mirror of https://gitlab.com/QEF/q-e.git
812 lines
34 KiB
XML
812 lines
34 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="11:19:27">This run was terminated on: 11:19:27 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>relax</calculation>
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<restart_mode>from_scratch</restart_mode>
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<prefix>Al001_bc3_FCP_v00</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>50</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>true</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>bfgs</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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<bfgs>
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<ndim>1</ndim>
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<trust_radius_min>1.000000000000000e-4</trust_radius_min>
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<trust_radius_max>8.000000000000000e-1</trust_radius_max>
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<trust_radius_init>5.000000000000000e-1</trust_radius_init>
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<w1>1.000000000000000e-2</w1>
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<w2>5.000000000000000e-1</w2>
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</bfgs>
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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>bc3</bc>
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<nfit>4</nfit>
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<w>0.000000000000000e0</w>
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<efield>0.000000000000000e0</efield>
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<debug>false</debug>
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<debug_gpmax>0</debug_gpmax>
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</esm>
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</boundary_conditions>
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<fcp>
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<fcp_mu>-4.249000000000000e0</fcp_mu>
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<fcp_dynamics>bfgs</fcp_dynamics>
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<fcp_conv_thr>1.000000000000000e-2</fcp_conv_thr>
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<fcp_ndiis>4</fcp_ndiis>
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<fcp_rdiis>1.000000000000000e0</fcp_rdiis>
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<fcp_mass>4.269067868897708e4</fcp_mass>
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<fcp_velocity>1.000000000000006e99</fcp_velocity>
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<fcp_temperature>not_controlled</fcp_temperature>
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<fcp_tempw>3.000000000000000e2</fcp_tempw>
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<fcp_tolp>1.000000000000000e2</fcp_tolp>
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<fcp_delta_t>1.000000000000000e0</fcp_delta_t>
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<fcp_nraise>1</fcp_nraise>
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<freeze_all_atoms>true</freeze_all_atoms>
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</fcp>
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<free_positions rank="2" dims="3 4" order="F">
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1 1 1
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1 1 1
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1 1 1
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1 1 1
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</free_positions>
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</input>
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<step n_step="1">
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<scf_conv>
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<convergence_achieved>true</convergence_achieved>
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<n_scf_steps>12</n_scf_steps>
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<scf_error>3.757537034403191e-7</scf_error>
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</scf_conv>
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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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<total_energy>
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<etot>-2.475836154304274e1</etot>
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<eband>-3.253480681508444e0</eband>
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<ehart>8.032292551158998e1</ehart>
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<vtxc>-3.814368446851999e0</vtxc>
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<etxc>-1.961029098979797e1</etxc>
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<ewald>7.461605816054740e1</ewald>
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<demet>-1.121425977531118e-4</demet>
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</total_energy>
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<forces rank="2" dims="3 4" order="F">
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0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</forces>
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<fcp_force>-5.872289473032866e-5</fcp_force>
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<fcp_tot_charge>0.000000000000000e0</fcp_tot_charge>
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</step>
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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>12</n_scf_steps>
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<scf_error>1.878768517201595e-7</scf_error>
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</scf_conv>
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<opt_conv>
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<convergence_achieved>true</convergence_achieved>
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<n_opt_steps>0</n_opt_steps>
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<grad_norm>0.000000000000000e0</grad_norm>
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</opt_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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|
