| <?xml version="1.0" encoding="UTF-8"?> |
| <qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units"> |
| |
| <general_info> |
| <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format> |
| <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator> |
| <created DATE=" 3Mar2026" TIME="13: 8:38">This run was terminated on: 13: 8:38 3 Mar 2026</created> |
| <job></job> |
| </general_info> |
| <parallel_info> |
| <nprocs>8</nprocs> |
| <nthreads>1</nthreads> |
| <ntasks>1</ntasks> |
| <nbgrp>1</nbgrp> |
| <npool>1</npool> |
| <ndiag>8</ndiag> |
| </parallel_info> |
| <input> |
| <control_variables> |
| <title></title> |
| <calculation>scf</calculation> |
| <restart_mode>from_scratch</restart_mode> |
| <prefix>diamond</prefix> |
| <pseudo_dir>../../../../pseudos</pseudo_dir> |
| <outdir>./</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-05</etot_conv_thr> |
| <forc_conv_thr>5.000000000000000E-04</forc_conv_thr> |
| <press_conv_thr>5.000000000000000E-01</press_conv_thr> |
| <verbosity>low</verbosity> |
| <print_every>100000</print_every> |
| <fcp>false</fcp> |
| <rism>false</rism> |
| </control_variables> |
| <atomic_species ntyp="1"> |
| <species name="C"> |
| <mass>1.201100000000000E+01</mass> |
| <pseudo_file>C.upf</pseudo_file> |
| </species> |
| </atomic_species> |
| <atomic_structure nat="16" alat="9.53272299824090"> |
| <atomic_positions> |
| <atom name="C" index="1">5.383191761044723E-02 -8.418151435529685E-02 -1.447863444180167E-01</atom> |
| <atom name="C" index="2">1.738131531068428E+00 1.607672477366350E+00 1.672420917272347E+00</atom> |
| <atom name="C" index="3">1.004464381833123E+01 1.000882212774558E+01 1.351200263829785E+01</atom> |
| <atom name="C" index="4">5.098527666521708E+00 5.022806403514159E+00 1.538272459766559E+00</atom> |
| <atom name="C" index="5">3.339358965534031E+00 2.221206790052943E-02 3.286484402927525E+00</atom> |
| <atom name="C" index="6">5.065884807321124E+00 1.684295326153221E+00 5.088330874782226E+00</atom> |
| <atom name="C" index="7">6.747432299601944E+00 3.315161523748414E+00 3.438162310303373E+00</atom> |
| <atom name="C" index="8">8.416829019784871E+00 5.053941863375879E+00 5.002581181205724E+00</atom> |
| <atom name="C" index="9">-2.513046148160642E-02 3.320165493583989E+00 3.360521917003576E+00</atom> |
| <atom name="C" index="10">1.782203075622296E+00 4.977714283647524E+00 4.964014132758065E+00</atom> |
| <atom name="C" index="11">3.453729807523296E+00 6.728786142608765E+00 3.332395610670925E+00</atom> |
| <atom name="C" index="12">5.114443857967877E+00 8.391482918886354E+00 5.159009554028689E+00</atom> |
| <atom name="C" index="13">3.408759364439084E+00 3.342665969621704E+00 6.862954725709402E+00</atom> |
| <atom name="C" index="14">5.021150747056490E+00 5.097560516695004E+00 8.442783774255327E+00</atom> |
| <atom name="C" index="15">6.814451110773238E+00 6.829177930155109E+00 6.742467447528735E+00</atom> |
| <atom name="C" index="16">8.383103741141168E+00 8.451892985247110E+00 8.387395450924702E+00</atom> |
| </atomic_positions> |
| <cell> |
| <a1>0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00</a1> |
| <a2>6.740653075229095E+00 0.000000000000000E+00 6.740653075229095E+00</a2> |
| <a3>6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00</a3> |
| </cell> |
| </atomic_structure> |
| <dft> |
| <functional>PBE</functional> |
| </dft> |
| <spin> |
| <lsda>false</lsda> |
| <noncolin>false</noncolin> |
| <spinorbit>false</spinorbit> |
| </spin> |
| <bands> |
| <tot_charge>0.000000000000000E+00</tot_charge> |
| <occupations>fixed</occupations> |
| </bands> |
| <basis> |
| <gamma_only>false</gamma_only> |
| <ecutwfc>3.000000000000000E+01</ecutwfc> |
| <ecutrho>1.200000000000000E+02</ecutrho> |
| </basis> |
| <electron_control> |
| <diagonalization>davidson</diagonalization> |
| <mixing_mode>plain</mixing_mode> |
| <mixing_beta>7.000000000000000E-01</mixing_beta> |
| <conv_thr>5.000000000000000E-11</conv_thr> |
| <mixing_ndim>8</mixing_ndim> |
| <max_nstep>100</max_nstep> |
| <exx_nstep>100</exx_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>0.000000000000000E+00</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_gs_nblock>16</diago_gs_nblock> |
| <diago_rmm_conv>false</diago_rmm_conv> |
| </electron_control> |
| <k_points_IBZ> |
| <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack> |
| </k_points_IBZ> |
| <ion_control> |
| <ion_dynamics>none</ion_dynamics> |
| <upscale>1.000000000000000E+02</upscale> |
| <remove_rigid_rot>false</remove_rigid_rot> |
| <refold_pos>false</refold_pos> |
| </ion_control> |
| <cell_control> |
| <cell_dynamics>none</cell_dynamics> |
| <pressure>0.000000000000000E+00</pressure> |
| <wmass>1.921760000000000E+02</wmass> |
| <cell_do_free>all</cell_do_free> |
| </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> |
| </input> |
| <output> |
| <convergence_info> |
| <scf_conv> |
| <convergence_achieved>true</convergence_achieved> |
| <n_scf_steps>13</n_scf_steps> |
| <scf_error>1.348128286087905E-12</scf_error> |
| </scf_conv> |
| </convergence_info> |
| <algorithmic_info> |
| <real_space_q>false</real_space_q> |
| <real_space_beta>false</real_space_beta> |
| <uspp>false</uspp> |
| <paw>false</paw> |
| </algorithmic_info> |
| <atomic_species ntyp="1" pseudo_dir="../../../../pseudos/"> |
| <species name="C"> |
| <mass>1.201100000000000E+01</mass> |
| <pseudo_file>C.upf</pseudo_file> |
