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quantum-espresso/PW/examples/ESM_example/reference/H2O_bc1.xml

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<?xml version="1.0" encoding="UTF-8"?>
<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">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="21.07.16">QEXSD_21.07.16</xml_format>
<creator NAME="PWSCF" VERSION="7.0rc1">XML file generated by PWSCF</creator>
<created DATE=" 1Dec2021" TIME="11:18:46">This run was terminated on: 11:18:46 1 Dec 2021</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>H2O_bc1</prefix>
<pseudo_dir>/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/</outdir>
<stress>false</stress>
<forces>true</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
<fcp>false</fcp>
<rism>false</rism>
</control_variables>
<atomic_species ntyp="2">
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
<species name="O">
<mass>5.584700000000001e1</mass>
<pseudo_file>O.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="3" alat="1.999999202902e1">
<atomic_positions>
<atom name="O" index="1">0.000000000000000e0 9.999996014510911e0 0.000000000000000e0</atom>
<atom name="H" index="2">8.627756562322734e-1 8.620568564197288e0 8.615656566578259e-1</atom>
<atom name="H" index="3">7.327077079497904e-1 1.152812340556031e1 7.189837135101826e-1</atom>
</atomic_positions>
<cell>
<a1>1.999999202902182e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.999999202902182e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.399999043482619e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.500000000000e-2">mp</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>true</gamma_only>
<ecutwfc>1.250000000000000e1</ecutwfc>
<ecutrho>1.000000000000000e2</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
<diago_rmm_ndim>4</diago_rmm_ndim>
<diago_rmm_conv>false</diago_rmm_conv>
<diago_gs_nblock>16</diago_gs_nblock>
</electron_control>
<k_points_IBZ>
<nk>1</nk>
<k_point weight="1.000000000000e0">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>5.786288000000000e1</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>false</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc1</bc>
<nfit>4</nfit>
<debug>false</debug>
<debug_gpmax>0</debug_gpmax>
</esm>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>16</n_scf_steps>
<scf_error>1.158188091015314e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/">
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
<species name="O">
<mass>5.584700000000001e1</mass>
<pseudo_file>O.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="3" alat="1.999999202902e1">
<atomic_positions>
<atom name="O" index="1">0.000000000000000e0 9.999996014510911e0 0.000000000000000e0</atom>
<atom name="H" index="2">8.627756562322734e-1 8.620568564197288e0 8.615656566578259e-1</atom>
<atom name="H" index="3">7.327077079497904e-1 1.152812340556031e1 7.189837135101826e-1</atom>
</atomic_positions>
<cell>
<a1>1.999999202902182e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.999999202902182e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.399999043482619e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="3" size="3">
1 2 3
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>true</gamma_only>
<ecutwfc>1.250000000000000e1</ecutwfc>
<ecutrho>1.000000000000000e2</ecutrho>
<fft_grid nr1="96" nr2="96" nr3="120"></fft_grid>
<fft_smooth nr1="64" nr2="64" nr3="80"></fft_smooth>
<fft_box nr1="96" nr2="96" nr3="120"></fft_box>
<ngm>229291</ngm>
<ngms>81057</ngms>
<npwx>10152</npwx>
<reciprocal_lattice>
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
<b3>0.000000000000000e0 0.000000000000000e0 8.333333333333332e-1</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
</boundary_conditions>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
</magnetization>
<total_energy>
<etot>-1.721528322818981e1</etot>
<eband>-4.036577789855881e0</eband>
<ehart>1.505554825155281e1</ehart>
<vtxc>-5.450902330420337e0</vtxc>
<etxc>-4.201264518231871e0</etxc>
<ewald>6.284763664313004e-1</ewald>
<demet>6.670199272900362e-22</demet>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>8</nbnd>
<nelec>8.000000000000000e0</nelec>
<num_of_atomic_wfc>6</num_of_atomic_wfc>
<wf_collected>true</wf_collected>
<fermi_energy>-1.474203100469699e-1</fermi_energy>
<starting_k_points>
<nk>1</nk>
<k_point weight="1.000000000000e0">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
</starting_k_points>
<nks>1</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.500000000000e-2">mp</smearing>
<ks_energies>
<k_point weight="2.000000000000e0">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
