QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 8:51 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 1.141425142298919E-01 7.740431451063567E-03 -2.071073035008931E-02 1.695633124753347E+00 1.608792276662957E+00 1.630080735951619E+00 1.017903321839159E+01 1.007373910450375E+01 1.342195489953280E+01 5.085913608158339E+00 5.122709489823190E+00 1.725922014347501E+00 3.426794257522200E+00 -4.290406342101515E-02 3.289721554914844E+00 5.140603088996717E+00 1.666869973199700E+00 5.041269635319998E+00 6.815950770157207E+00 3.401860208964665E+00 3.396171628555157E+00 8.548554188560573E+00 5.019007610134225E+00 5.108090718223142E+00 3.232175747370616E-03 3.385553512976014E+00 3.456978138951146E+00 1.713953383633805E+00 5.086006771277225E+00 5.116292160349127E+00 3.349636716433265E+00 6.693076782337317E+00 3.311094440842830E+00 4.944013544088455E+00 8.542386393769560E+00 4.992946956438153E+00 3.357783275056445E+00 3.354633497908329E+00 6.758080509231180E+00 5.101735403984169E+00 5.104271583257614E+00 8.392760644040614E+00 6.731178647194177E+00 6.756673036649906E+00 6.726554331714492E+00 8.516939631672116E+00 8.453650589768522E+00 8.467477876493110E+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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