mirror of https://gitlab.com/QEF/q-e.git
964 lines
40 KiB
XML
964 lines
40 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="11:19:35">This run was terminated on: 11:19:35 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_vp05</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>-3.749000000000000e0</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>3.757537001298844e-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>-2.475836154304169e1</etot>
|
|
<eband>-3.253480681514245e0</eband>
|
|
<ehart>8.032292551159514e1</ehart>
|
|
<vtxc>-3.814368446853107e0</vtxc>
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|
<etxc>-1.961029098979890e1</etxc>
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|
<ewald>7.461605816054740e1</ewald>
|
|
<demet>-1.121425977559365e-4</demet>
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|
</total_energy>
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|
<forces rank="2" dims="3 4" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
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</forces>
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<fcp_force>1.831593819355420e-2</fcp_force>
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|
<fcp_tot_charge>0.000000000000000e0</fcp_tot_charge>
|
|
</step>
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|
<step n_step="2">
|
|
<scf_conv>
|
|
<convergence_achieved>true</convergence_achieved>
|
|
<n_scf_steps>1</n_scf_steps>
|
|
<scf_error>1.309011921741940e-8</scf_error>
|
|
</scf_conv>
|
|
<atomic_structure nat="4" alat="1.082227268674e1">
|
|
<atomic_positions>
|
|
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
|
|
</atomic_positions>
|
|
<cell>
|
|
<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
|
|
<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
|
|
<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
|
|
</cell>
|
|
</atomic_structure>
|
|
<total_energy>
|
|
<etot>-2.475851379023643e1</etot>
|
|
<eband>-3.257822416419845e0</eband>
|
|
<ehart>8.052389769032997e1</ehart>
|
|
<vtxc>-3.820427450783791e0</vtxc>
|
|
<etxc>-1.961505634313367e1</etxc>
|
|
<ewald>7.461605816054740e1</ewald>
|
|
<demet>-1.005110374911076e-4</demet>
|
|
</total_energy>
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|
<forces rank="2" dims="3 4" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</forces>
|
|
<fcp_force>1.831318607584562e-2</fcp_force>
|
|
<fcp_tot_charge>-1.505588270971181e-2</fcp_tot_charge>
|
|
</step>
|
|
<step n_step="3">
|
|
<scf_conv>
|
|
<convergence_achieved>true</convergence_achieved>
|
|
<n_scf_steps>22</n_scf_steps>
|
|
<scf_error>8.031046717652602e-10</scf_error>
|
|
</scf_conv>
|
|
<atomic_structure nat="4" alat="1.082227268674e1">
|
|
<atomic_positions>
|
|
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
|
|
</atomic_positions>
|
|
<cell>
|
|
<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
|
|
<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
|
|
<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
|
|
</cell>
|
|
</atomic_structure>
|
|
<total_energy>
|
|
<etot>-2.475854445210837e1</etot>
|
|
<eband>-2.943815629840320e0</eband>
|
|
<ehart>8.064077658738279e1</ehart>
|
|
<vtxc>-3.821899940594815e0</vtxc>
|
|
<etxc>-1.961603956187234e1</etxc>
|
|
<ewald>7.461605816054740e1</ewald>
|
|
<demet>-7.894167037335209e-5</demet>
|
|
</total_energy>
|
|
<forces rank="2" dims="3 4" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</forces>
|
|
<fcp_force>-8.013310037524645e-3</fcp_force>
|
|
<fcp_tot_charge>-3.161735369039498e-2</fcp_tot_charge>
|
|
</step>
|
|
<step n_step="4">
|
|
<scf_conv>
|
|
<convergence_achieved>true</convergence_achieved>
|
|
<n_scf_steps>12</n_scf_steps>
|
|
<scf_error>4.073776899529555e-10</scf_error>
|
|
</scf_conv>
|
|
<atomic_structure nat="4" alat="1.082227268674e1">
|
|
<atomic_positions>
|
|
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
|
|
</atomic_positions>
|
|
<cell>
|
|
<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
|
|
<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
|
|
<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
|
|
</cell>
|
|
</atomic_structure>
|
|
<total_energy>
|
|
<etot>-2.475857066431318e1</etot>
|
|
<eband>-2.993326033669005e0</eband>
|
|
<ehart>8.059061442821445e1</ehart>
|
|
<vtxc>-3.820733113831703e0</vtxc>
|
|
<etxc>-1.961514994544245e1</etxc>
|
|
<ewald>7.461605816054740e1</ewald>
|
|
<demet>-8.320627751453966e-5</demet>
|
|
</total_energy>
|
|
<forces rank="2" dims="3 4" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</forces>
|
|
<fcp_force>-3.814140673167960e-3</fcp_force>
|
|
<fcp_tot_charge>-2.657634097686845e-2</fcp_tot_charge>
|
|
</step>
|
|
<step n_step="5">
|
|
<scf_conv>
|
|
<convergence_achieved>true</convergence_achieved>
|
|
<n_scf_steps>18</n_scf_steps>
|
|
<scf_error>7.978910024720856e-10</scf_error>
|
|
</scf_conv>
|
|
<atomic_structure nat="4" alat="1.082227268674e1">
|
|
<atomic_positions>
|
|
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
|
|
<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
|
|
</atomic_positions>
|
|
<cell>
|
|
<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
|
|
<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
|
|
<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
|
|
</cell>
|
|
</atomic_structure>
|
|
<total_energy>
|
|
<etot>-2.475857626708097e1</etot>
|
|
<eband>-3.038097419041758e0</eband>
|
|
<ehart>8.054463605959089e1</ehart>
|
|
<vtxc>-3.819673029242622e0</vtxc>
|
|
<etxc>-1.961434218685855e1</etxc>
|
|
<ewald>7.461605816054740e1</ewald>
|
|
<demet>-8.747023846392215e-5</demet>
|
|
</total_energy>
|
|
<forces rank="2" dims="3 4" order="F">
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
|
|
</forces>
|
|
<fcp_force>-1.363387053873732e-5</fcp_force>
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<fcp_tot_charge>-2.199754694492917e-2</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>18</n_scf_steps>
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<scf_error>3.989455012360428e-10</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>4</n_opt_steps>
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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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<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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<cell>
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</cell>
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1 2 3 4
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1 2 3 4
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<symmetry>
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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1 3 2 4
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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1 3 2 4
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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1 2 3 4
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1 2 3 4
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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1 3 2 4
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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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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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1 3 2 4
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<symmetry>
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<info name="inversion">lattice_symmetry</info>
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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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<symmetry>
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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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<symmetry>
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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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<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
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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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<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
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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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<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
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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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<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
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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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<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
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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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<basis_set>
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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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</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>
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|
</boundary_conditions>
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<noncolin>false</noncolin>
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<potentiostat_contr>3.030672629135107e-3</potentiostat_contr>
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<band_structure>
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|
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|
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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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<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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1.000606627966858e0 5.833356447614798e-1 -6.987383250022237e-3 -2.408516794234287e-12 -9.700831717007167e-13
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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</partial>
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|
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|
</partial>
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|
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|
<cpu>1.265600000000244e-2</cpu>
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</partial>
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|
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|
<cpu>1.433100000000032e-2</cpu>
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|
</partial>
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|
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|
<cpu>5.131299999999683e-2</cpu>
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|
</partial>
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|
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|
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|
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|
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</partial>
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|
</timing_info>
|
|
<closed DATE=" 1 Dec 2021" TIME="11:19:35"></closed>
|
|
</qes:espresso>
|