| </species> |
| </atomic_species> |
| <atomic_structure nat="16" alat="4.76636150711855"> |
| <atomic_positions> |
| <atom name="C" index="1">5.383191761044723E-02 -8.418151435529685E-02 -1.447863444180167E-01</atom> |
| <atom name="C" index="2">1.738131531068428E+00 1.607672477366350E+00 1.672420917272347E+00</atom> |
| <atom name="C" index="3">1.004464381833123E+01 1.000882212774558E+01 1.351200263829785E+01</atom> |
| <atom name="C" index="4">5.098527666521708E+00 5.022806403514159E+00 1.538272459766559E+00</atom> |
| <atom name="C" index="5">3.339358965534031E+00 2.221206790052943E-02 3.286484402927525E+00</atom> |
| <atom name="C" index="6">5.065884807321124E+00 1.684295326153221E+00 5.088330874782226E+00</atom> |
| <atom name="C" index="7">6.747432299601944E+00 3.315161523748414E+00 3.438162310303373E+00</atom> |
| <atom name="C" index="8">8.416829019784871E+00 5.053941863375879E+00 5.002581181205724E+00</atom> |
| <atom name="C" index="9">-2.513046148160642E-02 3.320165493583989E+00 3.360521917003576E+00</atom> |
| <atom name="C" index="10">1.782203075622296E+00 4.977714283647524E+00 4.964014132758065E+00</atom> |
| <atom name="C" index="11">3.453729807523296E+00 6.728786142608765E+00 3.332395610670925E+00</atom> |
| <atom name="C" index="12">5.114443857967877E+00 8.391482918886354E+00 5.159009554028689E+00</atom> |
| <atom name="C" index="13">3.408759364439084E+00 3.342665969621704E+00 6.862954725709402E+00</atom> |
| <atom name="C" index="14">5.021150747056490E+00 5.097560516695004E+00 8.442783774255327E+00</atom> |
| <atom name="C" index="15">6.814451110773238E+00 6.829177930155109E+00 6.742467447528735E+00</atom> |
| <atom name="C" index="16">8.383103741141168E+00 8.451892985247110E+00 8.387395450924702E+00</atom> |
| </atomic_positions> |
| <cell> |
| <a1>0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00</a1> |
| <a2>6.740653075229095E+00 0.000000000000000E+00 6.740653075229095E+00</a2> |
| <a3>6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00</a3> |
| </cell> |
| </atomic_structure> |
| <symmetries> |
| <nsym>1</nsym> |
| <nrot>48</nrot> |
| <space_group>0</space_group> |
| <symmetry> |
| <info name="identity">crystal_symmetry</info> |
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| </rotation> |
| <fractional_translation> |
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| </fractional_translation> |
| <equivalent_atoms size="16" nat="16"> |
| 1 2 3 4 5 6 |
| 7 8 |
| 9 10 11 12 13 14 |
| 15 16 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
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| <symmetry> |
| <info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
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| <symmetry> |
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| <rotation rank="2" dims=" 3 3"> |
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| <symmetry> |
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| <symmetry> |
| <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
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| <symmetry> |
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| <symmetry> |
| <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info> |
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| <symmetry> |
| <info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info> |
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| <symmetry> |
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| <symmetry> |
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| <symmetry> |
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| <symmetry> |
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| <symmetry> |
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| <symmetry> |
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| <basis_set> |
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| <ecutrho>1.200000000000000E+02</ecutrho> |
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| <reciprocal_lattice> |
| <b1> |
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| </b1> |
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| </reciprocal_lattice> |
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| <dft> |
| <functional>PBE</functional> |
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| </magnetization> |
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| <etxc>-3.471286072800081E+01</etxc> |
| <ewald>-1.022139526727116E+02</ewald> |
| </total_energy> |
| <band_structure> |
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| <noncolin>false</noncolin> |
| <spinorbit>false</spinorbit> |
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| <nelec>6.400000000000000E+01</nelec> |
| <num_of_atomic_wfc>64</num_of_atomic_wfc> |
| <wf_collected>true</wf_collected> |
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| <highestOccupiedLevel>4.997897069219198E-01</highestOccupiedLevel> |
| <starting_k_points> |
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| </starting_k_points> |
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| <occupations size="32"> |
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| <npw>4813</npw> |
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| <occupations size="32"> |
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| </timing_info> |
| <closed DATE=" 3 Mar 2026" TIME="13: 8:38"></closed> |
| </qes:espresso> |
|
|
