</density1>
|
|
<density2>4.953375067231268e-3</density2>
|
|
</solvent>
|
|
<solvent>
|
|
<label>Na+</label>
|
|
<molec_file>Na+.aq.MOL</molec_file>
|
|
<density1>4.461946873571966e-4</density1>
|
|
<density2>4.461946873571966e-4</density2>
|
|
</solvent>
|
|
<solvent>
|
|
<label>Cl-</label>
|
|
<molec_file>Cl-.aq.MOL</molec_file>
|
|
<density1>4.461946873571966e-4</density1>
|
|
<density2>4.461946873571966e-4</density2>
|
|
</solvent>
|
|
<ecutsolv>5.000000000000000e1</ecutsolv>
|
|
</rism3d>
|
|
<rismlaue>
|
|
<both_hands>false</both_hands>
|
|
<nfit>4</nfit>
|
|
<pot_ref>2</pot_ref>
|
|
<charge>-1.000000000074959e-1</charge>
|
|
<right_start>0.000000000000000e0</right_start>
|
|
<right_expand>9.239130141592547e0</right_expand>
|
|
<right_buffer>1.478260822654808e0</right_buffer>
|
|
<right_buffer_u>0.000000000000000e0</right_buffer_u>
|
|
<right_buffer_v>6.929347606194410e0</right_buffer_v>
|
|
<left_start>0.000000000000000e0</left_start>
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|
<left_expand>-1.000000000000000e0</left_expand>
|
|
<left_buffer>-1.000000000000000e0</left_buffer>
|
|
<left_buffer_u>-1.000000000000000e0</left_buffer_u>
|
|
<left_buffer_v>-1.000000000000000e0</left_buffer_v>
|
|
</rismlaue>
|
|
</output>
|
|
<status>0</status>
|
|
<timing_info>
|
|
<total label="PWSCF">
|
|
<cpu>5.836008800000000e1</cpu>
|
|
<wall>5.994031596183778e1</wall>
|
|
</total>
|
|
<partial label="1DRISM_pre" calls="1">
|
|
<cpu>1.326000000000008e-3</cpu>
|
|
<wall>1.856088638305664e-3</wall>
|
|
</partial>
|
|
<partial label="1DRISM_run" calls="1">
|
|
<cpu>2.224133900000000e1</cpu>
|
|
<wall>2.261101412773133e1</wall>
|
|
</partial>
|
|
<partial label="init_run" calls="1">
|
|
<cpu>3.197665000000001e0</cpu>
|
|
<wall>3.285242080688477e0</wall>
|
|
</partial>
|
|
<partial label="hinit0" calls="1">
|
|
<cpu>2.407520000000005e-1</cpu>
|
|
<wall>2.446250915527344e-1</wall>
|
|
</partial>
|
|
<partial label="init_vloc" calls="1">
|
|
<cpu>2.928199999999848e-2</cpu>
|
|
<wall>2.954697608947754e-2</wall>
|
|
</partial>
|
|
<partial label="init_us_1" calls="1">
|
|
<cpu>1.684900000000056e-2</cpu>
|
|
<wall>1.706695556640625e-2</wall>
|
|
</partial>
|
|
<partial label="fft" calls="399">
|
|
<cpu>3.969899999999669e-1</cpu>
|
|
<wall>4.155976772308350e-1</wall>
|
|
</partial>
|
|
<partial label="fft_scatter" calls="2960">
|
|
<cpu>2.253139999998766e-1</cpu>
|
|
<wall>2.325975894927979e-1</wall>
|
|
</partial>
|
|
<partial label="potinit" calls="1">
|
|
<cpu>2.783583000000000e0</cpu>
|
|
<wall>2.862080812454224e0</wall>
|
|
</partial>
|
|
<partial label="3DRISM_pre" calls="1">
|
|
<cpu>6.386229999999991e-1</cpu>
|
|
<wall>6.555640697479248e-1</wall>
|
|
</partial>
|
|
<partial label="v_of_rho" calls="25">
|
|
<cpu>5.730220000000372e-1</cpu>
|
|
<wall>6.177062988281250e-1</wall>
|
|
</partial>
|
|
<partial label="v_xc" calls="25">
|
|
<cpu>4.961960000000190e-1</cpu>
|
|
<wall>5.370779037475586e-1</wall>
|
|
</partial>
|
|
<partial label="v_h" calls="50">
|
|
<cpu>1.095249999999837e-1</cpu>
|
|
<wall>1.147508621215820e-1</wall>
|
|
</partial>
|
|
<partial label="3DRISM_run" calls="25">
|
|
<cpu>3.268656199999996e1</cpu>
|
|
<wall>3.366094636917115e1</wall>
|
|
</partial>
|
|
<partial label="fft_scatt_yz" calls="17418">
