QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 14:45: 6 1 Jun 2026 16 1 1 1 8 2 scf from_scratch pwscf /usr/share/espresso/pseudo /var/lib/material-modelling/data/MnNb4S8.cif-QuantumEspresso-Dhami-20260601-112050 true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 5.493804400000000e1 mn_pbe_v1.5.uspp.F.UPF 9.290637000000000e1 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF 3.206000000000000e1 s_pbe_v1.4.uspp.F.UPF 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.177204889335624e1 5.031206834203651e-3 1.075563200801422e1 5.886024446678118e0 3.265882136252445e0 5.382173156965504e0 1.765807334003436e1 -3.028157613336322e0 5.519423474257255e0 5.886024446678118e0 6.283977335920360e0 1.372503172917499e-1 1.765807334003436e1 3.023126406502119e0 5.510709168340469e0 5.886024446678118e0 9.317166156090884e0 5.373458851048720e0 1.765807334003436e1 0.000000000000000e0 0.000000000000000e0 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