mirror of https://gitlab.com/QEF/q-e.git
1012 lines
42 KiB
XML
1012 lines
42 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="11:20:31">This run was terminated on: 11:20:31 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>H2O.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>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>true</rism>
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</control_variables>
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<atomic_species ntyp="2">
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<species name="O">
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<pseudo_file>O.pbe-van_ak.UPF</pseudo_file>
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</species>
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<species name="H">
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<pseudo_file>H.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="1.889726124626e1">
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<atomic_positions>
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<atom name="O" index="1">9.448630623128851e0 9.448630623128851e0 9.448630623128851e0</atom>
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<atom name="H" index="2">1.099157310662455e1 1.053968289844279e1 9.448630623128851e0</atom>
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<atom name="H" index="3">7.905688139633157e0 1.053968289844279e1 9.448630623128851e0</atom>
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</atomic_positions>
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<cell>
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<a1>1.889726124625770e1 0.000000000000000e0 0.000000000000000e0</a1>
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<a2>0.000000000000000e0 1.889726124625770e1 0.000000000000000e0</a2>
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<a3>0.000000000000000e0 0.000000000000000e0 1.889726124625770e1</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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<tot_charge>0.000000000000000e0</tot_charge>
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<occupations>fixed</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>1.125000000000000e2</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>4.000000000000000e-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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<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>bfgs</ion_dynamics>
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<upscale>1.000000000000000e2</upscale>
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<remove_rigid_rot>false</remove_rigid_rot>
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<refold_pos>false</refold_pos>
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<bfgs>
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<ndim>1</ndim>
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<trust_radius_min>1.000000000000000e-4</trust_radius_min>
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<trust_radius_max>8.000000000000000e-1</trust_radius_max>
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<trust_radius_init>5.000000000000000e-1</trust_radius_init>
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<w1>1.000000000000000e-2</w1>
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<w2>5.000000000000000e-1</w2>
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</bfgs>
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</ion_control>
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<cell_control>
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<cell_dynamics>none</cell_dynamics>
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<pressure>0.000000000000000e0</pressure>
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<wmass>1.801528000000000e1</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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<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>1.554000000000000e-1</epsilon>
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<sigma>3.166000000000000e0</sigma>
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</solute>
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<solute>
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<solute_lj>uff</solute_lj>
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<epsilon>4.600000000000000e-2</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>1.440000000000000e2</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>10000</rism1d_maxstep>
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<rism3d_maxstep>2000</rism3d_maxstep>
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<rism1d_conv_thr>1.000000000000000e-8</rism1d_conv_thr>
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<rism3d_conv_thr>1.000000000000000e-3</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>0.000000000000000e0</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>false</rism3d_planar_average>
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<laue_nfit>4</laue_nfit>
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<laue_expand_right>-1.000000000000000e0</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>-1.000000000000000e0</laue_buffer_right>
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<laue_buffer_right_solu>-1.000000000000000e0</laue_buffer_right_solu>
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<laue_buffer_right_solv>-1.000000000000000e0</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>none</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>5.000000000000000e-1</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>5.000000000000000e-1</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>1.060381370071297e-8</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="O">
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<mass>1.599940000000000e1</mass>
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<pseudo_file>O.pbe-van_ak.UPF</pseudo_file>
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</species>
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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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</atomic_species>
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<atomic_structure nat="3" alat="1.889726124626e1">
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<atomic_positions>
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<atom name="O" index="1">9.448630623128851e0 9.448630623128851e0 9.448630623128851e0</atom>
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<atom name="H" index="2">1.099157310662455e1 1.053968289844279e1 9.448630623128851e0</atom>
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<atom name="H" index="3">7.905688139633157e0 1.053968289844279e1 9.448630623128851e0</atom>
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</atomic_positions>
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<cell>
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<a1>1.889726124625770e1 0.000000000000000e0 0.000000000000000e0</a1>
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<a2>0.000000000000000e0 1.889726124625770e1 0.000000000000000e0</a2>
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<a3>0.000000000000000e0 0.000000000000000e0 1.889726124625770e1</a3>
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</cell>
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</atomic_structure>
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<symmetries>
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<nsym>4</nsym>
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<nrot>48</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="180 deg rotation - cart. axis [0,1,0]">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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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 3 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 [0,0,1]">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="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 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 3 2
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</equivalent_atoms>
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</symmetry>
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<symmetry>
|
|
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
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|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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|
</rotation>
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|
</symmetry>
