mirror of https://gitlab.com/QEF/q-e.git
788 lines
33 KiB
XML
788 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="11:18:53">This run was terminated on: 11:18:53 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_bc1</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>bc1</bc>
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<nfit>4</nfit>
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<debug>false</debug>
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<debug_gpmax>0</debug_gpmax>
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</esm>
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</boundary_conditions>
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</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>11</n_scf_steps>
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<scf_error>2.269041372866620e-7</scf_error>
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</scf_conv>
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</convergence_info>
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<algorithmic_info>
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<real_space_q>false</real_space_q>
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<real_space_beta>false</real_space_beta>
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<uspp>true</uspp>
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<paw>false</paw>
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</algorithmic_info>
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<atomic_species ntyp="1" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/">
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<species name="Al">
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<mass>2.698153800000000e1</mass>
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<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
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</species>
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</atomic_species>
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<atomic_structure nat="4" alat="1.082227268674e1">
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<atomic_positions>
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<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
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<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
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<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
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<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
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</atomic_positions>
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<cell>
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<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
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<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
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<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
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</cell>
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</atomic_structure>
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<symmetries>
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<nsym>16</nsym>
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<nrot>16</nrot>
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<space_group>0</space_group>
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<symmetry>
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<info name="identity">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="4" size="4">
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1 2 3 4
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</equivalent_atoms>
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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="4" size="4">
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1 2 3 4
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</equivalent_atoms>
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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [0,1,0]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="4" size="4">
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1 2 3 4
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</equivalent_atoms>
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</symmetry>
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<symmetry>
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<info name="180 deg rotation - cart. axis [1,0,0]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="4" size="4">
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1 2 3 4
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</equivalent_atoms>
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</symmetry>
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<symmetry>
|
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<info name="180 deg rotation - cart. axis [1,1,0]">crystal_symmetry</info>
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<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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</rotation>
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<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
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<equivalent_atoms nat="4" size="4">
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1 3 2 4
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</equivalent_atoms>
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</symmetry>
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<symmetry>
|
|
<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>
|
|
<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
|
|
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>
|
|
<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
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
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>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 2 3 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 2 3 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 2 3 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 3 2 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
|
|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 3 2 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
|
|
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 3 2 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
<symmetry>
|
|
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
|
|
<rotation rank="2" dims="3 3" order="F">
|
|
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
|
|
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
|
|
</rotation>
|
|
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
|
|
<equivalent_atoms nat="4" size="4">
|
|
1 3 2 4
|
|
</equivalent_atoms>
|
|
</symmetry>
|
|
</symmetries>
|
|
<basis_set>
|
|
<gamma_only>false</gamma_only>
|
|
<ecutwfc>1.000000000000000e1</ecutwfc>
|
|
<ecutrho>4.000000000000000e1</ecutrho>
|
|
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