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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>
|
|
<functional>PBE</functional>
|
|
</dft>
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|
<boundary_conditions>
|
|
<assume_isolated>esm</assume_isolated>
|
|
</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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<absolute>0.000000000000000e0</absolute>
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<eband>-3.253480681508444e0</eband>
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<ehart>8.032292551158998e1</ehart>
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<vtxc>-3.814368446851999e0</vtxc>
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<etxc>-1.961029098979797e1</etxc>
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<ewald>7.461605816054740e1</ewald>
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<demet>-1.121425977531118e-4</demet>
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</total_energy>
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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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<wf_collected>true</wf_collected>
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<fermi_energy>-1.560891470296275e-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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1.000726302385031e0 5.807518901911497e-1 -6.940172307262932e-3 -2.294305534227480e-12 -7.021120138091296e-13
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0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</forces>
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<fcp_force>-5.872289473032866e-5</fcp_force>
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|
<fcp_tot_charge>0.000000000000000e0</fcp_tot_charge>
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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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|
<cpu>1.708669000000000e0</cpu>
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<wall>1.790884017944336e0</wall>
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</total>
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<cpu>4.022760000000000e-1</cpu>
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<wall>4.112620353698730e-1</wall>
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</partial>
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<partial label="hinit0" calls="1">
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|
<cpu>3.031720000000000e-1</cpu>
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<wall>3.070011138916016e-1</wall>
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</partial>
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<partial label="init_vloc" calls="1">
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|
<cpu>1.109900000000003e-2</cpu>
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<wall>1.123905181884766e-2</wall>
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</partial>
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<partial label="init_us_1" calls="1">
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|
<cpu>9.262000000000020e-3</cpu>
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<wall>9.658813476562500e-3</wall>
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</partial>
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<partial label="fft" calls="144">
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<cpu>1.636489999999986e-1</cpu>
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<wall>1.663987636566162e-1</wall>
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</partial>
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<partial label="fft_scatter" calls="5973">
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<cpu>2.663829999999991e-1</cpu>
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<wall>2.732405662536621e-1</wall>
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</partial>
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<partial label="potinit" calls="1">
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|
<cpu>2.147600000000000e-2</cpu>
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|
<wall>2.272200584411621e-2</wall>
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</partial>
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<partial label="v_of_rho" calls="13">
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|
<cpu>1.153510000000000e-1</cpu>
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<wall>1.221513748168945e-1</wall>
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</partial>
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<partial label="v_xc" calls="13">
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|
<cpu>9.803400000000018e-2</cpu>
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<wall>1.046988964080811e-1</wall>
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</partial>
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<partial label="v_h" calls="13">
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|
<cpu>1.726400000000039e-2</cpu>
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<wall>1.738119125366211e-2</wall>
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</partial>
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<partial label="newd" calls="13">
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<cpu>3.299799999999964e-2</cpu>
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|
<wall>3.627324104309082e-2</wall>
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</partial>
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<partial label="wfcinit" calls="1">
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|
<cpu>3.522899999999995e-2</cpu>
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|
<wall>3.647089004516602e-2</wall>
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</partial>
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<partial label="init_us_2" calls="162">
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|
<cpu>2.219199999999999e-2</cpu>
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|
<wall>2.276539802551270e-2</wall>
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</partial>
