QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 11:30:22 2 Nov 2026 12 1 1 1 3 4 scf from_scratch B6La /usr/share/espresso/pseudo /var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhi-20261030-163030 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_v1.4.uspp.F.UPF 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.551479321263692e0 3.927795750034663e0 3.908898488788406e0 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 0.000000000000000e0 0.000000000000000e0 7.855591500069327e0 1.551479321263692e0 3.927795750034663e0 1.178338725010399e1 3.927795750034663e0 3.927795750034663e0 9.407070821333020e0 3.927795750034663e0 1.551479321263692e0 1.178338725010399e1 3.927795750034663e0 3.927795750034663e0 1.415970367887496e1 3.927795750034663e0 6.304112178805635e0 1.178338725010399e1 6.304112178805635e0 3.927795750034663e0 1.178338725010399e1 0.000000000000000e0 7.855591500069327e0 0.000000000000000e0 1.551479321263692e0 1.178338725010399e1 3.927795750034663e0 3.927795750034663e0 1.178338725010399e1 1.551479321263692e0 3.927795750034663e0 9.407070821333020e0 3.927795750034663e0 3.927795750034663e0 1.178338725010399e1 6.304112178805635e0 3.927795750034663e0 1.415970367887496e1 3.927795750034663e0 6.304112178805635e0 1.178338725010399e1 3.927795750034663e0 0.000000000000000e0 7.855591500069327e0 7.855591500069327e0 1.551479321263692e0 1.178338725010399e1 1.178338725010399e1 3.927795750034663e0 1.178338725010399e1 9.407070821333020e0 3.927795750034663e0 9.407070821333020e0 1.178338725010399e1 3.927795750034663e0 1.178338725010399e1 1.415970367887496e1 3.927795750034663e0 1.415970367887496e1 1.178338725010399e1 6.304112178805635e0 1.178338725010399e1 1.178338725010399e1 7.855591500069327e0 0.000000000000000e0 0.000000000000000e0 9.407070821333020e0 3.927795750034663e0 3.927795750034663e0 1.178338725010399e1 3.927795750034663e0 1.551479321263692e0 1.178338725010399e1 1.551479321263692e0 3.927795750034663e0 1.178338725010399e1 3.927795750034663e0 6.304112178805635e0 1.178338725010399e1 6.304112178805635e0 3.927795750034663e0 1.415970367887496e1 3.927795750034663e0 3.927795750034663e0 7.855591500069327e0 0.000000000000000e0 7.855591500069327e0 9.407070821333020e0 3.927795750034663e0 1.178338725010399e1 1.178338725010399e1 3.927795750034663e0 9.407070821333020e0 1.178338725010399e1 1.551479321263692e0 1.178338725010399e1 1.178338725010399e1 3.927795750034663e0 1.415970367887496e1 1.178338725010399e1 6.304112178805635e0 1.178338725010399e1 1.415970367887496e1 3.927795750034663e0 1.178338725010399e1 7.855591500069327e0 7.855591500069327e0 0.000000000000000e0 9.407070821333020e0 1.178338725010399e1 3.927795750034663e0 1.178338725010399e1 1.178338725010399e1 1.551479321263692e0 1.178338725010399e1 9.407070821333020e0 3.927795750034663e0 1.178338725010399e1 1.178338725010399e1 6.304112178805635e0 1.178338725010399e1 1.415970367887496e1 3.927795750034663e0 1.415970367887496e1 1.178338725010399e1 3.927795750034663e0 7.855591500069327e0 7.855591500069327e0 7.855591500069327e0 9.407070821333020e0 1.178338725010399e1 1.178338725010399e1 1.178338725010399e1 1.178338725010399e1 9.407070821333020e0 1.178338725010399e1 9.407070821333020e0 1.178338725010399e1 1.178338725010399e1 1.178338725010399e1 1.415970367887496e1 1.178338725010399e1 1.415970367887496e1 1.178338725010399e1 1.415970367887496e1 1.178338725010399e1 1.178338725010399e1 1.571118300013866e1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.571118300013866e1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.571118300013866e1 PBE false false false mv 0.000000000000000e0 smearing false 1.500000000000000e1 6.000000000000000e1 davidson plain 3.000000000000000e-1 3.674932250786490e-7 8 200 false false false false 0.000000000000000e0 false 20 20 Monkhorst-Pack none 1.000000000000000e2 false false none 0.000000000000000e0 1.630123759999998e3 0.000000000000000e0 false false false true false true false false false

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1.415970367887496e1 3.927795750034663e0 1.415970367887496e1 1.178338725010399e1 3.927795750034663e0 7.855591500069327e0 7.855591500069327e0 7.855591500069327e0 9.407070821333020e0 1.178338725010399e1 1.178338725010399e1 1.178338725010399e1 1.178338725010399e1 9.407070821333020e0 1.178338725010399e1 9.407070821333020e0 1.178338725010399e1 1.178338725010399e1 1.178338725010399e1 1.415970367887496e1 1.178338725010399e1 1.415970367887496e1 1.178338725010399e1 1.415970367887496e1 1.178338725010399e1 1.178338725010399e1 1.571118300013866e1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.571118300013866e1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.571118300013866e1 1 48 0 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 lattice_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 lattice_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 lattice_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 lattice_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 lattice_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 lattice_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 lattice_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 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