QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 8:10 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 1.325374032754523E-02 -8.820649934794107E-02 1.875819053664562E-02 1.732417512357684E+00 1.572134839114608E+00 1.706369202934179E+00 1.018057835775052E+01 1.004240290593081E+01 1.357612726234169E+01 5.079244741440827E+00 5.015521426828868E+00 1.682001620324291E+00 3.401979086144905E+00 4.308881206286070E-03 3.400869575774411E+00 5.003295178276877E+00 1.694764635998544E+00 4.975343810030627E+00 6.734347471425910E+00 3.319082401174287E+00 3.328628033248643E+00 8.495892670886869E+00 5.117358123667380E+00 5.090022932977435E+00 -6.192515892830405E-02 3.352388778238754E+00 3.439099209959717E+00 1.693197453409859E+00 5.186976734896623E+00 5.077787696270120E+00 3.381214144571044E+00 6.723128711518814E+00 3.377897209694897E+00 5.046846019446452E+00 8.465960287929134E+00 5.109726967174475E+00 3.325767393171935E+00 3.294856567029928E+00 6.636555317490570E+00 5.084288740819946E+00 4.992937985505194E+00 8.303765136333151E+00 6.762682289406690E+00 6.881985664491268E+00 6.740308904425946E+00 8.473351881611745E+00 8.430455396329506E+00 8.420210113214827E+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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