QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 6:52 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 3.643709964684048E-02 7.535202766563648E-02 1.114113563152784E-02 1.725357956437499E+00 1.680075992244699E+00 1.766806082413031E+00 1.007263372679395E+01 1.021307813821769E+01 1.347902952460831E+01 4.974376613888897E+00 5.062752274199335E+00 1.646553235592430E+00 3.417984119816526E+00 -3.699841743418188E-02 3.345031602957626E+00 4.948368372120589E+00 1.659521216819006E+00 4.918075764058647E+00 6.650858799046973E+00 3.413435800785135E+00 3.414874950195992E+00 8.449936292079164E+00 5.000670204124329E+00 5.052784964542584E+00 -2.042343667203969E-04 3.304656777272036E+00 3.455556868866427E+00 1.734902501965764E+00 5.042962953289343E+00 5.057014012594992E+00 3.382140130678658E+00 6.624903483814848E+00 3.356313610924818E+00 5.016826902988951E+00 8.369032719142032E+00 5.039553729435681E+00 3.472240593254750E+00 3.406657062453816E+00 6.708271919518189E+00 5.087950545579113E+00 5.134821762074387E+00 8.478235476736632E+00 6.744033627256536E+00 6.703977075398380E+00 6.780236600261273E+00 8.448123732374839E+00 8.476566444389885E+00 8.461825366396713E+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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