QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 14:42: 5 28 Sep 2023 8 1 1 1 1 8 scf from_scratch pwscf /usr/share/espresso/pseudo /var/www/html/data/material_modeling/1000057.cif-QuantumEspresso-farhie-20230928-144147/ true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 1.389054700000000e2 La.paw.z_11.atompaw.wentzcovitch.v1.2.upf 1.081000000000000e1 B_pbe_v1.01.uspp.F.UPF 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.551479321263692e0 3.927795750034663e0 3.927795750034663e0 3.927795750034663e0 3.927795750034663e0 1.551479321263692e0 3.927795750034663e0 1.551479321263692e0 3.927795750034663e0 3.927795750034663e0 3.927795750034663e0 6.304112178805635e0 3.927795750034663e0 6.304112178805635e0 3.927795750034663e0 6.304112178805635e0 3.927795750034663e0 3.927795750034663e0 7.855591500069327e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 7.855591500069327e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 7.855591500069327e0 PBE false false false mp 0.000000000000000e0 smearing false 1.000000000000000e1 4.000000000000000e1 davidson plain 7.000000000000000e-1 5.000000000000000e-6 8 100 false false false false 0.000000000000000e0 false 20 20 29 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 4.000000000000000e-1 5.000000000000000e-1 4.000000000000000e-1 3.000000000000000e-1 5.000000000000000e-1 3.000000000000000e-1 2.000000000000000e-1 5.000000000000000e-1 2.000000000000000e-1 1.000000000000000e-1 5.000000000000000e-1 1.000000000000000e-1 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 2.037654700000000e2 0.000000000000000e0 false false false false false false false false false

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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 3 6 7 4 2 5 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 4 2 3 7 5 6 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 6 2 5 7 3 4 crystal_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 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