mirror of https://gitlab.com/QEF/q-e.git
785 lines
32 KiB
XML
785 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="11:18:50">This run was terminated on: 11:18:50 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>Al001_pbc</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>true</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>false</rism>
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</control_variables>
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<atomic_species ntyp="1">
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<species name="Al">
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<mass>2.698153800000000e1</mass>
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<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
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</species>
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</atomic_species>
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<atomic_structure nat="4" alat="1.082227268674e1">
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<atomic_positions>
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<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
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<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
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<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
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<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
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</atomic_positions>
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<cell>
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<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
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<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
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<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</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="1.500000000000e-2">mp</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>1.000000000000000e1</ecutwfc>
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<ecutrho>4.000000000000000e1</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>3.000000000000000e-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="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</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>1.079261520000000e2</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>pbc</bc>
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</esm>
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</boundary_conditions>
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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>13</n_scf_steps>
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<scf_error>2.581151977369005e-7</scf_error>
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</scf_conv>
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</convergence_info>
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<algorithmic_info>
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<real_space_q>false</real_space_q>
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<real_space_beta>false</real_space_beta>
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<uspp>true</uspp>
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<paw>false</paw>
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</algorithmic_info>
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<atomic_species ntyp="1" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/">
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<species name="Al">
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<mass>2.698153800000000e1</mass>
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<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
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</species>
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</atomic_species>
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<atomic_structure nat="4" alat="1.082227268674e1">
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<atomic_positions>
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<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
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<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
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<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
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<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
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</atomic_positions>
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<cell>
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<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
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<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
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<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
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</cell>
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</atomic_structure>
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<symmetries>
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<nsym>16</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="4" size="4">
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1 2 3 4
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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="4" size="4">
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1 2 3 4
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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="4" size="4">
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1 2 3 4
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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 [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="4" size="4">
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1 2 3 4
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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 [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="4" size="4">
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1 3 2 4
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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 [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="4" size="4">
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1 3 2 4
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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="4" size="4">
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1 3 2 4
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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="4" size="4">
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1 3 2 4
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</equivalent_atoms>
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</symmetry>
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<symmetry>
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<info name="inversion">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="4" size="4">
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1 2 3 4
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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="4" size="4">
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1 2 3 4
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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="4" size="4">
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1 2 3 4
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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="4" size="4">
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1 2 3 4
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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="4" size="4">
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1 3 2 4
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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="4" size="4">
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1 3 2 4
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</equivalent_atoms>
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</symmetry>
