QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 5:38 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 -6.475856980662291E-03 -7.019215073059845E-03 -2.659811615714595E-02 1.670464663682610E+00 1.664176426956373E+00 1.718276381095539E+00 1.012866137184803E+01 1.013500852161926E+01 1.349494377595971E+01 5.034153820176900E+00 5.045577809937326E+00 1.694411107719687E+00 3.347231669170903E+00 1.347371757715132E-02 3.365785045786218E+00 5.048406719710851E+00 1.698598465035044E+00 5.063885166264107E+00 6.733831803302725E+00 3.392234695742981E+00 3.349897401524853E+00 8.437455840092548E+00 5.066697795823587E+00 5.049640226497748E+00 6.163020912212337E-03 3.346683917554535E+00 3.387788117567660E+00 1.681669124837818E+00 5.045611772960509E+00 5.075313207777172E+00 3.357016370909374E+00 6.714037014199702E+00 3.340910509510993E+00 5.066941734766966E+00 8.401619736096499E+00 5.088650610455092E+00 3.330983773759448E+00 3.402384916741767E+00 6.744640727424752E+00 5.053662193484310E+00 5.045192328098115E+00 8.433358923447411E+00 6.739941882424656E+00 6.761502459094076E+00 6.742811664943500E+00 8.428656635685719E+00 8.418945069082682E+00 8.424740227710531E+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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