|
|
<symmetry>
|
|
<info name="180 deg rotation - cart. axis [1,-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
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|
</rotation>
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|
</symmetry>
|
|
<symmetry>
|
|
<info name=" 90 deg rotation - cart. axis [0,0,-1]">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
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|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name=" 90 deg rotation - cart. axis [0,0,1]">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
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|
</rotation>
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|
</symmetry>
|
|
<symmetry>
|
|
<info name="180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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|
</rotation>
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|
</symmetry>
|
|
<symmetry>
|
|
<info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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|
</rotation>
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|
</symmetry>
|
|
<symmetry>
|
|
<info name=" 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
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|
</symmetry>
|
|
<symmetry>
|
|
<info name=" 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
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|
</symmetry>
|
|
<symmetry>
|
|
<info name="180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name=" 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name=" 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<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="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 0.000000000000000e0 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 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 [1,1,0]">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="inv. 180 deg rotation - cart. axis [1,-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="inv. 90 deg rotation - cart. axis [0,0,-1]">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="inv. 90 deg rotation - cart. axis [0,0,1]">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="inv. 180 deg rotation - cart. axis [1,0,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 90 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 90 deg rotation - cart. axis [0,-1,0]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [0,1,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [0,1,-1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 90 deg rotation - cart. axis [-1,0,0]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 90 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 120 deg rotation - cart. axis [-1,1,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 120 deg rotation - cart. axis [1,1,-1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 120 deg rotation - cart. axis [1,-1,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 120 deg rotation - cart. axis [1,1,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 120 deg rotation - cart. axis [-1,1,-1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 120 deg rotation - cart. axis [1,-1,-1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 120 deg rotation - cart. axis [-1,-1,1]">lattice_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
</rotation>
|
|
</symmetry>
|
|
</symmetries>
|
|
<basis_set>
|
|
<gamma_only>true</gamma_only>
|
|
<ecutwfc>1.250000000000000e1</ecutwfc>
|
|
<ecutrho>1.125000000000000e2</ecutrho>
|
|
<fft_grid nr1="96" nr2="96" nr3="96"></fft_grid>
|
|
<fft_smooth nr1="64" nr2="64" nr3="64"></fft_smooth>
|
|
<fft_box nr1="96" nr2="96" nr3="96"></fft_box>
|
|
<ngm>192294</ngm>
|
|
<ngms>56901</ngms>
|
|
<npwx>7122</npwx>
|
|
<reciprocal_lattice>
|
|
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
|
|
<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
|
|
<b3>0.000000000000000e0 0.000000000000000e0 1.000000000000000e0</b3>
|
|
</reciprocal_lattice>
|
|
</basis_set>
|
|
<dft>
|
|
<functional>PBE</functional>
|
|
</dft>
|
|
<magnetization>
|
|
<lsda>false</lsda>
|
|
<noncolin>false</noncolin>
|
|
<spinorbit>false</spinorbit>
|
|
<total>0.000000000000000e0</total>
|
|
<absolute>0.000000000000000e0</absolute>
|
|
</magnetization>
|
|
<total_energy>
|
|
<etot>-1.721647470275875e1</etot>
|
|
<eband>-4.192287293433049e0</eband>
|
|
<ehart>1.645734140227661e1</ehart>
|
|
<vtxc>-5.427636056467519e0</vtxc>
|
|
<etxc>-4.183164981747352e0</etxc>
|
|
<ewald>1.885945307428258e0</ewald>
|
|
<esol>-6.863981512565700e-3</esol>
|
|
<levelshift_contr>0.000000000000000e0</levelshift_contr>
|
|
</total_energy>
|
|
<band_structure>
|
|
<lsda>false</lsda>
|
|
<noncolin>false</noncolin>
|
|
<spinorbit>false</spinorbit>
|
|
<nbnd>4</nbnd>
|
|
<nelec>8.000000000000000e0</nelec>
|
|
<num_of_atomic_wfc>6</num_of_atomic_wfc>
|
|
<wf_collected>true</wf_collected>
|
|
<fermi_energy>-2.951188157412169e-1</fermi_energy>
|
|
<highestOccupiedLevel>-2.951188157412169e-1</highestOccupiedLevel>
|
|
<starting_k_points>
|
|
<nk>1</nk>
|
|
<k_point weight="1.000000000000e0">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
|
|
</starting_k_points>
|
|
<nks>1</nks>
|
|
<occupations_kind>fixed</occupations_kind>
|
|
<ks_energies>
|
|
<k_point weight="2.000000000000e0">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
|
|
<npw>7122</npw>
|
|
<eigenvalues size="4">
|
|
-9.400237038407420e-1 -4.989461582987063e-1 -3.620549688358590e-1 -2.951188157412169e-1
|
|
</eigenvalues>
|
|
<occupations size="4">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
|
|
</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-5</density1>
|
|
<density2>4.461946873571966e-5</density2>
|
|
</solvent>
|
|
<solvent>
|
|
<label>Cl-</label>
|
|
<molec_file>Cl-.aq.MOL</molec_file>
|
|
<density1>4.461946873571966e-5</density1>
|
|
<density2>4.461946873571966e-5</density2>
|
|
</solvent>
|
|
<ecutsolv>7.200000000000000e1</ecutsolv>
|
|
</rism3d>
|
|
</output>
|
|
<status>0</status>
|
|
<timing_info>
|
|
<total label="PWSCF">
|
|
<cpu>1.851108400000000e1</cpu>
|
|
<wall>2.068275094032288e1</wall>
|
|
</total>
|
|
<partial label="1DRISM_pre" calls="1">
|
|
<cpu>1.201000000000008e-3</cpu>
|
|
<wall>2.268075942993164e-3</wall>
|
|
</partial>
|
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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>3.092399999999991e-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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|
<cpu>1.023000000003549e-3</cpu>
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|
<wall>1.042842864990234e-3</wall>
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|
</partial>
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|
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|
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|
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|
<cpu>4.850999999995054e-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>1.000000000317414e-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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|
<cpu>1.626000000000616e-2</cpu>
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|
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|
</partial>
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|
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|
<cpu>2.365089999999945e-1</cpu>
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|
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|
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|
<cpu>4.364250000000105e-1</cpu>
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|
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</partial>
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|
<partial label="sum_band:sym" calls="24">
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|
<cpu>1.917509999999965e-1</cpu>
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</partial>
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|
<partial label="mix_rho" calls="24">
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|
<cpu>4.786800000000078e-1</cpu>
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</partial>
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<partial label="ions" calls="1">
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|
<cpu>9.999999974752427e-7</cpu>
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|
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</partial>
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|
</timing_info>
|
|
<closed DATE=" 1 Dec 2021" TIME="11:20:31"></closed>
|
|
</qes:espresso>
|