QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 17:51: 1 15 Jan 2025 32 1 1 1 1 32 scf from_scratch pwscf /usr/share/espresso/pseudo /var/www/html/data/material-modeling/PbTiO3.cif-QuantumEspresso-farhie-20250115-175038/ true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 2.072000000000000e2 Pb.pbe-dn-kjpaw_psl.0.2.2.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 3.680241627708687e0 3.680241627708687e0 4.256305739539607e0 3.680241627708687e0 3.680241627708687e0 9.300816245660625e-1 3.680241627708687e0 0.000000000000000e0 4.894751600470548e0 0.000000000000000e0 3.680241627708687e0 4.894751600470548e0 7.360483255417375e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 7.360483255417375e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 7.882047665814087e0 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 39 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 0.000000000000000e0 0.000000000000000e0 1.556381363382114e-1 0.000000000000000e0 0.000000000000000e0 3.112762726764134e-1 0.000000000000000e0 0.000000000000000e0 4.669144090146248e-1 0.000000000000000e0 1.250000000000000e-1 4.669144090146248e-1 0.000000000000000e0 2.500000000000000e-1 4.669144090146248e-1 0.000000000000000e0 3.750000000000000e-1 4.669144090146248e-1 0.000000000000000e0 5.000000000000000e-1 4.669144090146248e-1 1.250000000000000e-1 5.000000000000000e-1 4.669144090146248e-1 2.500000000000000e-1 5.000000000000000e-1 4.669144090146248e-1 3.750000000000000e-1 5.000000000000000e-1 4.669144090146248e-1 5.000000000000000e-1 5.000000000000000e-1 4.669144090146248e-1 4.166666666666700e-1 4.166666666666700e-1 4.669144090146248e-1 3.333333333333300e-1 3.333333333333300e-1 4.669144090146248e-1 2.500000000000000e-1 2.500000000000000e-1 4.669144090146248e-1 1.666666666666700e-1 1.666666666666700e-1 4.669144090146248e-1 8.333333333333000e-2 8.333333333333000e-2 4.669144090146248e-1 0.000000000000000e0 0.000000000000000e0 4.669144090146248e-1 0.000000000000000e0 5.000000000000000e-1 0.000000000000000e0 0.000000000000000e0 5.000000000000000e-1 1.167286022536562e-1 0.000000000000000e0 5.000000000000000e-1 2.334572045073124e-1 0.000000000000000e0 5.000000000000000e-1 3.501858067609685e-1 0.000000000000000e0 5.000000000000000e-1 4.669144090146248e-1 5.000000000000000e-1 5.000000000000000e-1 0.000000000000000e0 5.000000000000000e-1 5.000000000000000e-1 1.167286022536562e-1 5.000000000000000e-1 5.000000000000000e-1 2.334572045073124e-1 5.000000000000000e-1 5.000000000000000e-1 3.501858067609685e-1 5.000000000000000e-1 5.000000000000000e-1 4.669144090146248e-1 none 1.000000000000000e2 false false none 0.000000000000000e0 3.030640000000000e2 0.000000000000000e0 false false false false false false false false false

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