mirror of https://gitlab.com/QEF/q-e.git
790 lines
33 KiB
XML
790 lines
33 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="11:18:56">This run was terminated on: 11:18:56 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_bc2</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>bc2</bc>
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<nfit>4</nfit>
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<w>0.000000000000000e0</w>
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<efield>0.000000000000000e0</efield>
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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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</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>8</n_scf_steps>
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<scf_error>9.877901493868498e-8</scf_error>
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</scf_conv>
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</convergence_info>
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<algorithmic_info>
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<real_space_q>false</real_space_q>
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<real_space_beta>false</real_space_beta>
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<uspp>true</uspp>
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<paw>false</paw>
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</algorithmic_info>
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<atomic_species ntyp="1" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/">
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<species name="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>
|
|
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
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|
<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
|
|
<b3>0.000000000000000e0 0.000000000000000e0 4.772417716339431e-1</b3>
|
|
</reciprocal_lattice>
|
|
</basis_set>
|
|
<dft>
|
|
<functional>PBE</functional>
|
|
</dft>
|
|
<boundary_conditions>
|
|
<assume_isolated>esm</assume_isolated>
|
|
</boundary_conditions>
|
|
<magnetization>
|
|
<lsda>false</lsda>
|
|
<noncolin>false</noncolin>
|
|
<spinorbit>false</spinorbit>
|
|
<total>0.000000000000000e0</total>
|
|
<absolute>0.000000000000000e0</absolute>
|
|
</magnetization>
|
|
<total_energy>
|
|
<etot>-2.475836157561637e1</etot>
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|
<eband>-3.254797348201275e0</eband>
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|
<ehart>3.652818287730639e1</ehart>
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|
<vtxc>-3.814436956777284e0</vtxc>
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|
<etxc>-1.961034653554031e1</etxc>
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|
<ewald>3.082096572512818e1</ewald>
|
|
<demet>-1.126121082277230e-4</demet>
|
|
</total_energy>
|
|
<band_structure>
|
|
<lsda>false</lsda>
|
|
<noncolin>false</noncolin>
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|
<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>-1.561940351588492e-1</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>
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|
<nks>6</nks>
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|
<occupations_kind>smearing</occupations_kind>
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|
<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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-4.171393177581108e-1 -2.857435387103164e-1 -2.857426592101367e-1 -2.229540413705100e-1 -2.229537731604190e-1
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-1.952034731810173e-1 -1.576415560367955e-1 -1.255594363921538e-1 -7.804239322297151e-2 -7.630310735721525e-2
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</eigenvalues>
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000002979687e0 1.000000002980149e0
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1.000730053628672e0 5.812467506518627e-1 -6.956464825018988e-3 -2.302517812828482e-12 -6.948286963783247e-13
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</occupations>
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<ks_energies>
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<npw>4011</npw>
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000269762805e0 1.000289325286311e0
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1.007529908776906e0 9.202797121318634e-1 1.753958432251733e-2 -7.171425359554209e-5 -1.357107332304025e-15
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<npw>4016</npw>
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000008121e0 1.000292822549730e0
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1.035124231463354e0 1.003998478121284e0 -2.085249834811342e-3 -2.657787135623027e-7 -8.324958749369815e-22
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000076e0 1.030353513109322e0
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5.478765016525442e-1 5.478499073833190e-1 -3.688996614008184e-5 -1.925731627742238e-6 -1.925103958042520e-6
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 7.276854837439402e-1
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<ks_energies>
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<npw>4005</npw>
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-1.175240557270874e-1 -1.175232977057052e-1 -9.203536578040186e-2 -7.764735474857649e-2 -7.529185856928134e-2
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -6.416931628618658e-3
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|
</occupations>
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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">
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|
<cpu>2.229706000000000e0</cpu>
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<wall>2.422404050827026e0</wall>
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</total>
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<partial label="init_run" calls="1">
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|
<cpu>4.997250000000000e-1</cpu>
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<wall>5.326981544494629e-1</wall>
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</partial>
