QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 4:11 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 -1.559963616171873E-02 -6.073312202770116E-03 7.803273555326626E-03 1.674510418676538E+00 1.669625555216888E+00 1.689768289700043E+00 1.011560881012673E+01 1.010139977523763E+01 1.347240481654946E+01 5.059874914701108E+00 5.028124978361030E+00 1.658566058216424E+00 3.356749909496020E+00 -4.033566585480844E-03 3.376201839095581E+00 5.083369998238349E+00 1.701370686738566E+00 5.052467406242216E+00 6.740293720983563E+00 3.351381478338888E+00 3.369976690049080E+00 8.420361486335331E+00 5.061588303355940E+00 5.039857407201239E+00 9.814226735890528E-03 3.399291105227420E+00 3.368271268677665E+00 1.692754520148646E+00 5.068531637704237E+00 5.047907838355049E+00 3.374561271785300E+00 6.740891037120802E+00 3.372172348367314E+00 5.040882038614366E+00 8.426279519202399E+00 5.064900610214277E+00 3.397749177432431E+00 3.388454128987854E+00 6.781342326570684E+00 5.040989039080698E+00 5.071974277354643E+00 8.429281005804810E+00 6.782034353271795E+00 6.725378451390876E+00 6.724784632230304E+00 8.414489464640381E+00 8.385680531737181E+00 8.415881014053264E+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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