QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 7: 6 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 5.950101546318692E-02 -3.034343880775144E-02 7.468541934713176E-02 1.696365542849741E+00 1.802813509206867E+00 1.646091982139406E+00 1.020939449718703E+01 1.012219952815934E+01 1.344437610193802E+01 5.028057455405718E+00 5.037328746128684E+00 1.709209992866086E+00 3.399967013988968E+00 -3.252407649733662E-02 3.368945832341892E+00 5.176938934098645E+00 1.783100772442491E+00 5.080225773500985E+00 6.742807560195846E+00 3.377131327619570E+00 3.405107965785544E+00 8.367832409215467E+00 5.040898671445455E+00 4.960894799108979E+00 2.263267088801015E-02 3.407017229804107E+00 3.342933835234424E+00 1.774395385847219E+00 4.985998964655836E+00 4.972471782537276E+00 3.383051111553273E+00 6.800014945655709E+00 3.465791401974100E+00 5.029474839072538E+00 8.486968684460743E+00 5.053306692600514E+00 3.360539988074331E+00 3.420422795603903E+00 6.777634422721057E+00 4.966121323321088E+00 5.139197512473524E+00 8.504056184497172E+00 6.705188809902806E+00 6.763091883512383E+00 6.768660527663721E+00 8.440594404770932E+00 8.394618563318346E+00 8.387740817371411E+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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