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<symmetry>
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<info name="inv. 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="4" size="4">
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1 3 2 4
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</equivalent_atoms>
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</symmetry>
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<symmetry>
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<info name="inv. 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="4" size="4">
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1 3 2 4
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</equivalent_atoms>
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</symmetry>
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</symmetries>
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<basis_set>
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<gamma_only>false</gamma_only>
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<ecutwfc>1.000000000000000e1</ecutwfc>
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<ecutrho>4.000000000000000e1</ecutrho>
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<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
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<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
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<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
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<ngm>32157</ngm>
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<ngms>32157</ngms>
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<npwx>4019</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 4.772417716339431e-1</b3>
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</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>-2.475836004500774e1</etot>
|
|
<eband>-2.280420003212000e0</eband>
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|
<ehart>8.303708760857241e0</ehart>
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|
<vtxc>-3.814338333812880e0</vtxc>
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|
<etxc>-1.961026747548527e1</etxc>
|
|
<ewald>1.624237430962220e0</ewald>
|
|
<demet>-1.121322514956503e-4</demet>
|
|
</total_energy>
|
|
<band_structure>
|
|
<lsda>false</lsda>
|
|
<noncolin>false</noncolin>
|
|
<spinorbit>false</spinorbit>
|
|
<nbnd>10</nbnd>
|
|
<nelec>1.200000000000000e1</nelec>
|
|
<num_of_atomic_wfc>16</num_of_atomic_wfc>
|
|
<wf_collected>true</wf_collected>
|
|
<fermi_energy>-7.500157797158634e-2</fermi_energy>
|
|
<starting_k_points>
|
|
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
|
|
</starting_k_points>
|
|
<nks>6</nks>
|
|
<occupations_kind>smearing</occupations_kind>
|
|
<smearing degauss="1.500000000000e-2">mp</smearing>
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|
<ks_energies>
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|
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|
<npw>3999</npw>
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-3.359376585381177e-1 -2.045411423114121e-1 -2.045411263648634e-1 -1.417518662363719e-1 -1.417518614003072e-1
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-1.140293223067768e-1 -7.643906672617241e-2 -4.435641977815308e-2 3.158547147884336e-3 4.873583884685195e-3
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</eigenvalues>
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000002996439e0 1.000000002996447e0
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1.000725877033281e0 5.806894165433707e-1 -6.940103794346052e-3 -2.289254805770618e-12 -7.025025109482135e-13
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</occupations>
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<ks_energies>
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<npw>4011</npw>
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-1.052956786266287e-1 -8.400059182489397e-2 -6.341526544652099e-2 -2.931655421873750e-2 1.335828807154675e-2
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</eigenvalues>
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000271064050e0 1.000290293042165e0
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1.007499960356664e0 9.199850571714007e-1 1.734868053124478e-2 -7.218326047219916e-5 -1.374309757799989e-15
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</occupations>
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000008173e0 1.000293796459904e0
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1.035114105165619e0 1.004243021917086e0 -1.834963139510051e-3 -2.644630265001141e-7 -8.449519869343025e-22
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000076e0 1.030304650085232e0
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5.473071557440637e-1 5.473066792393605e-1 -3.673540451684388e-5 -1.940627014381632e-6 -1.940604702464049e-6
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 7.285694609211538e-1
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<ks_energies>
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<npw>4005</npw>
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</eigenvalues>
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -6.186607935608906e-3
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|
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|
</ks_energies>
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|
</band_structure>
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|
<forces rank="2" dims="3 4" order="F">
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|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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|
</forces>
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|
</output>
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|
<status>0</status>
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|
<timing_info>
|
|
<total label="PWSCF">
|
|
<cpu>2.703608000000000e0</cpu>
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|
<wall>3.006258010864258e0</wall>
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</total>
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|
<cpu>4.457060000000000e-1</cpu>
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<wall>4.675679206848145e-1</wall>
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</partial>
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<partial label="hinit0" calls="1">
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|
<cpu>3.108250000000000e-1</cpu>
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|
<wall>3.190350532531738e-1</wall>
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|
</partial>
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<partial label="init_vloc" calls="1">
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|
<cpu>1.100699999999999e-2</cpu>
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|
<wall>1.117610931396484e-2</wall>
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|
</partial>
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|
<partial label="init_us_1" calls="1">
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|
<cpu>8.997000000000005e-3</cpu>
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|
<wall>1.001405715942383e-2</wall>
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|
</partial>
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|
<partial label="fft" calls="166">
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|
<cpu>3.625760000000033e-1</cpu>
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|
<wall>3.804130554199219e-1</wall>
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</partial>
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|
<partial label="fft_scatter" calls="4966">
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|
<cpu>4.879849999999841e-1</cpu>
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|
<wall>5.340199470520020e-1</wall>
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|
</partial>
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|
<partial label="potinit" calls="1">
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|
<cpu>3.094900000000000e-2</cpu>
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|
<wall>3.429007530212402e-2</wall>
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|
