QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 15:23:49 30 Sep 2026 16 1 1 1 8 2 scf from_scratch pwscf /usr/share/espresso/pseudo /var/lib/material-modelling/data/icsd_631727_alpha_Fe.cif-QuantumEspresso-herculesd-20260930-151542 true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 5.584500000000000e1 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 2.703064248664702e0 2.703064248664702e0 2.703064248664702e0 5.406128497329403e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 5.406128497329403e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 5.406128497329403e0 PBE false false false mp 0.000000000000000e0 smearing false 7.500000000000000e0 3.000000000000000e1 davidson plain 7.000000000000000e-1 5.000000000000000e-6 8 100 false false false false 0.000000000000000e0 false 20 20 300 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 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