QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 14:54:25 22 Oct 2026 83 1 1 1 1 83 scf from_scratch Fe16O24 /usr/share/espresso/pseudo /var/lib/material-modelling/data/Fe2O3_orthorombic_01.cif-QuantumEspresso-stefanss-20261021-171558 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 1.599900000000000e1 O.pbe-n-kjpaw_psl.0.1.UPF 1.730813486350018e0 8.992683861951663e0 1.558426902762386e1 8.124745091277372e0 7.925040135881303e0 6.517817560802384e0 3.196965802463677e0 5.338218630351803e-1 6.517817560802384e0 6.658592775163713e0 1.638390213479779e1 1.558426902762386e1 1.751391892554279e0 1.436198035121568e1 1.122100299419061e0 8.104166685073112e0 2.555743646617290e0 1.018855176624053e1 3.176387396259416e0 5.903118352299193e0 1.018855176624053e1 6.679171181367974e0 1.101460564553377e1 1.122100299419061e0 1.849996756151787e0 2.701303743902204e0 1.580840984086410e1 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