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<partial label="hinit0" calls="1">
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|
<cpu>3.404080000000000e-1</cpu>
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<wall>3.515059947967529e-1</wall>
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</partial>
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<partial label="init_vloc" calls="1">
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|
<cpu>1.429799999999998e-2</cpu>
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|
<wall>1.450991630554199e-2</wall>
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</partial>
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<partial label="init_us_1" calls="1">
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|
<cpu>1.496900000000001e-2</cpu>
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|
<wall>1.560306549072266e-2</wall>
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</partial>
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<partial label="fft" calls="111">
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|
<cpu>2.045430000000024e-1</cpu>
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|
<wall>2.153887748718262e-1</wall>
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</partial>
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<partial label="fft_scatter" calls="3900">
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|
<cpu>4.031169999999951e-1</cpu>
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|
<wall>4.272623062133789e-1</wall>
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|
</partial>
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|
<partial label="potinit" calls="1">
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|
<cpu>3.461600000000003e-2</cpu>
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|
<wall>4.075598716735840e-2</wall>
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|
</partial>
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|
<partial label="v_of_rho" calls="9">
|
|
<cpu>1.458680000000001e-1</cpu>
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|
<wall>1.602690219879150e-1</wall>
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|
</partial>
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|
<partial label="v_xc" calls="10">
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|
<cpu>1.289479999999998e-1</cpu>
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|
<wall>1.423628330230713e-1</wall>
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|
</partial>
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|
<partial label="v_h" calls="9">
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|
<cpu>2.459000000000033e-2</cpu>
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|
<wall>2.595925331115723e-2</wall>
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|
</partial>
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|
<partial label="newd" calls="9">
|
|
<cpu>4.455799999999988e-2</cpu>
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|
<wall>4.857134819030762e-2</wall>
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|
</partial>
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|
<partial label="wfcinit" calls="1">
|
|
<cpu>7.671000000000006e-2</cpu>
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|
<wall>8.636498451232910e-2</wall>
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|
</partial>
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|
<partial label="init_us_2" calls="120">
|
|
<cpu>2.732899999999949e-2</cpu>
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|
<wall>2.886390686035156e-2</wall>
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</partial>
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<partial label="init_us_2:cp" calls="120">
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|
<cpu>2.693399999999757e-2</cpu>
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|
<wall>2.845954895019531e-2</wall>
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</partial>
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|
<partial label="wfcinit:atom" calls="6">
|
|
<cpu>2.008000000000121e-3</cpu>
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|
<wall>2.614974975585938e-3</wall>
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|
</partial>
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|
<partial label="atomic_wfc" calls="6">
|
|
<cpu>1.994999999999747e-3</cpu>
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|
<wall>2.599000930786133e-3</wall>
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</partial>
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<partial label="wfcinit:wfcr" calls="6">
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|
<cpu>6.816200000000006e-2</cpu>
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|
<wall>7.607293128967285e-2</wall>
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</partial>
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<partial label="wfcrot" calls="36">
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|
<cpu>2.502340000000003e-1</cpu>
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|
<wall>2.723889350891113e-1</wall>
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</partial>
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<partial label="rotwfck" calls="6">
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|
<cpu>6.809199999999982e-2</cpu>
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|
<wall>7.599401473999023e-2</wall>
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</partial>
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|
<partial label="rotwfck:hpsi" calls="6">
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|
<cpu>6.016899999999992e-2</cpu>
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|
<wall>6.739544868469238e-2</wall>
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|
</partial>
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|
<partial label="h_psi_bgrp" calls="209">
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|
<cpu>8.946810000000017e-1</cpu>
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|
<wall>9.559364318847656e-1</wall>
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|
</partial>
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|