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<partial label="init_us_2:cp" calls="162">
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<cpu>2.195499999999972e-2</cpu>
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<wall>2.244472503662109e-2</wall>
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</partial>
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<partial label="wfcinit:atom" calls="6">
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|
<cpu>1.265000000000127e-3</cpu>
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|
<wall>1.336097717285156e-3</wall>
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</partial>
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<partial label="atomic_wfc" calls="6">
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|
<cpu>1.256999999999897e-3</cpu>
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<wall>1.328229904174805e-3</wall>
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</partial>
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<partial label="wfcinit:wfcr" calls="6">
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|
<cpu>2.927600000000003e-2</cpu>
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<wall>3.023171424865723e-2</wall>
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</partial>
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<partial label="wfcrot" calls="54">
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|
<cpu>1.864629999999996e-1</cpu>
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|
<wall>1.927757263183594e-1</wall>
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</partial>
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<partial label="rotwfck" calls="6">
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|
<cpu>2.925099999999992e-2</cpu>
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|
<wall>3.019809722900391e-2</wall>
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</partial>
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<partial label="rotwfck:hpsi" calls="6">
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|
<cpu>2.623699999999984e-2</cpu>
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|
<wall>2.701187133789063e-2</wall>
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</partial>
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<partial label="h_psi_bgrp" calls="302">
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|
<cpu>7.106870000000005e-1</cpu>
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|
<wall>7.280619144439697e-1</wall>
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|
</partial>
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|
<partial label="h_psi" calls="302">
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|
<cpu>7.103650000000012e-1</cpu>
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|
<wall>7.275955677032471e-1</wall>
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</partial>
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<partial label="h_psi:pot" calls="302">
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|
<cpu>7.043710000000001e-1</cpu>
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|
<wall>7.204525470733643e-1</wall>
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</partial>
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<partial label="vloc_psi" calls="302">
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|
<cpu>6.544910000000024e-1</cpu>
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|
<wall>6.693663597106934e-1</wall>
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|
</partial>
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<partial label="fftw" calls="5816">
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|
<cpu>6.399719999999920e-1</cpu>
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|
<wall>6.557199954986572e-1</wall>
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</partial>
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<partial label="h_psi:calbec" calls="302">
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|
<cpu>3.053200000000200e-2</cpu>
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|
<wall>3.110337257385254e-2</wall>
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</partial>
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<partial label="calbec" calls="380">
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|
<cpu>3.843000000000041e-2</cpu>
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<wall>3.901457786560059e-2</wall>
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</partial>
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|
<partial label="add_vuspsi" calls="302">
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|
<cpu>1.844499999999982e-2</cpu>
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|
<wall>1.879978179931641e-2</wall>
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</partial>
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<partial label="rotwfck:hc" calls="6">
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<cpu>1.630000000000020e-3</cpu>
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<wall>1.654863357543945e-3</wall>
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</partial>
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<partial label="s_psi_bgrp" calls="302">
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<cpu>2.027300000000065e-2</cpu>
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<wall>2.181768417358398e-2</wall>
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</partial>
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<partial label="s_psi" calls="302">
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<cpu>1.624600000000154e-2</cpu>
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<wall>1.658797264099121e-2</wall>
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</partial>
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<partial label="rotwfck:diag" calls="6">
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<cpu>8.520000000000749e-4</cpu>
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<wall>9.298324584960938e-4</wall>
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</partial>
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<cpu>1.839100000000049e-2</cpu>
