QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 6: 4 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 -1.184796026359221E-02 3.425031384128865E-02 1.337457320042460E-02 1.674534187223638E+00 1.697114043052386E+00 1.703541884291813E+00 1.012273011812690E+01 1.008130666615018E+01 1.346756524930782E+01 5.050812382111730E+00 5.054083218470375E+00 1.696892271562264E+00 3.373684599850702E+00 -2.523435115676634E-02 3.377511235720604E+00 5.067028204747641E+00 1.695741775129332E+00 5.075913602107786E+00 6.756411920014967E+00 3.379003783520099E+00 3.369000597836084E+00 8.394428731408464E+00 5.063608414124887E+00 5.059414534897388E+00 5.132096229895348E-03 3.346199486278283E+00 3.349897529786000E+00 1.705064973376993E+00 5.054742322345664E+00 5.068368303119595E+00 3.370861677367903E+00 6.741215384768723E+00 3.388057531791498E+00 5.045737974399568E+00 8.427632763472348E+00 5.046754069544009E+00 3.362115748905748E+00 3.364484031237441E+00 6.744850795139161E+00 5.046442768666038E+00 5.079220157948768E+00 8.408910716162454E+00 6.737121712952644E+00 6.732343362556184E+00 6.767996994282856E+00 8.429530690993163E+00 8.445315379833882E+00 8.397743321622585E+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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