mirror of https://gitlab.com/QEF/q-e.git
814 lines
32 KiB
XML
814 lines
32 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="11:22:18">This run was terminated on: 11:22:18 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>Li-EtOH</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="Li">
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<pseudo_file>Li.pbe-n-van.UPF</pseudo_file>
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</species>
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</atomic_species>
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<atomic_structure nat="5" alat="6.481760734078e0">
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<atomic_positions>
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<atom name="Li" index="1">0.000000000000000e0 0.000000000000000e0 -6.481760776596880e0</atom>
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<atom name="Li" index="2">0.000000000000000e0 0.000000000000000e0 9.448630623128853e-10</atom>
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<atom name="Li" index="3">0.000000000000000e0 0.000000000000000e0 6.481760776596880e0</atom>
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<atom name="Li" index="4">3.240880366094158e0 3.240880366094158e0 -3.240880387826008e0</atom>
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<atom name="Li" index="5">3.240880366094158e0 3.240880366094158e0 3.240880098697911e0</atom>
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</atomic_positions>
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<cell>
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<a1>6.481760734078042e0 0.000000000000000e0 0.000000000000000e0</a1>
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<a2>0.000000000000000e0 6.481760734078042e0 0.000000000000000e0</a2>
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<a3>0.000000000000000e0 0.000000000000000e0 5.075804404570917e1</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>0.000000000000000e0</tot_charge>
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<occupations>smearing</occupations>
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</bands>
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<basis>
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<gamma_only>false</gamma_only>
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<ecutwfc>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>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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<monkhorst_pack nk1="2" nk2="2" nk3="1" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
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</k_points_IBZ>
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<ion_control>
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<ion_dynamics>none</ion_dynamics>
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<upscale>1.000000000000000e2</upscale>
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<remove_rigid_rot>false</remove_rigid_rot>
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<refold_pos>false</refold_pos>
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</ion_control>
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<cell_control>
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<cell_dynamics>none</cell_dynamics>
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<pressure>0.000000000000000e0</pressure>
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<wmass>3.470500000000000e1</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>1</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>1.440000000000000e2</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>50000</rism1d_maxstep>
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<rism3d_maxstep>5000</rism3d_maxstep>
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<rism1d_conv_thr>1.000000000000000e-8</rism1d_conv_thr>
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<rism3d_conv_thr>1.000000000000000e-5</rism3d_conv_thr>
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<mdiis1d_size>20</mdiis1d_size>
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<mdiis3d_size>10</mdiis3d_size>
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<mdiis1d_step>5.000000000000000e-1</mdiis1d_step>
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<mdiis3d_step>8.000000000000000e-1</mdiis3d_step>
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<rism1d_bond_width>4.000000000000000e-1</rism1d_bond_width>
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<rism1d_dielectric>-1.000000000000000e0</rism1d_dielectric>
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<rism1d_molesize>2.000000000000000e0</rism1d_molesize>
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<rism1d_nproc>128</rism1d_nproc>
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<rism1d_nproc_switch>16</rism1d_nproc_switch>
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<rism3d_conv_level>1.000000000000000e-1</rism3d_conv_level>
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<rism3d_planar_average>true</rism3d_planar_average>
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<laue_nfit>4</laue_nfit>
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<laue_expand_right>5.000000000000000e1</laue_expand_right>
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<laue_expand_left>-1.000000000000000e0</laue_expand_left>
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<laue_starting_right>3.240000000000000e0</laue_starting_right>
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<laue_starting_left>0.000000000000000e0</laue_starting_left>
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<laue_buffer_right>2.000000000000000e0</laue_buffer_right>
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<laue_buffer_right_solu>0.000000000000000e0</laue_buffer_right_solu>
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<laue_buffer_right_solv>3.750000000000000e1</laue_buffer_right_solv>
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<laue_buffer_left>-1.000000000000000e0</laue_buffer_left>
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<laue_buffer_left_solu>-1.000000000000000e0</laue_buffer_left_solu>
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<laue_buffer_left_solv>-1.000000000000000e0</laue_buffer_left_solv>
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<laue_both_hands>false</laue_both_hands>
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<laue_reference>right</laue_reference>
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<laue_wall>auto</laue_wall>
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<laue_wall_z>0.000000000000000e0</laue_wall_z>
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<laue_wall_rho>1.000000000000000e-2</laue_wall_rho>
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<laue_wall_epsilon>1.000000000000000e-1</laue_wall_epsilon>
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<laue_wall_sigma>4.000000000000000e0</laue_wall_sigma>
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<laue_wall_lj6>false</laue_wall_lj6>
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</rism>
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<solvents>
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<solvent>
