mirror of https://gitlab.com/QEF/q-e.git
1044 lines
43 KiB
XML
1044 lines
43 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="11:25:13">This run was terminated on: 11:25:13 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>Cl-_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="1">
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<species name="Cl">
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<pseudo_file>Cl.pbe-n-van.UPF</pseudo_file>
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</species>
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</atomic_species>
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<atomic_structure nat="1" alat="1.889726124626e1">
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<atomic_positions>
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<atom name="Cl" index="1">9.448630623128851e0 9.448630623128851e0 0.000000000000000e0</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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<smearing degauss="5.000000000000e-3">gaussian</smearing>
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<tot_charge>-1.000000000000000e0</tot_charge>
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<occupations>smearing</occupations>
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</bands>
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<basis>
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<gamma_only>true</gamma_only>
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<ecutwfc>1.250000000000000e1</ecutwfc>
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<ecutrho>1.125000000000000e2</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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<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>3.545270000000000e1</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>5.000000000000000e1</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>8.000000000000000e0</laue_buffer_left>
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<laue_buffer_left_solu>0.000000000000000e0</laue_buffer_left_solu>
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<laue_buffer_left_solv>3.750000000000000e1</laue_buffer_left_solv>
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<laue_both_hands>false</laue_both_hands>
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<laue_reference>average</laue_reference>
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<laue_wall>none</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>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>Cl-</label>
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<molec_file>Cl-.aq.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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</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>12</n_scf_steps>
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<scf_error>4.564329285298385e-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="1" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/">
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<species name="Cl">
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<mass>3.545270000000000e1</mass>
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<pseudo_file>Cl.pbe-n-van.UPF</pseudo_file>
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</species>
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</atomic_species>
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<atomic_structure nat="1" alat="1.889726124626e1">
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<atomic_positions>
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<atom name="Cl" index="1">9.448630623128851e0 9.448630623128851e0 0.000000000000000e0</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>1</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="1" size="1">
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1
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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=" 90 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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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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</symmetry>
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<symmetry>
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<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" 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 - cart. axis [1,0,1]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
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</symmetry>
|
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<symmetry>
|
|
<info name="180 deg rotation - cart. axis [-1,0,1]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
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</symmetry>
|
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<symmetry>
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<info name=" 90 deg rotation - cart. axis [0,1,0]">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
|
|
</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="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="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="inv. 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. 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>
|
|
<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="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="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="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="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. 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>
|
|
</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>
|
|
<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>-1.622161213643948e1</etot>
|
|
<eband>-3.076425978866389e0</eband>
|
|
<ehart>8.820901604129112e0</ehart>
|
|
<vtxc>-4.199943080417958e0</vtxc>
|
|
<etxc>-4.281007853137652e0</etxc>
|
|
<ewald>-5.056631716856977e0</ewald>
|
|
<demet>-3.123120020371148e-89</demet>
|
|
<esol>-3.770870399377824e-2</esol>
|
|
<levelshift_contr>0.000000000000000e0</levelshift_contr>
|
|
</total_energy>
|
|
<band_structure>
|
|
<lsda>false</lsda>
|
|
<noncolin>false</noncolin>
|
|
<spinorbit>false</spinorbit>
|
|
<nbnd>8</nbnd>
|
|
<nelec>8.000000000000000e0</nelec>
|
|
<num_of_atomic_wfc>4</num_of_atomic_wfc>
|
|
<wf_collected>true</wf_collected>
|
|
<fermi_energy>-1.361886290367945e-1</fermi_energy>
|
|
<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>smearing</occupations_kind>
|
|
<smearing degauss="5.000000000000e-3">gaussian</smearing>
|
|
<ks_energies>
|
|
<k_point weight="2.000000000000e0">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
|
|
<npw>7122</npw>
|
|
<eigenvalues size="8">
|
|
-7.031413423889048e-1 -2.784829016519845e-1 -2.783160024319632e-1 -2.782727429603419e-1 -4.633084959936441e-2
|
|
9.689723499801786e-3 1.938433750418049e-2 1.946227541390901e-2
|
|
</eigenvalues>
|
|
<occupations size="8">
|
|
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 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>8.923893747143932e-5</density1>
|
|
<density2>8.923893747143932e-5</density2>
|
|
</solvent>
|
|
<solvent>
|
|
<label>Cl-</label>
|
|
<molec_file>Cl-.aq.MOL</molec_file>
|
|
<density1>8.923893747143932e-5</density1>
|
|
<density2>8.923893747143932e-5</density2>
|
|
</solvent>
|
|
<ecutsolv>5.000000000000000e1</ecutsolv>
|
|
</rism3d>
|
|
<rismlaue>
|
|
<both_hands>false</both_hands>
|
|
<nfit>4</nfit>
|
|
<pot_ref>1</pot_ref>
|
|
<charge>1.000000000000004e0</charge>
|
|
<right_start>0.000000000000000e0</right_start>
|
|
<right_expand>2.645886054515000e0</right_expand>
|
|
<right_buffer>4.233417687224000e-1</right_buffer>
|
|
<right_buffer_u>0.000000000000000e0</right_buffer_u>
|
|
<right_buffer_v>1.984414540886250e0</right_buffer_v>
|
|
<left_start>0.000000000000000e0</left_start>
|
|
<left_expand>2.645886054515000e0</left_expand>
|
|
<left_buffer>4.233417687224000e-1</left_buffer>
|
|
<left_buffer_u>0.000000000000000e0</left_buffer_u>
|
|
<left_buffer_v>1.984414540886250e0</left_buffer_v>
|
|
</rismlaue>
|
|
</output>
|
|
<status>0</status>
|
|
<timing_info>
|
|
<total label="PWSCF">
|
|
<cpu>1.044029170000000e2</cpu>
|
|
<wall>1.089141271114350e2</wall>
|
|
</total>
|
|
<partial label="1DRISM_pre" calls="1">
|
|
<cpu>1.272999999999996e-3</cpu>
|
|
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</partial>
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|
</timing_info>
|
|
<closed DATE=" 1 Dec 2021" TIME="11:25:13"></closed>
|
|
</qes:espresso>
|