| <?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: 6:17">This run was terminated on: 13: 6:17 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">5.046518630800081E-03 1.681158553120202E-02 1.554942041287334E-03</atom> |
| <atom name="C" index="2">1.705297929774318E+00 1.675387933846614E+00 1.711796075526511E+00</atom> |
| <atom name="C" index="3">1.015442249119059E+01 1.010412295778678E+01 1.347288737294002E+01</atom> |
| <atom name="C" index="4">5.082954792532230E+00 5.085339393870427E+00 1.675282646294819E+00</atom> |
| <atom name="C" index="5">3.362386157578136E+00 -5.324957355567391E-03 3.344920105120821E+00</atom> |
| <atom name="C" index="6">5.038129800628428E+00 1.666187758442609E+00 5.040980535274998E+00</atom> |
| <atom name="C" index="7">6.739997625846056E+00 3.374752554593796E+00 3.399626750439078E+00</atom> |
| <atom name="C" index="8">8.406950186942771E+00 5.074090803904173E+00 5.051446003339027E+00</atom> |
| <atom name="C" index="9">-9.347286470234111E-04 3.383078777829089E+00 3.349110166300864E+00</atom> |
| <atom name="C" index="10">1.692389765669347E+00 5.058635297276275E+00 5.064795786587931E+00</atom> |
| <atom name="C" index="11">3.375791033013724E+00 6.787051523328287E+00 3.358274998546449E+00</atom> |
| <atom name="C" index="12">5.045455418261460E+00 8.414040694735300E+00 5.044992810206795E+00</atom> |
| <atom name="C" index="13">3.358281666575729E+00 3.392795693591965E+00 6.767496715057160E+00</atom> |
| <atom name="C" index="14">5.044704264620954E+00 5.039760565734932E+00 8.434724806947422E+00</atom> |
| <atom name="C" index="15">6.730217572111433E+00 6.752613753118073E+00 6.744487764561665E+00</atom> |
| <atom name="C" index="16">8.397172931563308E+00 8.455059954060157E+00 8.459753513538919E+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>12</n_scf_steps> |
| <scf_error>1.442885794964339E-11</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">5.046518630800081E-03 1.681158553120202E-02 1.554942041287334E-03</atom> |
| <atom name="C" index="2">1.705297929774318E+00 1.675387933846614E+00 1.711796075526511E+00</atom> |
| <atom name="C" index="3">1.015442249119059E+01 1.010412295778678E+01 1.347288737294002E+01</atom> |
| <atom name="C" index="4">5.082954792532230E+00 5.085339393870427E+00 1.675282646294819E+00</atom> |
| <atom name="C" index="5">3.362386157578136E+00 -5.324957355567391E-03 3.344920105120821E+00</atom> |
| <atom name="C" index="6">5.038129800628428E+00 1.666187758442609E+00 5.040980535274998E+00</atom> |
| <atom name="C" index="7">6.739997625846056E+00 3.374752554593796E+00 3.399626750439078E+00</atom> |
| <atom name="C" index="8">8.406950186942771E+00 5.074090803904173E+00 5.051446003339027E+00</atom> |
| <atom name="C" index="9">-9.347286470234111E-04 3.383078777829089E+00 3.349110166300864E+00</atom> |
| <atom name="C" index="10">1.692389765669347E+00 5.058635297276275E+00 5.064795786587931E+00</atom> |
| <atom name="C" index="11">3.375791033013724E+00 6.787051523328287E+00 3.358274998546449E+00</atom> |
| <atom name="C" index="12">5.045455418261460E+00 8.414040694735300E+00 5.044992810206795E+00</atom> |
| <atom name="C" index="13">3.358281666575729E+00 3.392795693591965E+00 6.767496715057160E+00</atom> |
| <atom name="C" index="14">5.044704264620954E+00 5.039760565734932E+00 8.434724806947422E+00</atom> |
| <atom name="C" index="15">6.730217572111433E+00 6.752613753118073E+00 6.744487764561665E+00</atom> |
| <atom name="C" index="16">8.397172931563308E+00 8.455059954060157E+00 8.459753513538919E+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"> |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
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| <symmetry> |
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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="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info> |
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| <symmetry> |
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| </rotation> |
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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> |
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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>-3.471213704830983E+01</etxc> |
| <ewald>-1.022772184108598E+02</ewald> |
| </total_energy> |
| <band_structure> |
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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>4.956814717751229E-01</highestOccupiedLevel> |
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| </starting_k_points> |
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| <ks_energies> |
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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: 6:17"></closed> |
| </qes:espresso> |
|
|