</partial>
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|
<partial label="v_of_rho" calls="14">
|
|
<cpu>1.992770000000004e-1</cpu>
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|
<wall>2.275645732879639e-1</wall>
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|
</partial>
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|
<partial label="v_xc" calls="15">
|
|
<cpu>2.008529999999999e-1</cpu>
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|
<wall>2.286829948425293e-1</wall>
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|
</partial>
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|
<partial label="v_h" calls="14">
|
|
<cpu>1.147400000000065e-2</cpu>
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|
<wall>1.248288154602051e-2</wall>
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|
</partial>
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|
<partial label="newd" calls="14">
|
|
<cpu>7.069399999999915e-2</cpu>
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|
<wall>8.415341377258301e-2</wall>
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|
</partial>
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|
<partial label="wfcinit" calls="1">
|
|
<cpu>4.876999999999998e-2</cpu>
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|
<wall>5.210018157958984e-2</wall>
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|
</partial>
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|
<partial label="init_us_2" calls="180">
|
|
<cpu>4.228599999999805e-2</cpu>
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|
<wall>4.550075531005859e-2</wall>
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|
</partial>
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|
<partial label="init_us_2:cp" calls="180">
|
|
<cpu>4.162900000000080e-2</cpu>
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|
<wall>4.489111900329590e-2</wall>
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</partial>
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|
<partial label="wfcinit:atom" calls="6">
|
|
<cpu>1.717999999999997e-3</cpu>
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|
<wall>2.129077911376953e-3</wall>
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|
</partial>
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|
<partial label="atomic_wfc" calls="6">
|
|
<cpu>1.700999999999953e-3</cpu>
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|
<wall>2.109050750732422e-3</wall>
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|
</partial>
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|
<partial label="wfcinit:wfcr" calls="6">
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|
<cpu>4.166000000000003e-2</cpu>
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|
<wall>4.430031776428223e-2</wall>
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</partial>
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|
<partial label="wfcrot" calls="60">
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|
<cpu>3.854149999999996e-1</cpu>
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|
<wall>4.198844432830811e-1</wall>
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</partial>
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|
<partial label="rotwfck" calls="6">
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|
<cpu>4.161099999999996e-2</cpu>
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|
<wall>4.424238204956055e-2</wall>
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|
</partial>
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|
<partial label="rotwfck:hpsi" calls="6">
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|
<cpu>3.740699999999997e-2</cpu>
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|
<wall>3.936362266540527e-2</wall>
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|
</partial>
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|
<partial label="h_psi_bgrp" calls="219">
|
|
<cpu>1.060116000000000e0</cpu>
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|
<wall>1.154326438903809e0</wall>
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|
</partial>
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|
<partial label="h_psi" calls="219">
|
|
<cpu>1.059664999999999e0</cpu>
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|
<wall>1.153781175613403e0</wall>
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|
</partial>
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|
<partial label="h_psi:pot" calls="219">
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|
<cpu>1.046277000000000e0</cpu>
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|
<wall>1.135092496871948e0</wall>
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</partial>
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|
<partial label="vloc_psi" calls="219">
|
|
<cpu>9.488790000000007e-1</cpu>
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|
<wall>1.031881332397461e0</wall>
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|
</partial>
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|
<partial label="fftw" calls="4786">
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|
<cpu>8.990920000000052e-1</cpu>
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|
<wall>9.804205894470215e-1</wall>
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|
</partial>
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|
<partial label="h_psi:calbec" calls="219">
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|
<cpu>6.240099999999771e-2</cpu>
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|
<wall>6.641483306884766e-2</wall>
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|
</partial>
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|
<partial label="calbec" calls="327">
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|
<cpu>8.827100000000021e-2</cpu>
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|
<wall>9.317326545715332e-2</wall>
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|
</partial>
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|
<partial label="add_vuspsi" calls="219">
|
|
<cpu>3.332900000000238e-2</cpu>
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|
<wall>3.491306304931641e-2</wall>
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|
</partial>
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|
<partial label="rotwfck:hc" calls="6">
|
|
<cpu>2.518000000000020e-3</cpu>
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|
<wall>2.568244934082031e-3</wall>
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|
</partial>
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|
<partial label="s_psi_bgrp" calls="219">
|
|
<cpu>3.552099999999969e-2</cpu>
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|
<wall>4.482245445251465e-2</wall>
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|
</partial>
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|
<partial label="s_psi" calls="219">
|
|
<cpu>2.404799999999918e-2</cpu>
|
|
<wall>2.544426918029785e-2</wall>
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|
</partial>
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|
<partial label="rotwfck:diag" calls="6">
|
|
<cpu>1.071000000000155e-3</cpu>
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|
<wall>1.427173614501953e-3</wall>
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|
</partial>
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|
<partial label="cdiaghg" calls="126">
|
|
<cpu>2.072399999999952e-2</cpu>
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|
<wall>2.256417274475098e-2</wall>
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|
</partial>
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|
<partial label="rotwfck:evc" calls="6">
|
|
<cpu>5.730000000000457e-4</cpu>
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|
<wall>7.081031799316406e-4</wall>
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|
</partial>
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|
<partial label="electrons" calls="1">
|
|
<cpu>2.166405000000000e0</cpu>
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|
<wall>2.422221899032593e0</wall>
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|
</partial>
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|
<partial label="c_bands" calls="14">
|
|
