| <?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=" 5Mar2026" TIME="21:20: 8">This run was terminated on: 21:20: 8 5 Mar 2026</created> |
| <job></job> |
| </general_info> |
| <parallel_info> |
| <nprocs>8</nprocs> |
| <nthreads>1</nthreads> |
| <ntasks>1</ntasks> |
| <nbgrp>1</nbgrp> |
| <npool>8</npool> |
| <ndiag>1</ndiag> |
| </parallel_info> |
| <input> |
| <control_variables> |
| <title></title> |
| <calculation>nscf</calculation> |
| <restart_mode>from_scratch</restart_mode> |
| <prefix>diamond</prefix> |
| <pseudo_dir>../pseudos/</pseudo_dir> |
| <outdir>./tmp/</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>high</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="2" alat="4.76636150711855"> |
| <atomic_positions> |
| <atom name="C" index="1">0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00</atom> |
| <atom name="C" index="2">1.685163271635031E+00 1.685163271635031E+00 1.685163271635031E+00</atom> |
| </atomic_positions> |
| <cell> |
| <a1>0.000000000000000E+00 3.370326543270061E+00 3.370326543270061E+00</a1> |
| <a2>3.370326543270061E+00 0.000000000000000E+00 3.370326543270061E+00</a2> |
| <a3>3.370326543270061E+00 3.370326543270061E+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> |
| <nbnd>4</nbnd> |
| <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-14</conv_thr> |
| <mixing_ndim>8</mixing_ndim> |
| <max_nstep>1000</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> |
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| <refold_pos>false</refold_pos> |
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| <cell_control> |
| <cell_dynamics>none</cell_dynamics> |
| <pressure>0.000000000000000E+00</pressure> |
| <wmass>2.402200000000000E+01</wmass> |
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| <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>false</convergence_achieved> |
| <n_scf_steps>1</n_scf_steps> |
| <scf_error>0.000000000000000E+00</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/"> |
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| <pseudo_file>C.upf</pseudo_file> |
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| <atom name="C" index="2">1.685163271635031E+00 1.685163271635031E+00 1.685163271635031E+00</atom> |
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| <space_group>0</space_group> |
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| <symmetry> |
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| <symmetry> |
| <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [1,1,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.500000000000001E-01 -2.500000000000001E-01 -2.499999999999998E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.500000000000001E-01 -2.500000000000001E-01 -2.500000000000001E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name=" 90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.500000000000001E-01 -2.499999999999998E-01 -2.500000000000001E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name=" 90 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.499999999999998E-01 -2.500000000000001E-01 -2.500000000000001E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [1,0,1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.500000000000001E-01 -2.499999999999998E-01 -2.500000000000001E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [-1,0,1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.500000000000001E-01 -2.500000000000001E-01 -2.500000000000001E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name=" 90 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.500000000000001E-01 -2.500000000000001E-01 -2.499999999999998E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name=" 90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.499999999999998E-01 -2.500000000000001E-01 -2.500000000000001E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.499999999999998E-01 -2.500000000000001E-01 -2.500000000000001E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="180 deg rotation - cart. axis [0,1,-1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.500000000000001E-01 -2.500000000000001E-01 -2.500000000000001E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name=" 90 deg rotation - cart. axis [-1,0,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.500000000000001E-01 -2.500000000000001E-01 -2.499999999999998E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name=" 90 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.500000000000001E-01 -2.499999999999998E-01 -2.500000000000001E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="120 deg rotation - cart. axis [-1,-1,-1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="120 deg rotation - cart. axis [-1,1,1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="120 deg rotation - cart. axis [1,1,-1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="inversion" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.500000000000001E-01 -2.500000000000001E-01 -2.500000000000001E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="inv. 180 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.500000000000001E-01 -2.500000000000001E-01 -2.499999999999998E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="inv. 180 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.500000000000001E-01 -2.499999999999998E-01 -2.500000000000001E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="inv. 180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 |
| 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| -2.499999999999998E-01 -2.500000000000001E-01 -2.500000000000001E-01 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 2 1 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="inv. 180 deg rotation - cart. axis [1,1,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="inv. 180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="inv. 90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="inv. 90 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="inv. 180 deg rotation - cart. axis [1,0,1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="inv. 180 deg rotation - cart. axis [-1,0,1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="inv. 90 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="inv. 90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
| </symmetry> |
| <symmetry> |
| <info name="inv. 180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info> |
| <rotation rank="2" dims=" 3 3"> |
| -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 |
| 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 |
| 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 |
| </rotation> |
| <fractional_translation> |
| 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 |
| </fractional_translation> |
| <equivalent_atoms size="2" nat="2"> |
| 1 2 |
| </equivalent_atoms> |
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| </partial> |
| </timing_info> |
| <closed DATE=" 5 Mar 2026" TIME="21:20: 8"></closed> |
| </qes:espresso> |
|
|
