QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 21:44:15 3 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 5.886024446678118e0 0.000000000000000e0 0.000000000000000e0 1.765807334003436e1 -1.320691793978458e-2 3.689419243637599e0 2.968910730904442e0 9.376282836392779e0 1.833272095267586e0 1.474095962426068e1 3.100481211577999e0 9.036735177124934e0 2.968910730904442e0 6.302215460694348e0 7.203463081668375e0 1.474095962426068e1 -3.087274293638215e0 9.059610229849415e0 2.968910730904442e0 3.188527331176564e0 1.856147148181040e0 1.474095962426068e1 6.302215460694348e0 7.203463081668375e0 2.057518705580803e1 -3.087274293638215e0 9.059610229849415e0 8.803138162451793e0 3.188527331176564e0 1.856147148181040e0 2.057518705580803e1 -1.320691793978458e-2 3.689419243637599e0 8.803138162451793e0 9.376282836392779e0 1.833272095267586e0 2.057518705580803e1 3.100481211577999e0 9.036735177124934e0 8.803138162451793e0 -6.289008542754564e-4 7.262284646275975e0 2.067171785673355e1 6.288379641900288e0 3.630597679029999e0 8.918566224623573e0 6.289637443608839e0 3.630597679029999e0 2.872379929978921e0 6.289008542754564e-4 7.262284646275975e0 1.464442882333516e1 1.257801708550913e1 0.000000000000000e0 0.000000000000000e0 -6.289008542754563e0 1.089288232528560e1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 2.354409778671247e1 PBE false false false mp 0.000000000000000e0 smearing false 1.500000000000000e1 6.000000000000000e1 davidson plain 7.000000000000000e-1 5.000000000000000e-6 8 100 false false false false 0.000000000000000e0 false 20 20 Monkhorst-Pack none 1.000000000000000e2 false false none 0.000000000000000e0 1.366087047999999e3 0.000000000000000e0 false false false false false false false false false

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