|
|
<cpu>1.384384999999696e0</cpu>
|
|
<wall>1.412434816360474e0</wall>
|
|
</partial>
|
|
<partial label="fft_scatt_xy" calls="17418">
|
|
<cpu>3.803519999998173e-1</cpu>
|
|
<wall>3.907322883605957e-1</wall>
|
|
</partial>
|
|
<partial label="3DRISM_vsol" calls="25">
|
|
<cpu>2.462000000001296e-2</cpu>
|
|
<wall>2.884507179260254e-2</wall>
|
|
</partial>
|
|
<partial label="interpolate" calls="25">
|
|
<cpu>3.385100000001273e-2</cpu>
|
|
<wall>3.888750076293945e-2</wall>
|
|
</partial>
|
|
<partial label="ffts" calls="49">
|
|
<cpu>1.166299999999865e-2</cpu>
|
|
<wall>1.194143295288086e-2</wall>
|
|
</partial>
|
|
<partial label="newd" calls="25">
|
|
<cpu>1.418630000000078e-1</cpu>
|
|
<wall>1.681258678436279e-1</wall>
|
|
</partial>
|
|
<partial label="wfcinit" calls="1">
|
|
<cpu>8.649999999999380e-3</cpu>
|
|
<wall>9.065866470336914e-3</wall>
|
|
</partial>
|
|
<partial label="init_us_2" calls="98">
|
|
<cpu>7.447000000006199e-3</cpu>
|
|
<wall>7.664680480957031e-3</wall>
|
|
</partial>
|
|
<partial label="init_us_2:cp" calls="98">
|
|
<cpu>7.299000000017486e-3</cpu>
|
|
<wall>7.469415664672852e-3</wall>
|
|
</partial>
|
|
<partial label="wfcinit:atom" calls="2">
|
|
<cpu>2.249999999968111e-4</cpu>
|
|
<wall>2.501010894775391e-4</wall>
|
|
</partial>
|
|
<partial label="atomic_wfc" calls="2">
|
|
<cpu>2.219999999972799e-4</cpu>
|
|
<wall>2.481937408447266e-4</wall>
|
|
</partial>
|
|
<partial label="wfcinit:wfcr" calls="2">
|
|
<cpu>7.612999999999204e-3</cpu>
|
|
<wall>7.825136184692383e-3</wall>
|
|
</partial>
|
|
<partial label="wfcrot" calls="38">
|
|
<cpu>1.173859999999962e-1</cpu>
|
|
<wall>1.286394596099854e-1</wall>
|
|
</partial>
|
|
<partial label="rotwfck" calls="2">
|
|
<cpu>7.604999999998086e-3</cpu>
|
|
<wall>7.812023162841797e-3</wall>
|
|
</partial>
|
|
<partial label="rotwfck:hpsi" calls="2">
|
|
<cpu>7.080999999999449e-3</cpu>
|
|
<wall>7.210969924926758e-3</wall>
|
|
</partial>
|
|
<partial label="h_psi_bgrp" calls="243">
|
|
<cpu>3.610779999999920e-1</cpu>
|
|
<wall>3.802931308746338e-1</wall>
|
|
</partial>
|
|
<partial label="h_psi" calls="243">
|
|
<cpu>3.608420000000407e-1</cpu>
|
|
<wall>3.799469470977783e-1</wall>
|
|
</partial>
|
|
<partial label="h_psi:pot" calls="243">
|
|
<cpu>3.592639999999818e-1</cpu>
|
|
<wall>3.782036304473877e-1</wall>
|
|
</partial>
|
|
<partial label="vloc_psi" calls="243">
|
|
<cpu>3.405749999999870e-1</cpu>
|
|
<wall>3.583567142486572e-1</wall>
|
|
</partial>
|
|
<partial label="fftw" calls="2512">
|
|
<cpu>3.622090000000284e-1</cpu>
|
|
<wall>3.797743320465088e-1</wall>
|
|
</partial>
|
|
<partial label="h_psi:calbec" calls="243">
|
|
<cpu>1.217499999998495e-2</cpu>
|
|
<wall>1.293015480041504e-2</wall>
|
|
</partial>
|
|
<partial label="calbec" calls="291">
|
|
<cpu>1.410099999999659e-2</cpu>
|
|
<wall>1.470184326171875e-2</wall>
|
|
</partial>
|
|
<partial label="add_vuspsi" calls="243">
|
|
<cpu>5.846999999931768e-3</cpu>
|
|
<wall>6.014108657836914e-3</wall>
|
|
</partial>
|
|
<partial label="rotwfck:hc" calls="2">
|
|
<cpu>2.019999999980371e-4</cpu>
|
|
<wall>2.100467681884766e-4</wall>
|
|
</partial>
|
|
<partial label="s_psi_bgrp" calls="243">
|
|
<cpu>5.044999999952893e-3</cpu>
|
|
<wall>5.304574966430664e-3</wall>
|
|
</partial>
|