|
|
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
|
|
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
|
|
<ngm>32157</ngm>
|
|
<ngms>32157</ngms>
|
|
<npwx>4019</npwx>
|
|
<reciprocal_lattice>
|
|
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
|
|
<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>
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|
<spinorbit>false</spinorbit>
|
|
<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>-2.475836150407391e1</etot>
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|
<eband>-3.252947032058767e0</eband>
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|
<ehart>-7.267588746929626e0</ehart>
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|
<vtxc>-3.814330505784228e0</vtxc>
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|
<etxc>-1.961025924394377e1</etxc>
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|
<ewald>-1.297412671014460e1</ewald>
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|
<demet>-1.122090939488526e-4</demet>
|
|
</total_energy>
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|
<band_structure>
|
|
<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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|
<wf_collected>true</wf_collected>
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|
<fermi_energy>-1.560444769181281e-1</fermi_energy>
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|
<starting_k_points>
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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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|
</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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<npw>3999</npw>
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000002992051e0 1.000000002992874e0
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1.000726619432888e0 5.807633157840387e-1 -6.942666516562825e-3 -2.289658568138138e-12 -7.012441358580297e-13
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000270756188e0 1.000290163301959e0
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1.007505305493250e0 9.200432838992734e-1 1.738364328276830e-2 -7.209483431271966e-5 -1.370764909461207e-15
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000008166e0 1.000293575271513e0
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1.035116252023675e0 1.004199076211169e0 -1.880772659584598e-3 -2.647007605800150e-7 -8.422922059729366e-22
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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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</output>
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|
<status>0</status>
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<timing_info>
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<total label="PWSCF">
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<wall>2.731662034988403e0</wall>
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<wall>3.578951358795166e-1</wall>
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</partial>
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<wall>1.246905326843262e-2</wall>
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</partial>
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<partial label="init_us_1" calls="1">
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<cpu>1.057700000000000e-2</cpu>
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<wall>1.145076751708984e-2</wall>
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</partial>
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<partial label="fft" calls="144">
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<wall>2.242383956909180e-1</wall>
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</partial>
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<cpu>4.548530000000044e-1</cpu>
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<wall>4.779572486877441e-1</wall>
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</partial>
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<partial label="potinit" calls="1">
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<wall>3.613281250000000e-2</wall>
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</partial>
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<partial label="v_of_rho" calls="12">
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<cpu>1.804389999999998e-1</cpu>
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<wall>1.957802772521973e-1</wall>
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</partial>
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<partial label="v_xc" calls="13">
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|
<cpu>1.629930000000002e-1</cpu>
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<wall>1.773242950439453e-1</wall>
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</partial>
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<partial label="v_h" calls="12">
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|
<cpu>2.868799999999849e-2</cpu>
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<wall>3.029608726501465e-2</wall>
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</partial>
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<partial label="newd" calls="12">
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|
<cpu>5.709999999999971e-2</cpu>
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|
<wall>6.420302391052246e-2</wall>
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</partial>
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<partial label="wfcinit" calls="1">
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|
<cpu>6.129200000000001e-2</cpu>
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|
<wall>6.625390052795410e-2</wall>
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</partial>
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|
<cpu>3.505400000000192e-2</cpu>
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<wall>3.776836395263672e-2</wall>
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</partial>
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<partial label="init_us_2:cp" calls="156">
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<cpu>3.459700000000021e-2</cpu>
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<wall>3.728747367858887e-2</wall>
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</partial>
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<partial label="wfcinit:atom" calls="6">
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<cpu>2.179000000000042e-3</cpu>
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<wall>2.814054489135742e-3</wall>
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</partial>
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<partial label="atomic_wfc" calls="6">
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|
<cpu>2.159999999999940e-3</cpu>
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<wall>2.794981002807617e-3</wall>
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</partial>
