QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 6:27 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 -1.158002795210974E-02 -7.326497645513529E-03 5.402072961233568E-03 1.691483586134954E+00 1.697607951949747E+00 1.723150629071397E+00 1.010763579486120E+01 1.009589398128608E+01 1.345524079470497E+01 5.041677230525467E+00 5.054863797360118E+00 1.719075497515970E+00 3.360545101688789E+00 4.228979378633860E-03 3.370016189858180E+00 5.077947184537009E+00 1.732915370933974E+00 5.045457840548847E+00 6.731404010239071E+00 3.390058318462949E+00 3.383212419216795E+00 8.460714054755201E+00 5.066524449872704E+00 5.048700169930682E+00 1.116175861916759E-02 3.391277998781814E+00 3.385831403712650E+00 1.694749358679085E+00 5.075647036659193E+00 5.077586290631944E+00 3.396445557108952E+00 6.752911915425139E+00 3.367168463598781E+00 5.058262293282414E+00 8.448616059133071E+00 5.040051959651137E+00 3.377293453436599E+00 3.362893511334935E+00 6.741196273655643E+00 5.079649045219101E+00 5.059101055426861E+00 8.426693867618779E+00 6.714955518519433E+00 6.754755223798081E+00 6.752850958411915E+00 8.466695933618736E+00 8.420000178331726E+00 8.429957685023005E+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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