QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 5:12 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 4.452469856622757E-03 1.456724093178620E-02 -2.794123051298624E-02 1.706777087724844E+00 1.691559923842293E+00 1.677315464617090E+00 1.012293745706318E+01 1.015388948891854E+01 1.348474292458777E+01 5.060180495683320E+00 5.046809143517448E+00 1.669103537769241E+00 3.386017610438643E+00 -1.617763967405406E-02 3.371678943495547E+00 5.046463388876529E+00 1.694214675692605E+00 5.061795106383328E+00 6.760259738575896E+00 3.360688624496426E+00 3.365226640466554E+00 8.407320390431201E+00 5.047093880634303E+00 5.062619752393660E+00 1.430501162398522E-02 3.352900138599297E+00 3.386759707843227E+00 1.710781111537802E+00 5.063302593782084E+00 5.090956107135492E+00 3.355704040994796E+00 6.717132510176289E+00 3.336713596443617E+00 5.083760946565206E+00 8.438182062780552E+00 5.054439408376986E+00 3.375617177880648E+00 3.349057877093430E+00 6.786871089250403E+00 5.057931732848699E+00 5.057557068429765E+00 8.439531345508023E+00 6.749742832325366E+00 6.744883870115006E+00 6.725715272961086E+00 8.434725804739335E+00 8.461381452559214E+00 8.451241098090259E+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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