|
<partial label="s_psi" calls="243">
|
|
<cpu>4.049000000023284e-3</cpu>
|
|
<wall>4.182577133178711e-3</wall>
|
|
</partial>
|
|
<partial label="rotwfck:diag" calls="2">
|
|
<cpu>2.379999999995164e-4</cpu>
|
|
<wall>2.830028533935547e-4</wall>
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|
</partial>
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<partial label="cdiaghg" calls="152">
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|
<cpu>1.028800000001695e-2</cpu>
|
|
<wall>1.044249534606934e-2</wall>
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|
</partial>
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|
<partial label="rotwfck:evc" calls="2">
|
|
<cpu>7.800000000202090e-5</cpu>
|
|
<wall>1.020431518554688e-4</wall>
|
|
</partial>
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|
<partial label="electrons" calls="1">
|
|
<cpu>3.218672800000000e1</cpu>
|
|
<wall>3.326610398292542e1</wall>
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|
</partial>
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|
<partial label="c_bands" calls="24">
|
|
<cpu>4.416820000000001e-1</cpu>
|
|
<wall>4.732758998870850e-1</wall>
|
|
</partial>
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|
<partial label="cegterg" calls="12">
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|
<cpu>1.386380000000003e-1</cpu>
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|
<wall>1.430923938751221e-1</wall>
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|
</partial>
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<partial label="cegterg:init" calls="12">
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|
<cpu>1.049999999992224e-3</cpu>
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|
<wall>1.071691513061523e-3</wall>
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|
</partial>
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|
<partial label="cegterg:upda" calls="104">
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|
<cpu>3.292000000023165e-3</cpu>
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|
<wall>3.369331359863281e-3</wall>
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|
</partial>
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|
<partial label="g_psi" calls="104">
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|
<cpu>6.099999999946704e-4</cpu>
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|
<wall>6.344318389892578e-4</wall>
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|
</partial>
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|
<partial label="cegterg:over" calls="104">
|
|
<cpu>5.196000000005085e-3</cpu>
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|
<wall>5.284786224365234e-3</wall>
|
|
</partial>
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|
<partial label="cegterg:diag" calls="114">
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|
<cpu>8.365000000019052e-3</cpu>
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|
<wall>8.520841598510742e-3</wall>
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|
</partial>
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|
<partial label="cegterg:last" calls="39">
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|