<partial label="h_psi" calls="209">
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|
<cpu>8.942359999999990e-1</cpu>
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|
<wall>9.553837776184082e-1</wall>
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|
</partial>
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|
<partial label="h_psi:pot" calls="209">
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|
<cpu>8.832629999999986e-1</cpu>
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|
<wall>9.417073726654053e-1</wall>
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|
</partial>
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|
<partial label="vloc_psi" calls="209">
|
|
<cpu>7.962370000000010e-1</cpu>
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|
<wall>8.497085571289063e-1</wall>
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|
</partial>
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<partial label="fftw" calls="3780">
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|
<cpu>7.339020000000112e-1</cpu>
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|
<wall>7.833738327026367e-1</wall>
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|
</partial>
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|
<partial label="h_psi:calbec" calls="209">
|
|
<cpu>5.407299999999982e-2</cpu>
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|
<wall>5.734300613403320e-2</wall>
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|
</partial>
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|
<partial label="calbec" calls="287">
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|
<cpu>7.209199999999916e-2</cpu>
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|
<wall>7.597184181213379e-2</wall>
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|
</partial>
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|
<partial label="add_vuspsi" calls="209">
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|
<cpu>3.141099999999941e-2</cpu>
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|
<wall>3.272938728332520e-2</wall>
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|
</partial>
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<partial label="rotwfck:hc" calls="6">
|
|
<cpu>4.957999999999907e-3</cpu>
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|
<wall>5.205392837524414e-3</wall>
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|
</partial>
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|
<partial label="s_psi_bgrp" calls="209">
|
|
<cpu>3.054799999999869e-2</cpu>
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|
<wall>3.314399719238281e-2</wall>
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|
</partial>
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|
<partial label="s_psi" calls="209">
|
|
<cpu>2.148499999999798e-2</cpu>
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|
<wall>2.232861518859863e-2</wall>
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|
</partial>
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|
<partial label="rotwfck:diag" calls="6">
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|
<cpu>1.605000000000079e-3</cpu>
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|
<wall>1.802921295166016e-3</wall>
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|
</partial>
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|
<partial label="cdiaghg" calls="114">
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|
<cpu>1.879000000000097e-2</cpu>
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|
<wall>2.004504203796387e-2</wall>
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|
</partial>
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|
<partial label="rotwfck:evc" calls="6">
|
|
<cpu>1.274000000000108e-3</cpu>
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|
<wall>1.497268676757813e-3</wall>
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|
</partial>
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|
<partial label="electrons" calls="1">
|
|
<cpu>1.625694000000000e0</cpu>
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|
<wall>1.765125036239624e0</wall>
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|
</partial>
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|
<partial label="c_bands" calls="9">
|
|
<cpu>1.185716000000000e0</cpu>
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|
<wall>1.283957004547119e0</wall>
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|
</partial>
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|
<partial label="cegterg" calls="24">
|
|
<cpu>5.018570000000002e-1</cpu>
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|
<wall>5.418939590454102e-1</wall>
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|
</partial>
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|
<partial label="cegterg:init" calls="24">
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|
<cpu>9.433999999999276e-3</cpu>
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|
<wall>1.017832756042480e-2</wall>
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|
</partial>
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|
<partial label="cegterg:upda" calls="66">
|
|
<cpu>1.039900000000138e-2</cpu>
|
|
<wall>1.134562492370605e-2</wall>
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|
</partial>
|
|
<partial label="g_psi" calls="66">
|
|
<cpu>2.280999999998867e-3</cpu>
|
|
<wall>2.416610717773438e-3</wall>
|
|
</partial>
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|
<partial label="cegterg:over" calls="66">
|
|
<cpu>2.791599999999961e-2</cpu>
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|
<wall>2.932643890380859e-2</wall>
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|
</partial>
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|
<partial label="cegterg:diag" calls="78">
|
|
<cpu>1.441900000000040e-2</cpu>
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|
<wall>1.543712615966797e-2</wall>
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|
</partial>
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|
<partial label="cegterg:last" calls="58">
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|
<cpu>2.076899999999893e-2</cpu>
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|
