QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 3:50 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 -1.497647141294974E-02 -2.168204507803346E-03 9.542876522341046E-03 1.701523670861672E+00 1.662480954067647E+00 1.678842111573998E+00 1.010200444723387E+01 1.009863347967363E+01 1.351466840039830E+01 5.063142851601534E+00 5.031662552978389E+00 1.702508345779713E+00 3.410429477609108E+00 1.951076572696071E-02 3.341614606490606E+00 5.046339108651669E+00 1.709104419726301E+00 5.042116791673868E+00 6.749040046894844E+00 3.384964999666587E+00 3.352810090363160E+00 8.424691477838030E+00 4.994238730832287E+00 5.036131685581121E+00 -4.772846329672714E-03 3.346746852888771E+00 3.401174640436080E+00 1.658137513613932E+00 5.047174170811200E+00 5.057960445267131E+00 3.397562655439352E+00 6.713519213091219E+00 3.392307146877385E+00 5.055683183254638E+00 8.407268518679153E+00 5.064222296488823E+00 3.374088220672748E+00 3.358984082497131E+00 6.741972143457742E+00 5.048208434732164E+00 5.057634973345683E+00 8.438328800353936E+00 6.770624449292324E+00 6.717261752411577E+00 6.780961564091871E+00 8.388927230976556E+00 8.422948021448613E+00 8.436933927967607E+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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