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<label>EtOH</label>
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<molec_file>Ethanol.oplsua.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>23</n_scf_steps>
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<scf_error>2.003203208701315e-7</scf_error>
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</scf_conv>
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</convergence_info>
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<algorithmic_info>
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<real_space_q>false</real_space_q>
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<real_space_beta>false</real_space_beta>
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<uspp>true</uspp>
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<paw>false</paw>
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</algorithmic_info>
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<atomic_species ntyp="1" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/">
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<species name="Li">
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<mass>6.941000000000000e0</mass>
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<pseudo_file>Li.pbe-n-van.UPF</pseudo_file>
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</species>
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</atomic_species>
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<atomic_structure nat="5" alat="6.481760734078e0">
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<atomic_positions>
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<atom name="Li" index="1">0.000000000000000e0 0.000000000000000e0 -6.481760776596880e0</atom>
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<atom name="Li" index="2">0.000000000000000e0 0.000000000000000e0 9.448630623128853e-10</atom>
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<atom name="Li" index="3">0.000000000000000e0 0.000000000000000e0 6.481760776596880e0</atom>
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<atom name="Li" index="4">3.240880366094158e0 3.240880366094158e0 -3.240880387826008e0</atom>
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<atom name="Li" index="5">3.240880366094158e0 3.240880366094158e0 3.240880098697911e0</atom>
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</atomic_positions>
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<cell>
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<a1>6.481760734078042e0 0.000000000000000e0 0.000000000000000e0</a1>
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<a2>0.000000000000000e0 6.481760734078042e0 0.000000000000000e0</a2>
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<a3>0.000000000000000e0 0.000000000000000e0 5.075804404570917e1</a3>
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</cell>
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</atomic_structure>
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<symmetries>
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<nsym>8</nsym>
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<nrot>16</nrot>
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<space_group>0</space_group>
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<symmetry>
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<info name="identity">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" 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="5" size="5">
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1 2 3 4 5
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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]">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="5" size="5">
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1 2 3 4 5
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</equivalent_atoms>
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</symmetry>
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<symmetry>
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<info name=" 90 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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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="5" size="5">
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1 2 3 4 5
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</equivalent_atoms>
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</symmetry>
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<symmetry>
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<info name=" 90 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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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="5" size="5">
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1 2 3 4 5
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</equivalent_atoms>
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</symmetry>
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<symmetry>
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<info name="inv. 180 deg rotation - cart. axis [0,1,0]">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="5" size="5">
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1 2 3 4 5
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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="5" size="5">
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1 2 3 4 5
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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 [1,1,0]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="5" size="5">
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1 2 3 4 5
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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,-1,0]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="5" size="5">
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1 2 3 4 5
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</equivalent_atoms>
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</symmetry>
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<symmetry>
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<info name="inversion">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" 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="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
|
|
-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>
|
|
<symmetry>
|
|
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
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|
<rotation rank="2" dims="3 3" order="F">
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|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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|
</rotation>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 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>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 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>
|
|
</symmetry>
|
|
</symmetries>
|
|
<basis_set>
|
|
<gamma_only>false</gamma_only>
|
|
<ecutwfc>1.250000000000000e1</ecutwfc>
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|
<ecutrho>1.125000000000000e2</ecutrho>
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|
