QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13:11:11 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 -2.910502165056883E-02 7.366724368663709E-02 1.238062332372836E-01 1.817036276538628E+00 1.632046088587167E+00 1.665394666811156E+00 9.951917756555316E+00 1.003483592708124E+01 1.357247141717590E+01 5.208140259571084E+00 4.938860741111565E+00 1.629183509480714E+00 3.367831555177022E+00 2.647139299828005E-02 3.293830091630264E+00 5.095557768062107E+00 1.640391939229123E+00 5.054124264733585E+00 6.792269455890506E+00 3.370933354169785E+00 3.329094046795834E+00 8.415459718551308E+00 5.047140716808435E+00 5.020528831000221E+00 -2.445268398858453E-02 3.521376803470589E+00 3.423325744259181E+00 1.657244425041211E+00 5.121342453604096E+00 5.023948435938205E+00 3.481170751180167E+00 6.775579200537345E+00 3.360187954393739E+00 5.097792924908718E+00 8.277390059131349E+00 4.949025710484023E+00 3.257516974028754E+00 3.383832702612741E+00 6.904352017744055E+00 5.266317114976958E+00 5.115776898080663E+00 8.473139288390328E+00 6.570477782910845E+00 6.689377832494870E+00 6.666218298532899E+00 8.367154747843676E+00 8.409929055728671E+00 8.381210249212739E+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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