QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 16:17: 5 31 Jan 2025 32 1 1 1 1 32 scf from_scratch pwscf /usr/share/espresso/pseudo /var/www/html/data/material-modeling/SrTiO3.cif-QuantumEspresso-farhie-20250131-161126/ true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 8.762000000000000e1 Sr_pbe_v1.uspp.F.UPF 4.786700000000000e1 ti_pbe_v1.4.uspp.F.UPF 1.599900000000000e1 O.pbe-n-kjpaw_psl.0.1.UPF 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 3.689690258331816e0 3.689690258331816e0 3.689690258331816e0 3.689690258331816e0 3.689690258331816e0 0.000000000000000e0 3.689690258331816e0 0.000000000000000e0 3.689690258331816e0 0.000000000000000e0 3.689690258331816e0 3.689690258331816e0 7.379380516663632e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 7.379380516663632e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 7.379380516663632e0 PBE false false false mp 0.000000000000000e0 smearing false 1.500000000000000e1 6.000000000000000e1 davidson plain 7.000000000000000e-1 5.000000000000000e-6 8 100 false false false false 0.000000000000000e0 false 20 20 Monkhorst-Pack none 1.000000000000000e2 false false none 0.000000000000000e0 1.834840000000000e2 0.000000000000000e0 false false false false false false false false false

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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 3 4 5 crystal_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 3 4 5 crystal_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 3 4 5 crystal_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 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