<npw>10152</npw>
<eigenvalues size="8">
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-5.645622182130630e-3 9.786188279881882e-3 1.349211587606689e-2
</eigenvalues>
<occupations size="8">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -3.181148248607607e-21
-4.206753378635329e-39 -5.809515713133131e-48 -3.154128599615044e-50
</occupations>
</ks_energies>
</band_structure>
<forces rank="2" dims="3 3" order="F">
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4.630136819501901e-4 3.906629173626452e-4 2.546693964277733e-4
</forces>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>1.344200900000000e1</cpu>
<wall>1.771927785873413e1</wall>
</total>
<partial label="init_run" calls="1">
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<partial label="init_us_1" calls="1">
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<partial label="v_xc" calls="17">
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<partial label="v_h" calls="17">
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<partial label="rdiaghg" calls="77">
<cpu>9.915000000001228e-3</cpu>
<wall>1.103758811950684e-2</wall>
</partial>
<partial label="rotwfcg:evc" calls="1">
<cpu>1.970000000000027e-4</cpu>
<wall>2.090930938720703e-4</wall>
</partial>
<partial label="electrons" calls="1">
<cpu>1.095509000000000e1</cpu>
<wall>1.477514982223511e1</wall>
</partial>
<partial label="c_bands" calls="16">
<cpu>1.522916000000000e0</cpu>
<wall>1.977134704589844e0</wall>
</partial>
<partial label="regterg" calls="16">
<cpu>1.468318000000002e0</cpu>
<wall>1.915219306945801e0</wall>
</partial>
<partial label="regterg:init" calls="16">
<cpu>7.797000000001830e-3</cpu>
<wall>8.847951889038086e-3</wall>
</partial>
<partial label="regterg:upda" calls="61">
<cpu>1.933199999999857e-2</cpu>
<wall>2.188587188720703e-2</wall>
</partial>
<partial label="g_psi" calls="61">
<cpu>3.386000000000777e-3</cpu>
<wall>4.029750823974609e-3</wall>
</partial>
<partial label="regterg:over" calls="61">
<cpu>3.553099999999354e-2</cpu>
<wall>4.088997840881348e-2</wall>
</partial>
<partial label="regterg:diag" calls="76">
<cpu>9.843999999995745e-3</cpu>
<wall>1.095771789550781e-2</wall>
</partial>
<partial label="regterg:last" calls="39">
<cpu>3.005299999999522e-2</cpu>
<wall>3.129196166992188e-2</wall>
</partial>
<partial label="sum_band" calls="16">
<cpu>2.115029000000002e0</cpu>
<wall>2.569359064102173e0</wall>
</partial>
<partial label="sum_band:wei" calls="16">
<cpu>4.910000000037940e-4</cpu>
<wall>6.983280181884766e-4</wall>
</partial>
<partial label="sum_band:loo" calls="16">
<cpu>2.429169999999967e-1</cpu>
<wall>2.613677978515625e-1</wall>
</partial>
<partial label="sum_band:buf" calls="16">
<cpu>8.000000002894581e-6</cpu>
<wall>1.907348632812500e-5</wall>
</partial>
<partial label="sum_band:ini" calls="16">
<cpu>9.953999999996910e-3</cpu>
<wall>1.129245758056641e-2</wall>
</partial>
<partial label="sum_band:cal" calls="16">
<cpu>7.589999999995101e-3</cpu>
<wall>8.215665817260742e-3</wall>
</partial>
<partial label="sum_band:bec" calls="16">
<cpu>2.330000000032584e-4</cpu>
<wall>2.717971801757813e-4</wall>
</partial>
<partial label="addusdens" calls="16">
<cpu>1.355603999999996e0</cpu>
<wall>1.693678617477417e0</wall>
</partial>
<partial label="addusd:skk" calls="32">
<cpu>2.607599999999977e-2</cpu>
<wall>2.805233001708984e-2</wall>
</partial>
<partial label="addusd:dgemm" calls="32">
<cpu>3.598139999999947e-1</cpu>
<wall>4.235477447509766e-1</wall>
</partial>
<partial label="addusd:qvan2" calls="32">
<cpu>8.348139999999944e-1</cpu>
<wall>9.379105567932129e-1</wall>
</partial>
<partial label="sum_band:sym" calls="16">
<cpu>3.973009999999970e-1</cpu>
<wall>4.626655578613281e-1</wall>
</partial>
<partial label="mix_rho" calls="16">
<cpu>9.271029999999989e-1</cpu>
<wall>1.188277006149292e0</wall>
</partial>
<partial label="ions" calls="1">
<cpu>3.980759999999997e-1</cpu>
<wall>4.665560722351074e-1</wall>
</partial>
<partial label="forces" calls="1">
<cpu>3.980529999999991e-1</cpu>
<wall>4.664599895477295e-1</wall>
</partial>
<partial label="frc_us" calls="1">
<cpu>1.124960000000002e-1</cpu>
<wall>1.586380004882813e-1</wall>
</partial>
<partial label="frc_lc" calls="1">
<cpu>1.028269999999996e-1</cpu>
<wall>1.141760349273682e-1</wall>
</partial>
<partial label="frc_cc" calls="1">
<cpu>5.999999999062311e-6</cpu>
<wall>1.502037048339844e-5</wall>
</partial>
<partial label="frc_scc" calls="1">
<cpu>1.759500000000003e-1</cpu>
<wall>1.864712238311768e-1</wall>
</partial>
</timing_info>
<closed DATE=" 1 Dec 2021" TIME="11:18:46"></closed>
</qes:espresso>
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