<cpu>3.220000000013101e-3</cpu>
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|
<wall>3.323078155517578e-3</wall>
|
|
</partial>
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|
<partial label="sum_band" calls="24">
|
|
<cpu>2.321179999999785e-1</cpu>
|
|
<wall>2.584502696990967e-1</wall>
|
|
</partial>
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|
<partial label="sum_band:wei" calls="24">
|
|
<cpu>5.050000000110799e-4</cpu>
|
|
<wall>6.532669067382813e-4</wall>
|
|
</partial>
|
|
<partial label="sum_band:loo" calls="24">
|
|
<cpu>6.604199999995330e-2</cpu>
|
|
<wall>6.755661964416504e-2</wall>
|
|
</partial>
|
|
<partial label="sum_band:buf" calls="48">
|
|
<cpu>8.060000000043033e-4</cpu>
|
|
<wall>8.268356323242188e-4</wall>
|
|
</partial>
|
|
<partial label="sum_band:ini" calls="48">
|
|
<cpu>3.512000000014837e-3</cpu>
|
|
<wall>3.648757934570313e-3</wall>
|
|
</partial>
|
|
<partial label="sum_band:cal" calls="48">
|
|
<cpu>2.306000000011466e-3</cpu>
|
|
<wall>2.377271652221680e-3</wall>
|
|
</partial>
|
|
<partial label="sum_band:bec" calls="48">
|
|
<cpu>2.519999999890388e-4</cpu>
|
|
<wall>2.713203430175781e-4</wall>
|
|
</partial>
|
|
<partial label="addusdens" calls="24">
|
|
<cpu>9.454099999997823e-2</cpu>
|
|
<wall>1.164247989654541e-1</wall>
|
|
</partial>
|
|
<partial label="addusd:skk" calls="24">
|
|
<cpu>4.898000000004288e-3</cpu>
|
|
<wall>5.001783370971680e-3</wall>
|
|
</partial>
|
|
<partial label="addusd:dgemm" calls="24">
|
|
<cpu>1.829100000001205e-2</cpu>
|
|
<wall>1.939249038696289e-2</wall>
|
|
</partial>
|
|
<partial label="addusd:qvan2" calls="24">
|
|
<cpu>2.898700000001497e-2</cpu>
|
|
<wall>2.918791770935059e-2</wall>
|
|
</partial>
|
|
<partial label="sum_band:sym" calls="24">
|
|
<cpu>6.351899999999233e-2</cpu>
|
|
<wall>6.618237495422363e-2</wall>
|
|
</partial>
|
|
<partial label="mix_rho" calls="24">
|
|
<cpu>7.771400000000739e-2</cpu>
|
|
<wall>8.523249626159668e-2</wall>
|
|
</partial>
|
|
<partial label="rotxpsik" calls="36">
|
|
<cpu>1.097170000000034e-1</cpu>
|
|
<wall>1.207394599914551e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hps" calls="36">
|
|
<cpu>1.002229999999571e-1</cpu>
|
|
<wall>1.087851524353027e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sps" calls="36">
|
|
<cpu>1.323999999982561e-3</cpu>
|
|
<wall>1.394510269165039e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hc" calls="36">
|
|
<cpu>1.518999999987614e-3</cpu>
|
|
<wall>1.607894897460938e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sc" calls="36">
|
|
<cpu>9.679999999931965e-4</cpu>
|
|
<wall>1.018285751342773e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:dia" calls="36">
|
|
<cpu>1.875000000019611e-3</cpu>
|
|
<wall>1.918077468872070e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:evc" calls="36">
|
|
<cpu>3.490999999996802e-3</cpu>
|
|
<wall>3.576278686523438e-3</wall>
|
|
</partial>
|
|
<partial label="crmmdiagg" calls="36">
|
|
<cpu>1.708700000000150e-1</cpu>
|
|
<wall>1.794867515563965e-1</wall>
|
|
</partial>
|
|
<partial label="ions" calls="1">
|
|
<cpu>9.999999974752427e-7</cpu>
|
|
<wall>9.536743164062500e-7</wall>
|
|
</partial>
|
|
</timing_info>
|
|
<closed DATE=" 1 Dec 2021" TIME="11:23:24"></closed>
|
|
</qes:espresso>
|