QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 17:52: 7 31 Aug 2023 8 1 1 1 1 8 scf from_scratch pwscf /usr/share/espresso/pseudo /var/www/html/data/material_modeling/SrTiO3.cif-QuantumEspresso-farhie-20230831-175152/ 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 3.684021079957939e0 3.684021079957939e0 3.684021079957939e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 3.684021079957939e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 3.684021079957939e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 3.684021079957939e0 7.368042159915878e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 7.368042159915878e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 7.368042159915878e0 PBE false false false mp 0.000000000000000e0 smearing false 2.500000000000000e1 1.000000000000000e2 davidson plain 7.000000000000000e-1 5.000000000000000e-6 8 100 false false false false 0.000000000000000e0 false 20 20 30 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.666666666666700e-1 0.000000000000000e0 0.000000000000000e0 3.333333333333300e-1 0.000000000000000e0 0.000000000000000e0 5.000000000000000e-1 0.000000000000000e0 1.666666666666700e-1 5.000000000000000e-1 0.000000000000000e0 3.333333333333300e-1 5.000000000000000e-1 0.000000000000000e0 5.000000000000000e-1 5.000000000000000e-1 0.000000000000000e0 4.000000000000000e-1 4.000000000000000e-1 0.000000000000000e0 3.000000000000000e-1 3.000000000000000e-1 0.000000000000000e0 2.000000000000000e-1 2.000000000000000e-1 0.000000000000000e0 1.000000000000000e-1 1.000000000000000e-1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 7.142857142857000e-2 7.142857142857000e-2 7.142857142857000e-2 1.428571428571400e-1 1.428571428571400e-1 1.428571428571400e-1 2.142857142857100e-1 2.142857142857100e-1 2.142857142857100e-1 2.857142857142900e-1 2.857142857142900e-1 2.857142857142900e-1 3.571428571428600e-1 3.571428571428600e-1 3.571428571428600e-1 4.285714285714300e-1 4.285714285714300e-1 4.285714285714300e-1 5.000000000000000e-1 5.000000000000000e-1 5.000000000000000e-1 4.166666666666700e-1 5.000000000000000e-1 4.166666666666700e-1 3.333333333333300e-1 5.000000000000000e-1 3.333333333333300e-1 2.500000000000000e-1 5.000000000000000e-1 2.500000000000000e-1 1.666666666666700e-1 5.000000000000000e-1 1.666666666666700e-1 8.333333333333000e-2 5.000000000000000e-1 8.333333333333000e-2 0.000000000000000e0 5.000000000000000e-1 0.000000000000000e0 5.000000000000000e-1 5.000000000000000e-1 0.000000000000000e0 5.000000000000000e-1 5.000000000000000e-1 1.250000000000000e-1 5.000000000000000e-1 5.000000000000000e-1 2.500000000000000e-1 5.000000000000000e-1 5.000000000000000e-1 3.750000000000000e-1 5.000000000000000e-1 5.000000000000000e-1 5.000000000000000e-1 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 0.000000000000000e0 1 2 4 3 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 0.000000000000000e0 1 2 4 3 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 0.000000000000000e0 1 2 4 3 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 0.000000000000000e0 1 2 4 3 5 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 5 4 3 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 5 4 3 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 5 4 3 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 5 4 3 crystal_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 3 5 4 crystal_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 3 5 4 crystal_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 3 5 4 crystal_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 3 5 4 crystal_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 5 3 4 crystal_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 5 3 4 crystal_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 5 3 4 crystal_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 5 3 4 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 4 5 3 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 4 5 3 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 4 5 3 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 4 5 3 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 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 0.000000000000000e0 1 2 4 3 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 0.000000000000000e0 1 2 4 3 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 0.000000000000000e0 1 2 4 3 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 0.000000000000000e0 1 2 4 3 5 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 5 4 3 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 5 4 3 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 5 4 3 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 5 4 3 crystal_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 3 5 4 crystal_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 3 5 4 crystal_symmetry -1.000000000000000e0 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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 4 5 3 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 4 5 3 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 4 5 3 false 2.500000000000000e1 1.000000000000000e2 19213 19213 2440 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 PBE false false false 0.000000000000000e0 0.000000000000000e0 -1.575158915034228e2 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