QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 4:36 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 -5.091051321556439E-03 1.355958344027535E-02 2.839043365332271E-02 1.686563457229875E+00 1.715939642195905E+00 1.659083131051267E+00 1.007879034994337E+01 1.010992991346750E+01 1.348856393557142E+01 5.054871965225150E+00 5.016420813011758E+00 1.683479144145033E+00 3.345675636721131E+00 1.265497708668187E-02 3.377254240435547E+00 5.037728652594741E+00 1.675452591444673E+00 5.035473571820139E+00 6.739468611957771E+00 3.388376111543471E+00 3.351699015035464E+00 8.435341442699622E+00 5.045469389693977E+00 5.040506681397849E+00 -2.022580672305609E-03 3.350763293025137E+00 3.359864082069710E+00 1.662526657367179E+00 5.092617730473187E+00 5.056156190970865E+00 3.357103641915557E+00 6.744696709498974E+00 3.368203845120024E+00 5.051314086176674E+00 8.437422412594030E+00 5.069804627489044E+00 3.360301518854111E+00 3.359445149908129E+00 6.735455351461606E+00 5.011989800878290E+00 5.026856845129134E+00 8.451646524119862E+00 6.771738459803699E+00 6.735946976140379E+00 6.751548422767367E+00 8.431698119510243E+00 8.483998758917197E+00 8.446973243585807E+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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