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<partial label="wfcinit:wfcr" calls="6">
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<cpu>5.257699999999998e-2</cpu>
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<wall>5.545282363891602e-2</wall>
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</partial>
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<partial label="wfcrot" calls="48">
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<cpu>3.019649999999969e-1</cpu>
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<wall>3.167364597320557e-1</wall>
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</partial>
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<partial label="rotwfck" calls="6">
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<cpu>5.251799999999996e-2</cpu>
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<wall>5.537843704223633e-2</wall>
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</partial>
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<partial label="rotwfck:hpsi" calls="6">
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<cpu>4.635000000000023e-2</cpu>
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|
<wall>4.865074157714844e-2</wall>
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</partial>
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|
<cpu>1.005044000000001e0</cpu>
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<wall>1.054441213607788e0</wall>
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</partial>
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<partial label="h_psi" calls="240">
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<cpu>1.004556000000001e0</cpu>
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<wall>1.053868532180786e0</wall>
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</partial>
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<partial label="h_psi:pot" calls="240">
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<cpu>9.908700000000024e-1</cpu>
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<wall>1.037951946258545e0</wall>
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</partial>
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<partial label="vloc_psi" calls="240">
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|
<cpu>8.918039999999987e-1</cpu>
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<wall>9.343116283416748e-1</wall>
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</partial>
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<partial label="fftw" calls="4640">
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<cpu>8.390599999999973e-1</cpu>
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<wall>8.797473907470703e-1</wall>
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</partial>
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<partial label="h_psi:calbec" calls="240">
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|
<cpu>6.252800000000391e-2</cpu>
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<wall>6.576228141784668e-2</wall>
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</partial>
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|
<cpu>8.331499999999759e-2</cpu>
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<wall>8.726525306701660e-2</wall>
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</partial>
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<partial label="add_vuspsi" calls="240">
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|
<cpu>3.493400000000335e-2</cpu>
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|
<wall>3.594565391540527e-2</wall>
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</partial>
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<cpu>3.853000000000106e-3</cpu>
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<wall>4.134416580200195e-3</wall>
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</partial>
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<partial label="s_psi_bgrp" calls="240">
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<cpu>3.480200000000089e-2</cpu>
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|
<wall>3.832459449768066e-2</wall>
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</partial>
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<partial label="s_psi" calls="240">
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|
<cpu>2.413199999999982e-2</cpu>
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|
<wall>2.470588684082031e-2</wall>
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</partial>
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<partial label="rotwfck:diag" calls="6">
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<cpu>1.381999999999994e-3</cpu>
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<wall>1.543760299682617e-3</wall>
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</partial>
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<partial label="cdiaghg" calls="142">
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<cpu>2.346400000000504e-2</cpu>
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<wall>2.447772026062012e-2</wall>
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</partial>
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<partial label="rotwfck:evc" calls="6">
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|
<cpu>8.579999999999144e-4</cpu>
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<wall>9.639263153076172e-4</wall>
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</partial>
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<partial label="electrons" calls="1">
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|
<cpu>1.944415000000000e0</cpu>
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<wall>2.093415975570679e0</wall>
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</partial>
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<partial label="c_bands" calls="12">
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|
<cpu>1.375331999999999e0</cpu>
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|
<wall>1.471457004547119e0</wall>
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</partial>
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<partial label="cegterg" calls="30">
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|
<cpu>5.660840000000005e-1</cpu>
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|
<wall>6.018528938293457e-1</wall>
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</partial>
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<partial label="cegterg:init" calls="30">
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|
<cpu>9.825000000000195e-3</cpu>
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<wall>1.005244255065918e-2</wall>
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</partial>
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<partial label="cegterg:upda" calls="76">
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|
<cpu>1.233700000000004e-2</cpu>
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|
<wall>1.340651512145996e-2</wall>
