QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 4:48 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 -2.417292143999717E-03 -1.805709730663415E-02 -3.035743574015888E-02 1.689008174280385E+00 1.670870311203335E+00 1.658286568947394E+00 1.009876115615632E+01 1.009054131770284E+01 1.351318850664482E+01 5.072150383205263E+00 5.055339145336725E+00 1.713130159779941E+00 3.371788586736027E+00 -1.627591253152273E-02 3.399109411166441E+00 5.065673730288284E+00 1.665562157284786E+00 5.051892926702863E+00 6.724106288374130E+00 3.344195409891765E+00 3.387828756661720E+00 8.461899089060951E+00 5.029060709653236E+00 5.066128383145524E+00 -1.229536258453440E-02 3.361121201991210E+00 3.359131914887386E+00 1.668836209548347E+00 5.056406732303046E+00 5.039787125020258E+00 3.375437430897753E+00 6.739703712556839E+00 3.365811073955264E+00 5.038339338830836E+00 8.414916945540856E+00 5.069764631736394E+00 3.379792500555336E+00 3.351853420796008E+00 6.742530183750819E+00 5.069688965162179E+00 5.023942618747860E+00 8.436084363522165E+00 6.728131300969748E+00 6.751435827323058E+00 6.726229567575098E+00 8.391709015523265E+00 8.395060249450891E+00 8.426725017834842E+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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-1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 lattice_symmetry -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 lattice_symmetry -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 lattice_symmetry 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 lattice_symmetry 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 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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