QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 6:17 3 Mar 2026 8 1 1 1 1 8 scf from_scratch diamond ../../../../pseudos ./ false true true low 10000000 1 5.000000000000000E-05 5.000000000000000E-04 5.000000000000000E-01 low 100000 false false 1.201100000000000E+01 C.upf 5.046518630800081E-03 1.681158553120202E-02 1.554942041287334E-03 1.705297929774318E+00 1.675387933846614E+00 1.711796075526511E+00 1.015442249119059E+01 1.010412295778678E+01 1.347288737294002E+01 5.082954792532230E+00 5.085339393870427E+00 1.675282646294819E+00 3.362386157578136E+00 -5.324957355567391E-03 3.344920105120821E+00 5.038129800628428E+00 1.666187758442609E+00 5.040980535274998E+00 6.739997625846056E+00 3.374752554593796E+00 3.399626750439078E+00 8.406950186942771E+00 5.074090803904173E+00 5.051446003339027E+00 -9.347286470234111E-04 3.383078777829089E+00 3.349110166300864E+00 1.692389765669347E+00 5.058635297276275E+00 5.064795786587931E+00 3.375791033013724E+00 6.787051523328287E+00 3.358274998546449E+00 5.045455418261460E+00 8.414040694735300E+00 5.044992810206795E+00 3.358281666575729E+00 3.392795693591965E+00 6.767496715057160E+00 5.044704264620954E+00 5.039760565734932E+00 8.434724806947422E+00 6.730217572111433E+00 6.752613753118073E+00 6.744487764561665E+00 8.397172931563308E+00 8.455059954060157E+00 8.459753513538919E+00 0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00 PBE false false false 0.000000000000000E+00 fixed false 3.000000000000000E+01 1.200000000000000E+02 davidson plain 7.000000000000000E-01 5.000000000000000E-11 8 100 100 false false false false 0.000000000000000E+00 false 20 20 4 16 false Monkhorst-Pack none 1.000000000000000E+02 false false none 0.000000000000000E+00 1.921760000000000E+02 all false false false false false false

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0.000000000000000E+00 lattice_symmetry 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 lattice_symmetry -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 lattice_symmetry 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 lattice_symmetry 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 lattice_symmetry 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 -1.000000000000000E+00 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