QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 7:20 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 -1.448705863904083E-03 6.648409983362583E-02 3.081766234905564E-02 1.664152481278391E+00 1.728912245151262E+00 1.523674306860354E+00 1.017610518938398E+01 1.001235213569676E+01 1.346075872702236E+01 4.992013723002795E+00 4.982092004312594E+00 1.750972609881951E+00 3.343811722299811E+00 1.964392309533173E-02 3.367666526302267E+00 5.082534101788187E+00 1.689518438833181E+00 4.982754688829536E+00 6.797133218214289E+00 3.342334596231525E+00 3.282081133394287E+00 8.401545731956071E+00 5.140570555773902E+00 5.103690393479014E+00 -1.976571137489667E-02 3.350526495405992E+00 3.352092472880499E+00 1.802897816179377E+00 5.077142408448553E+00 5.079869634445859E+00 3.428735144283345E+00 6.754190458571131E+00 3.355640976327650E+00 5.044358383262496E+00 8.421757140927266E+00 5.053379611441872E+00 3.411577154271822E+00 3.373271442534683E+00 6.782187747974821E+00 5.050913839523338E+00 5.059947775620034E+00 8.312534783151502E+00 6.792601325507341E+00 6.760296124938007E+00 6.797232048449620E+00 8.261622460758135E+00 8.544210030968777E+00 8.417902759039622E+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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-1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 lattice_symmetry -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 lattice_symmetry -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 lattice_symmetry 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 lattice_symmetry 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 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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