QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 4: 1 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 5.309976719212756E-03 -1.176731548789870E-02 -3.932940532320350E-03 1.675846901368922E+00 1.674025889047417E+00 1.701218421566775E+00 1.011772622773667E+01 1.009788551922204E+01 1.349830612428731E+01 5.061296925738636E+00 5.070850674213136E+00 1.697061529502536E+00 3.354660802345887E+00 -1.058588744502608E-02 3.384448340074221E+00 5.067024132766303E+00 1.684768285923183E+00 5.057706972633891E+00 6.764797442507712E+00 3.359147458550270E+00 3.380665179731491E+00 8.421995456662817E+00 5.051376227859676E+00 5.076253679608910E+00 1.559810835899596E-02 3.385699641706649E+00 3.394996511644205E+00 1.685560183886087E+00 5.068376849856514E+00 5.049626614476852E+00 3.376452393855142E+00 6.738193727934858E+00 3.372159495701211E+00 5.066736644195752E+00 8.410354214056241E+00 5.095030195332190E+00 3.351315564370725E+00 3.347381698238887E+00 6.762538198921472E+00 5.070450063139873E+00 5.067283961633175E+00 8.437690353257182E+00 6.740421644760592E+00 6.723697424995675E+00 6.742085573765635E+00 8.413019842294062E+00 8.444243436356517E+00 8.423037362286912E+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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