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</partial>
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<partial label="g_psi" calls="76">
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|
<cpu>2.687000000000328e-3</cpu>
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|
<wall>2.987384796142578e-3</wall>
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</partial>
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<partial label="cegterg:over" calls="76">
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|
<cpu>3.052900000000136e-2</cpu>
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|
<wall>3.229188919067383e-2</wall>
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</partial>
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<partial label="cegterg:diag" calls="94">
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|
<cpu>1.840700000000162e-2</cpu>
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<wall>1.911950111389160e-2</wall>
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</partial>
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<partial label="cegterg:last" calls="66">
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|
<cpu>2.514800000000150e-2</cpu>
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<wall>2.622461318969727e-2</wall>
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</partial>
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<partial label="sum_band" calls="12">
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|
<cpu>2.875039999999993e-1</cpu>
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<wall>3.110067844390869e-1</wall>
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</partial>
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<partial label="sum_band:wei" calls="12">
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<cpu>1.970999999999723e-3</cpu>
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<wall>2.197504043579102e-3</wall>
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</partial>
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<partial label="sum_band:loo" calls="12">
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<cpu>2.167550000000000e-1</cpu>
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<wall>2.280659675598145e-1</wall>
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</partial>
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<partial label="sum_band:buf" calls="72">
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<cpu>5.503999999999287e-3</cpu>
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<wall>5.687952041625977e-3</wall>
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</partial>
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<cpu>1.664199999999827e-2</cpu>
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<wall>1.818156242370605e-2</wall>
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</partial>
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<partial label="sum_band:cal" calls="72">
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<cpu>2.003499999999869e-2</cpu>
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<wall>2.088737487792969e-2</wall>
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</partial>
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<partial label="sum_band:bec" calls="72">
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<cpu>1.066000000001122e-3</cpu>
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<wall>1.093864440917969e-3</wall>
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<partial label="ffts" calls="12">
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<cpu>5.037999999999876e-3</cpu>
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<wall>5.484819412231445e-3</wall>
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</partial>
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<partial label="addusdens" calls="12">
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<cpu>4.043799999999953e-2</cpu>
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<wall>4.932308197021484e-2</wall>
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</partial>
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<partial label="addusd:skk" calls="12">
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<cpu>3.524999999999778e-3</cpu>
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<wall>4.461526870727539e-3</wall>
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</partial>
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<partial label="addusd:dgemm" calls="12">
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<cpu>9.377000000000191e-3</cpu>
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</partial>
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<partial label="addusd:qvan2" calls="12">
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<cpu>1.296899999999956e-2</cpu>
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<cpu>2.092500000000008e-2</cpu>
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<partial label="mix_rho" calls="12">
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<cpu>4.854699999999967e-2</cpu>
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</partial>
|
|
<partial label="rotxpsik" calls="42">
|
|
<cpu>2.492899999999998e-1</cpu>
|
|
<wall>2.611689567565918e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hps" calls="42">
|
|
<cpu>2.072380000000020e-1</cpu>
|
|
<wall>2.157986164093018e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sps" calls="42">
|
|
<cpu>6.486999999998577e-3</cpu>
|
|
<wall>6.834983825683594e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hc" calls="42">
|
|
<cpu>7.624000000000297e-3</cpu>
|
|
<wall>7.978916168212891e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sc" calls="42">
|
|
<cpu>4.123999999999128e-3</cpu>
|
|
<wall>4.278421401977539e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:dia" calls="42">
|
|
<cpu>4.099999999999770e-3</cpu>
|
|
<wall>4.243850708007813e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:evc" calls="42">
|
|
<cpu>1.893499999999992e-2</cpu>
|
|
<wall>1.927042007446289e-2</wall>
|
|
</partial>
|
|
<partial label="crmmdiagg" calls="42">
|
|
<cpu>4.734590000000001e-1</cpu>
|
|
<wall>5.109236240386963e-1</wall>
|
|
</partial>
|
|
<partial label="ions" calls="1">
|
|
<cpu>6.166600000000022e-2</cpu>
|
|
<wall>6.370115280151367e-2</wall>
|
|
</partial>
|
|
<partial label="forces" calls="1">
|
|
<cpu>6.166099999999997e-2</cpu>
|
|
<wall>6.369400024414063e-2</wall>
|
|
</partial>
|
|
<partial label="frc_us" calls="1">
|
|
<cpu>6.647000000000070e-3</cpu>
|
|
<wall>7.438182830810547e-3</wall>
|
|
</partial>
|
|
<partial label="frc_lc" calls="1">
|
|
<cpu>1.096299999999983e-2</cpu>
|
|
<wall>1.109194755554199e-2</wall>
|
|
</partial>
|
|
<partial label="frc_cc" calls="1">
|
|
<cpu>2.859599999999984e-2</cpu>
|
|
<wall>2.950215339660645e-2</wall>
|
|
</partial>
|
|
<partial label="frc_scc" calls="1">
|
|
<cpu>1.495700000000033e-2</cpu>
|
|
<wall>1.508212089538574e-2</wall>
|
|
</partial>
|
|
</timing_info>
|
|
<closed DATE=" 1 Dec 2021" TIME="11:18:53"></closed>
|
|
</qes:espresso>
|