QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 3:26 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 4.911073046632878E-03 1.477431103058948E-02 -2.337498069057239E-02 1.660210255267277E+00 1.695026534906494E+00 1.690775465753889E+00 1.011571324166951E+01 1.011752653515458E+01 1.346845554565937E+01 5.059878765204807E+00 5.061028073503264E+00 1.671663983461162E+00 3.405584565919347E+00 8.954144478720736E-03 3.347814164236528E+00 5.067896871462425E+00 1.666744454683167E+00 5.070363549776356E+00 6.762547358525310E+00 3.354817889470818E+00 3.388531707979715E+00 8.433616773036098E+00 5.071024492002995E+00 5.091333998884749E+00 -4.637163326222896E-03 3.356082988431435E+00 3.353517151086598E+00 1.669746688749857E+00 5.054032795277932E+00 5.061936644405667E+00 3.375555235923196E+00 6.756284573156954E+00 3.370572237762503E+00 5.082957619562130E+00 8.420815054729339E+00 5.106893553714485E+00 3.382149936920085E+00 3.354128607368160E+00 6.720416139957437E+00 5.064607213677007E+00 5.051266971795568E+00 8.439308997880801E+00 6.749595970238639E+00 6.739276808245087E+00 6.724650993141162E+00 8.397189880328808E+00 8.417378434347317E+00 8.441999935754271E+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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