QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 9: 4 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 6.263320243896074E-02 1.108772100667801E-01 1.710405840352242E-02 1.562630408446334E+00 1.722928306950806E+00 1.623618961981504E+00 1.006103257525960E+01 1.016638298299035E+01 1.359830694374994E+01 5.057499679129623E+00 5.084670296970213E+00 1.845999271065071E+00 3.393074416219557E+00 2.458234270321281E-01 3.423759455080188E+00 4.889121837436197E+00 1.756343735797148E+00 5.091504054237539E+00 6.862517048708350E+00 3.433932956811753E+00 3.357244343133002E+00 8.310136926157258E+00 5.035739970956598E+00 4.975127270460164E+00 -5.485151635761913E-02 3.425939136884502E+00 3.528109645726440E+00 1.722454323774450E+00 4.942495233391574E+00 5.097498670212163E+00 3.483391826519396E+00 6.683036941089727E+00 3.357663750584771E+00 5.056877639685700E+00 8.351654201789687E+00 5.116743429917552E+00 3.358898593820730E+00 3.409966608515910E+00 6.656797217677878E+00 5.014155987558113E+00 5.123744952495156E+00 8.390588716710560E+00 6.903827510251979E+00 6.702892928271951E+00 6.761882704996198E+00 8.513933406815253E+00 8.291800205267341E+00 8.259444023689559E+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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