mirror of https://gitlab.com/QEF/q-e.git
758 lines
31 KiB
XML
758 lines
31 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="11:18:59">This run was terminated on: 11:18:59 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_efield</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>1.921485112560060e-3</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>9</n_scf_steps>
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<scf_error>1.177012900039168e-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>8</nsym>
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<nrot>16</nrot>
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<space_group>0</space_group>
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<symmetry>
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<info name="identity">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="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=" 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="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="inversion">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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</symmetry>
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<symmetry>
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<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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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]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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</symmetry>
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<symmetry>
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<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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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>
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</basis_set>
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<dft>
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<functional>PBE</functional>
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</dft>
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<boundary_conditions>
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<assume_isolated>esm</assume_isolated>
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</boundary_conditions>
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<magnetization>
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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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<total>0.000000000000000e0</total>
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<absolute>0.000000000000000e0</absolute>
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</magnetization>
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<total_energy>
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<etot>-2.475840494425562e1</etot>
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<eband>-3.124492019882013e0</eband>
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<ehart>3.652847485707655e1</ehart>
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<vtxc>-3.814507154271790e0</vtxc>
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<etxc>-1.961040302758979e1</etxc>
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<ewald>3.069024684999428e1</ewald>
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<demet>-1.129471211535268e-4</demet>
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</total_energy>
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<band_structure>
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<lsda>false</lsda>
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<noncolin>false</noncolin>
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<spinorbit>false</spinorbit>
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<nbnd>10</nbnd>
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<nelec>1.200000000000000e1</nelec>
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<num_of_atomic_wfc>16</num_of_atomic_wfc>
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|
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0.000000000000000e0 0.000000000000000e0 1.094686073500732e-6
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0.000000000000000e0 0.000000000000000e0 1.048959215179544e-6
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0.000000000000000e0 0.000000000000000e0 1.048959215179544e-6
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0.000000000000000e0 0.000000000000000e0 1.052598125884426e-6
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</partial>
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</partial>
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</partial>
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</partial>
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<wall>4.809617996215820e-2</wall>
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</partial>
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<wall>4.333591461181641e-2</wall>
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</partial>
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<wall>9.296824932098389e-1</wall>
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</partial>
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<partial label="h_psi" calls="214">
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<cpu>8.829089999999971e-1</cpu>
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<wall>9.291851520538330e-1</wall>
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</partial>
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<partial label="h_psi:pot" calls="214">
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<cpu>8.722739999999995e-1</cpu>
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<wall>9.154615402221680e-1</wall>
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</partial>
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<partial label="vloc_psi" calls="214">
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<cpu>7.814679999999989e-1</cpu>
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<wall>8.208453655242920e-1</wall>
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</partial>
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<cpu>7.451779999999966e-1</cpu>
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<wall>7.900266647338867e-1</wall>
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</partial>
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<cpu>5.816000000000088e-2</cpu>
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<wall>6.025505065917969e-2</wall>
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</partial>
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</partial>
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<wall>3.330779075622559e-2</wall>
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</partial>
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<cpu>2.150900000000044e-2</cpu>
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<wall>2.249479293823242e-2</wall>
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</partial>
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<cpu>1.788899999999893e-2</cpu>
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</partial>
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<cpu>7.580000000000364e-4</cpu>
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<wall>8.447170257568359e-4</wall>
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</partial>
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<partial label="electrons" calls="1">
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<cpu>1.678399000000000e0</cpu>
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<partial label="c_bands" calls="10">
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<cpu>4.383479999999997e-1</cpu>
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</partial>
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<cpu>8.006000000000180e-3</cpu>
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<wall>8.260250091552734e-3</wall>
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</partial>
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<wall>1.116514205932617e-2</wall>
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</partial>
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<cpu>2.476999999999174e-3</cpu>
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<wall>2.677202224731445e-3</wall>
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</partial>
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<cpu>2.058900000000019e-2</cpu>
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</partial>
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<partial label="sum_band" calls="10">
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<cpu>2.654129999999997e-1</cpu>
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<wall>3.000590801239014e-1</wall>
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</partial>
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|
<cpu>4.212470000000001e-1</cpu>
|
|
<wall>4.596574306488037e-1</wall>
|
|
</partial>
|
|
<partial label="ions" calls="1">
|
|
<cpu>9.777699999999978e-2</cpu>
|
|
<wall>1.087179183959961e-1</wall>
|
|
</partial>
|
|
<partial label="forces" calls="1">
|
|
<cpu>9.776399999999974e-2</cpu>
|
|
<wall>1.086988449096680e-1</wall>
|
|
</partial>
|
|
<partial label="frc_us" calls="1">
|
|
<cpu>2.293699999999976e-2</cpu>
|
|
<wall>2.696895599365234e-2</wall>
|
|
</partial>
|
|
<partial label="frc_lc" calls="1">
|
|
<cpu>1.641499999999985e-2</cpu>
|
|
<wall>1.726603507995605e-2</wall>
|
|
</partial>
|
|
<partial label="frc_cc" calls="1">
|
|
<cpu>3.637300000000021e-2</cpu>
|
|
<wall>4.083108901977539e-2</wall>
|
|
</partial>
|
|
<partial label="frc_scc" calls="1">
|
|
<cpu>2.106800000000009e-2</cpu>
|
|
<wall>2.256011962890625e-2</wall>
|
|
</partial>
|
|
</timing_info>
|
|
<closed DATE=" 1 Dec 2021" TIME="11:18:59"></closed>
|
|
</qes:espresso>
|