<cpu>1.485068000000000e0</cpu>
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|
<wall>1.659713268280029e0</wall>
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|
</partial>
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|
<partial label="cegterg" calls="30">
|
|
<cpu>4.773440000000009e-1</cpu>
|
|
<wall>5.240726470947266e-1</wall>
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|
</partial>
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|
<partial label="cegterg:init" calls="30">
|
|
<cpu>9.928000000000381e-3</cpu>
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|
<wall>1.159739494323730e-2</wall>
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|
</partial>
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|
<partial label="cegterg:upda" calls="48">
|
|
<cpu>8.930000000000771e-3</cpu>
|
|
<wall>1.089286804199219e-2</wall>
|
|
</partial>
|
|
<partial label="g_psi" calls="48">
|
|
<cpu>1.990000000000158e-3</cpu>
|
|
<wall>2.079725265502930e-3</wall>
|
|
</partial>
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|
<partial label="cegterg:over" calls="48">
|
|
<cpu>2.406899999999945e-2</cpu>
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|
<wall>2.525544166564941e-2</wall>
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|
</partial>
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|
<partial label="cegterg:diag" calls="66">
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|
<cpu>1.354400000000133e-2</cpu>
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|
<wall>1.483988761901855e-2</wall>
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|
</partial>
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|
<partial label="cegterg:last" calls="47">
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|
<cpu>1.739899999999883e-2</cpu>
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|
<wall>1.873421669006348e-2</wall>
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</partial>
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|
<partial label="sum_band" calls="14">
|
|
<cpu>3.563609999999997e-1</cpu>
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|
<wall>3.879103660583496e-1</wall>
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</partial>
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|
<partial label="sum_band:wei" calls="14">
|
|
<cpu>2.016999999999047e-3</cpu>
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|
<wall>2.242803573608398e-3</wall>
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</partial>
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|
<partial label="sum_band:loo" calls="14">
|
|
<cpu>2.533989999999995e-1</cpu>
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|
<wall>2.731618881225586e-1</wall>
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</partial>
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|
<partial label="sum_band:buf" calls="84">
|
|
<cpu>6.267999999998164e-3</cpu>
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|
<wall>6.582736968994141e-3</wall>
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</partial>
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<partial label="sum_band:ini" calls="84">
|
|
<cpu>2.039300000000255e-2</cpu>
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|
<wall>2.169632911682129e-2</wall>
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</partial>
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<partial label="sum_band:cal" calls="84">
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|
<cpu>2.338699999999960e-2</cpu>
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|
<wall>2.437067031860352e-2</wall>
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</partial>
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<partial label="sum_band:bec" calls="84">
|
|
<cpu>1.255999999998814e-3</cpu>
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<wall>1.351356506347656e-3</wall>
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</partial>
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<partial label="ffts" calls="14">
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|
<cpu>5.419000000000285e-3</cpu>
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|
<wall>5.596160888671875e-3</wall>
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</partial>
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<partial label="addusdens" calls="14">
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|
<cpu>5.750899999999959e-2</cpu>
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|
<wall>6.674766540527344e-2</wall>
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</partial>
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<partial label="addusd:skk" calls="14">
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|
<cpu>5.149999999999544e-3</cpu>
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|
<wall>5.297899246215820e-3</wall>
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</partial>
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<partial label="addusd:dgemm" calls="14">
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|
<cpu>1.558499999999974e-2</cpu>
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<wall>1.944088935852051e-2</wall>
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</partial>
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<partial label="addusd:qvan2" calls="14">
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<cpu>2.033299999999949e-2</cpu>
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<wall>2.176070213317871e-2</wall>
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</partial>
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<partial label="sum_band:sym" calls="14">
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<cpu>3.550399999999954e-2</cpu>
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<wall>3.743743896484375e-2</wall>
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</partial>
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<partial label="mix_rho" calls="14">
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|
<cpu>5.502300000000027e-2</cpu>
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<wall>6.087303161621094e-2</wall>
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</partial>
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<partial label="rotxpsik" calls="54">
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<cpu>3.436059999999990e-1</cpu>
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<wall>3.752505779266357e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hps" calls="54">
|
|
<cpu>2.767430000000015e-1</cpu>
|
|
<wall>2.989952564239502e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sps" calls="54">
|
|
<cpu>9.928000000000381e-3</cpu>
|
|
<wall>1.098394393920898e-2</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hc" calls="54">
|
|
<cpu>9.734999999999161e-3</cpu>
|
|
<wall>1.131701469421387e-2</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sc" calls="54">
|
|
<cpu>6.118000000000290e-3</cpu>
|
|
<wall>6.802082061767578e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:dia" calls="54">
|
|
<cpu>6.447999999999787e-3</cpu>
|
|
<wall>6.796836853027344e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:evc" calls="54">
|
|
<cpu>3.351900000000052e-2</cpu>
|
|
<wall>3.660058975219727e-2</wall>
|
|
</partial>
|
|
<partial label="crmmdiagg" calls="54">
|
|
<cpu>5.491459999999977e-1</cpu>
|
|
<wall>6.238765716552734e-1</wall>
|
|
</partial>
|
|
<partial label="ions" calls="1">
|
|
<cpu>6.018400000000002e-2</cpu>
|
|
<wall>6.288695335388184e-2</wall>
|
|
</partial>
|
|
<partial label="forces" calls="1">
|
|
<cpu>6.016999999999983e-2</cpu>
|
|
<wall>6.286501884460449e-2</wall>
|
|
</partial>
|
|
<partial label="frc_us" calls="1">
|
|
<cpu>1.014200000000010e-2</cpu>
|
|
<wall>1.077985763549805e-2</wall>
|
|
</partial>
|
|
<partial label="frc_lc" calls="1">
|
|
<cpu>1.179000000000041e-3</cpu>
|
|
<wall>1.643180847167969e-3</wall>
|
|
</partial>
|
|
<partial label="frc_cc" calls="1">
|
|
<cpu>3.094800000000042e-2</cpu>
|
|
<wall>3.177094459533691e-2</wall>
|
|
</partial>
|
|
<partial label="frc_scc" calls="1">
|
|
<cpu>1.671700000000031e-2</cpu>
|
|
<wall>1.736187934875488e-2</wall>
|
|
</partial>
|
|
</timing_info>
|
|
<closed DATE=" 1 Dec 2021" TIME="11:18:50"></closed>
|
|
</qes:espresso>
|