<fft_grid nr1="32" nr2="32" nr3="243"></fft_grid>
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|
<fft_smooth nr1="24" nr2="24" nr3="162"></fft_smooth>
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|
<fft_box nr1="32" nr2="32" nr3="243"></fft_box>
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|
<ngm>121599</ngm>
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|
<ngms>36093</ngms>
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|
<npwx>4536</npwx>
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|
<reciprocal_lattice>
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|
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
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|
<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
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|
<b3>0.000000000000000e0 0.000000000000000e0 1.276991825816026e-1</b3>
|
|
</reciprocal_lattice>
|
|
</basis_set>
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|
<dft>
|
|
<functional>PBE</functional>
|
|
</dft>
|
|
<boundary_conditions>
|
|
<assume_isolated>esm</assume_isolated>
|
|
</boundary_conditions>
|
|
<magnetization>
|
|
<lsda>false</lsda>
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|
<noncolin>false</noncolin>
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|
<spinorbit>false</spinorbit>
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|
<total>0.000000000000000e0</total>
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|
<absolute>0.000000000000000e0</absolute>
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|
<eband>-7.053107907331050e-1</eband>
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|
<ehart>-1.051148304549309e1</ehart>
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<vtxc>-1.164141114708667e0</vtxc>
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<etxc>-4.171139060804273e0</etxc>
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<ewald>-1.128010228514980e1</ewald>
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<demet>-3.037592260909493e-3</demet>
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<esol>5.328685260812659e-4</esol>
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|
<levelshift_contr>6.187490847176191e-14</levelshift_contr>
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|
</total_energy>
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<band_structure>
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|
<lsda>false</lsda>
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<noncolin>false</noncolin>
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<spinorbit>false</spinorbit>
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|
<nbnd>7</nbnd>
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|
<nelec>5.000000000000000e0</nelec>
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|
<num_of_atomic_wfc>20</num_of_atomic_wfc>
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|
<wf_collected>true</wf_collected>
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|
<fermi_energy>-1.055803638718176e-1</fermi_energy>
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|
<starting_k_points>
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|
<monkhorst_pack nk1="2" nk2="2" nk3="1" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
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|
</starting_k_points>
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<nks>3</nks>
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<occupations_kind>smearing</occupations_kind>
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<smearing degauss="5.000000000000e-3">gaussian</smearing>
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-1.307770200080127e-2 -2.874206328587666e-3
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 2.392959835219358e-1 5.448763671637652e-44
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0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0
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1.773266598505459e-2 3.030089084503992e-2
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9.224534269343007e-19 9.224390596391554e-19 1.407332645706324e-74 1.407113913546864e-74 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0
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<rism3d>
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<nmol>1</nmol>
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<solvent>
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<label>EtOH</label>
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<molec_file>Ethanol.oplsua.MOL</molec_file>
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<density1>1.528367829797701e-3</density1>
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<nfit>4</nfit>
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<pot_ref>2</pot_ref>
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</partial>
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</partial>
|
|
<partial label="sum_band:cal" calls="69">
|
|
<cpu>1.382699999999915e-2</cpu>
|
|
<wall>1.411604881286621e-2</wall>
|
|
</partial>
|
|
<partial label="sum_band:bec" calls="69">
|
|
<cpu>5.650000000230193e-4</cpu>
|
|
<wall>5.955696105957031e-4</wall>
|
|
</partial>
|
|
<partial label="addusdens" calls="23">
|
|
<cpu>3.382629999999835e-1</cpu>
|
|
<wall>3.648025989532471e-1</wall>
|
|
</partial>
|
|
<partial label="addusd:skk" calls="23">
|
|
<cpu>1.669299999998231e-2</cpu>
|
|
<wall>2.001523971557617e-2</wall>
|
|
</partial>
|
|
<partial label="addusd:dgemm" calls="23">
|
|
<cpu>7.666199999999179e-2</cpu>
|
|
<wall>7.717776298522949e-2</wall>
|
|
</partial>
|
|
<partial label="addusd:qvan2" calls="23">
|
|
<cpu>1.603280000000140e-1</cpu>
|
|
<wall>1.616129875183105e-1</wall>
|
|
</partial>
|
|
<partial label="sum_band:sym" calls="23">
|
|
<cpu>1.028490000000062e-1</cpu>
|
|
<wall>1.073410511016846e-1</wall>
|
|
</partial>
|
|
<partial label="mix_rho" calls="23">
|
|
<cpu>1.161719999999988e-1</cpu>
|
|
<wall>1.243836879730225e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik" calls="51">
|
|
<cpu>2.339530000000138e-1</cpu>
|
|
<wall>2.453696727752686e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hps" calls="51">
|
|
<cpu>2.132000000000147e-1</cpu>
|
|
<wall>2.221291065216064e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sps" calls="51">
|
|
<cpu>6.116000000005783e-3</cpu>
|
|
<wall>6.223201751708984e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hc" calls="51">
|
|
<cpu>3.087000000007833e-3</cpu>
|
|
<wall>3.231763839721680e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sc" calls="51">
|
|
<cpu>1.877999999997826e-3</cpu>
|
|
<wall>1.911640167236328e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:dia" calls="51">
|
|
<cpu>2.240000000007569e-3</cpu>
|
|
<wall>2.313375473022461e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:evc" calls="51">
|
|
<cpu>6.952000000012504e-3</cpu>
|
|
<wall>7.080316543579102e-3</wall>
|
|
</partial>
|
|
<partial label="crmmdiagg" calls="51">
|
|
<cpu>3.627620000000178e-1</cpu>
|
|
<wall>3.839683532714844e-1</wall>
|
|
</partial>
|
|
<partial label="ions" calls="1">
|
|
<cpu>9.999999974752427e-7</cpu>
|
|
<wall>2.145767211914063e-6</wall>
|
|
</partial>
|
|
</timing_info>
|
|
<closed DATE=" 1 Dec 2021" TIME="11:22:18"></closed>
|
|
</qes:espresso>
|