QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 2:50 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 9.386537097612231E-03 -2.612816616292883E-03 1.223953949535597E-02 1.713944361842620E+00 1.680738411321465E+00 1.680738721573503E+00 1.014082240993360E+01 1.012548202738468E+01 1.347243437035643E+01 5.065742705288121E+00 5.046732481227442E+00 1.676362252000608E+00 3.374898961861696E+00 -3.615575656340134E-02 3.337730314754695E+00 5.044864112103984E+00 1.666023534556866E+00 5.061428220354491E+00 6.723493907086228E+00 3.343637865656828E+00 3.398023285247154E+00 8.421549790309443E+00 5.056765904544203E+00 5.028565967786412E+00 -1.028734254523096E-02 3.372422670763082E+00 3.348575911325632E+00 1.692262932401913E+00 5.044139380205776E+00 5.049977593440716E+00 3.358955930590963E+00 6.775656059924047E+00 3.370071477031736E+00 5.035501966706628E+00 8.441360190097663E+00 5.032419205063978E+00 3.374273487529262E+00 3.333294139388821E+00 6.715553996522822E+00 5.059209944617445E+00 5.069444802280822E+00 8.429054735205126E+00 6.738467639428061E+00 6.734963040045099E+00 6.712713058963872E+00 8.412213260000433E+00 8.417111532856946E+00 8.445793058883357E+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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