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<wall>1.861524581909180e-2</wall>
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</partial>
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<partial label="rotwfck:evc" calls="6">
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<cpu>5.100000000000104e-4</cpu>
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<wall>5.660057067871094e-4</wall>
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</partial>
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<partial label="electrons" calls="1">
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<cpu>1.280750000000000e0</cpu>
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<wall>1.344217061996460e0</wall>
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</partial>
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<partial label="c_bands" calls="13">
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|
<cpu>9.245400000000000e-1</cpu>
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<wall>9.617936611175537e-1</wall>
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</partial>
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<partial label="cegterg" calls="30">
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|
<cpu>3.884879999999999e-1</cpu>
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<wall>3.987412452697754e-1</wall>
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</partial>
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<partial label="cegterg:init" calls="30">
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<cpu>4.196999999999118e-3</cpu>
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<wall>4.313230514526367e-3</wall>
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</partial>
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|
<cpu>8.332000000000228e-3</cpu>
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|
<wall>8.602619171142578e-3</wall>
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</partial>
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<partial label="g_psi" calls="101">
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|
<cpu>2.768999999998911e-3</cpu>
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<wall>2.888202667236328e-3</wall>
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</partial>
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<partial label="cegterg:over" calls="101">
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<cpu>1.734300000000033e-2</cpu>
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<wall>1.755380630493164e-2</wall>
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</partial>
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<cpu>1.494900000000099e-2</cpu>
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<wall>1.513814926147461e-2</wall>
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</partial>
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<cpu>1.830099999999990e-2</cpu>
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<wall>1.873087882995605e-2</wall>
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</partial>
|
|
<partial label="sum_band" calls="13">
|
|
<cpu>1.875700000000005e-1</cpu>
|
|
<wall>1.993472576141357e-1</wall>
|
|
</partial>
|
|
<partial label="sum_band:wei" calls="13">
|
|
<cpu>1.654999999999962e-3</cpu>
|
|
<wall>1.736879348754883e-3</wall>
|
|
</partial>
|
|
<partial label="sum_band:loo" calls="13">
|
|
<cpu>1.330400000000003e-1</cpu>
|
|
<wall>1.380877494812012e-1</wall>
|
|
</partial>
|
|
<partial label="sum_band:buf" calls="78">
|
|
<cpu>2.370999999999457e-3</cpu>
|
|
<wall>2.450942993164063e-3</wall>
|
|
</partial>
|
|
<partial label="sum_band:ini" calls="78">
|
|
<cpu>1.100199999999973e-2</cpu>
|
|
<wall>1.137518882751465e-2</wall>
|
|
</partial>
|
|
<partial label="sum_band:cal" calls="78">
|
|
<cpu>8.448000000001343e-3</cpu>
|
|
<wall>8.647680282592773e-3</wall>
|
|
</partial>
|
|
<partial label="sum_band:bec" calls="78">
|
|
<cpu>4.670000000006613e-4</cpu>
|
|
<wall>4.963874816894531e-4</wall>
|
|
</partial>
|
|
<partial label="ffts" calls="13">
|
|
<cpu>2.924999999999622e-3</cpu>
|
|
<wall>3.234386444091797e-3</wall>
|
|
</partial>
|
|
<partial label="addusdens" calls="13">
|
|
<cpu>3.020200000000028e-2</cpu>
|
|
<wall>3.591704368591309e-2</wall>
|
|
</partial>
|
|
<partial label="addusd:skk" calls="13">
|
|
<cpu>2.131999999999801e-3</cpu>
|
|
<wall>2.836942672729492e-3</wall>
|
|
</partial>
|
|
<partial label="addusd:dgemm" calls="13">
|
|
<cpu>5.315999999999654e-3</cpu>
|
|
<wall>7.761240005493164e-3</wall>
|
|
</partial>
|
|
<partial label="addusd:qvan2" calls="13">
|
|
<cpu>9.824000000000055e-3</cpu>
|
|
<wall>9.994745254516602e-3</wall>
|
|
</partial>
|
|
<partial label="sum_band:sym" calls="13">
|
|
<cpu>1.881100000000013e-2</cpu>
|
|
<wall>1.938080787658691e-2</wall>
|
|
</partial>
|
|
<partial label="mix_rho" calls="13">
|
|
<cpu>2.580599999999977e-2</cpu>
|
|
<wall>2.772068977355957e-2</wall>
|
|
</partial>
|
|
<partial label="rotxpsik" calls="48">
|
|
<cpu>1.571160000000007e-1</cpu>
|
|
<wall>1.624593734741211e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hps" calls="48">
|
|
<cpu>1.338309999999991e-1</cpu>
|
|
<wall>1.370606422424316e-1</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sps" calls="48">
|
|
<cpu>3.803000000000223e-3</cpu>
|
|
<wall>3.967046737670898e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:hc" calls="48">
|
|
<cpu>3.437999999999608e-3</cpu>
|
|
<wall>3.587007522583008e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:sc" calls="48">
|
|
<cpu>2.435000000000409e-3</cpu>
|
|
<wall>2.465963363647461e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:dia" calls="48">
|
|
<cpu>2.817000000000736e-3</cpu>
|
|
<wall>2.875089645385742e-3</wall>
|
|
</partial>
|
|
<partial label="rotxpsik:evc" calls="48">
|
|
<cpu>1.036800000000015e-2</cpu>
|
|
<wall>1.056432723999023e-2</wall>
|
|
</partial>
|
|
<partial label="crmmdiagg" calls="48">
|
|
<cpu>3.318459999999996e-1</cpu>
|
|
<wall>3.469836711883545e-1</wall>
|
|
</partial>
|
|
<partial label="ions" calls="1">
|
|
<cpu>2.399999999997959e-4</cpu>
|
|
<wall>8.089542388916016e-4</wall>
|
|
</partial>
|
|
</timing_info>
|
|
<closed DATE=" 1 Dec 2021" TIME="11:19:27"></closed>
|
|
</qes:espresso>
|