QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 4:24 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 -1.434552819993609E-02 2.842030670436452E-03 6.458251951920654E-03 1.720617759236172E+00 1.703123676339258E+00 1.674261369724949E+00 1.009400203612183E+01 1.012027553792363E+01 1.345635735868358E+01 5.090099361124117E+00 5.077777994468370E+00 1.676297133955278E+00 3.337952986924141E+00 2.558447990857696E-02 3.368162048244649E+00 5.078881144608028E+00 1.655032952854273E+00 5.044163260047800E+00 6.740752166792804E+00 3.371214342169101E+00 3.361821532833136E+00 8.437586501909374E+00 5.035314704293253E+00 5.052799224104318E+00 2.273257976938670E-03 3.380048022643700E+00 3.383774109849880E+00 1.663910613427631E+00 5.026499250207537E+00 5.079634399074174E+00 3.376606362302335E+00 6.726508729632606E+00 3.399639061682445E+00 5.057675740202083E+00 8.448101830968417E+00 5.056765720800741E+00 3.409269029444491E+00 3.403497672028948E+00 6.735948334678562E+00 5.073849836469851E+00 5.067685644321982E+00 8.451679732082052E+00 6.722418664544509E+00 6.753617568875473E+00 6.760654399229807E+00 8.392580984551396E+00 8.403455998835517E+00 8.387280440890834E+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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