<wall>2.201962471008301e-2</wall>
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|
</partial>
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|
<partial label="sum_band" calls="9">
|
|
<cpu>2.312410000000003e-1</cpu>
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|
<wall>2.483408451080322e-1</wall>
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</partial>
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|
<partial label="sum_band:wei" calls="9">
|
|
<cpu>1.265000000000072e-3</cpu>
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|
<wall>1.372814178466797e-3</wall>
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</partial>
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<partial label="sum_band:loo" calls="9">
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|
<cpu>1.790010000000000e-1</cpu>
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|
<wall>1.883051395416260e-1</wall>
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</partial>
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<partial label="sum_band:buf" calls="54">
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|
<cpu>4.076000000000413e-3</cpu>
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<wall>4.230022430419922e-3</wall>
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</partial>
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<partial label="sum_band:ini" calls="54">
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|
<cpu>1.238300000000070e-2</cpu>
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<wall>1.300573348999023e-2</wall>
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</partial>
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<partial label="sum_band:cal" calls="54">
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|
<cpu>1.590399999999947e-2</cpu>
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<wall>1.637983322143555e-2</wall>
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</partial>
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<partial label="sum_band:bec" calls="54">
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|
<cpu>8.379999999998944e-4</cpu>
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<wall>9.198188781738281e-4</wall>
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</partial>
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<partial label="ffts" calls="9">
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|
<cpu>3.087999999999980e-3</cpu>
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|
<wall>3.214120864868164e-3</wall>
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</partial>
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<partial label="addusdens" calls="9">
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|
<cpu>2.899800000000052e-2</cpu>
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|
<wall>3.552269935607910e-2</wall>
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</partial>
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<partial label="addusd:skk" calls="9">
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|
<cpu>2.436000000000327e-3</cpu>
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|
<wall>2.602815628051758e-3</wall>
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</partial>
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<partial label="addusd:dgemm" calls="9">
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|
<cpu>6.777999999999729e-3</cpu>
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<wall>9.938001632690430e-3</wall>
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</partial>
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<partial label="addusd:qvan2" calls="9">
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|
<cpu>9.379999999999722e-3</cpu>
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<wall>9.711980819702148e-3</wall>
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</partial>
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<partial label="sum_band:sym" calls="9">
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<cpu>1.740499999999923e-2</cpu>
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<wall>1.824855804443359e-2</wall>
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|
|
<partial label="mix_rho" calls="9">
|
|
<cpu>2.623200000000070e-2</cpu>
|
|
<wall>3.114843368530273e-2</wall>
|
|
</partial>
|
|
<partial label="rotxpsik" calls="30">
|
|
<cpu>1.820069999999996e-1</cpu>
|
|
<wall>1.962139606475830e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hps" calls="30">
|
|
<cpu>1.529969999999992e-1</cpu>
|
|
<wall>1.635601520538330e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sps" calls="30">
|
|
<cpu>4.582999999999338e-3</cpu>
|
|
<wall>4.761219024658203e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hc" calls="30">
|
|
<cpu>4.258999999999791e-3</cpu>
|
|
<wall>4.488229751586914e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sc" calls="30">
|
|
<cpu>2.476999999999396e-3</cpu>
|
|
<wall>2.506971359252930e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:dia" calls="30">
|
|
<cpu>3.052000000000721e-3</cpu>
|
|
<wall>3.153324127197266e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:evc" calls="30">
|
|
<cpu>1.402099999999962e-2</cpu>
|
|
<wall>1.423978805541992e-2</wall>
|
|
</partial>
|
|
<partial label="crmmdiagg" calls="30">
|
|
<cpu>4.299299999999984e-1</cpu>
|
|
<wall>4.625465869903564e-1</wall>
|
|
</partial>
|
|
<partial label="ions" calls="1">
|
|
<cpu>7.686099999999962e-2</cpu>
|
|
<wall>8.203601837158203e-2</wall>
|
|
</partial>
|
|
<partial label="forces" calls="1">
|
|
<cpu>7.685100000000000e-2</cpu>
|
|
<wall>8.201694488525391e-2</wall>
|
|
</partial>
|
|
<partial label="frc_us" calls="1">
|
|
<cpu>1.284500000000000e-2</cpu>
|
|
<wall>1.656794548034668e-2</wall>
|
|
</partial>
|
|
<partial label="frc_lc" calls="1">
|
|
<cpu>1.821599999999979e-2</cpu>
|
|
<wall>1.847195625305176e-2</wall>
|
|
</partial>
|
|
<partial label="frc_cc" calls="1">
|
|
<cpu>2.354799999999990e-2</cpu>
|
|
<wall>2.415990829467773e-2</wall>
|
|
</partial>
|
|
<partial label="frc_scc" calls="1">
|
|
<cpu>2.125700000000030e-2</cpu>
|
|
<wall>2.167701721191406e-2</wall>
|
|
</partial>
|
|
</timing_info>
|
|
<closed DATE=" 1 Dec 2021" TIME="11:18:56"></closed>
|
|
</qes:espresso>
|