QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 10:32: 4 8 Oct 2026 48 1 1 1 16 3 scf from_scratch Fe2S16Ta8 /usr/share/espresso/pseudo /var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-salame-20261008-093224 true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 1.809478800000000e2 Ta_pbe_v1.uspp.F.UPF 5.584500000000000e1 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF 3.206000000000000e1 s_pbe_v1.4.uspp.F.UPF -3.051461327188543e0 5.507618489138300e0 1.741498964415770e1 9.346990464989354e0 5.396496627522874e0 5.805077135423152e0 6.295478460448408e0 1.110989619142473e-1 5.805075969273161e0 -5.608707137889287e-7 1.079290047667399e1 1.741499542728656e1 3.051461876531928e0 5.507617895953269e0 1.741498828449976e1 3.243951908984727e0 5.396505490149426e0 5.805077923061001e0 -9.667649880972977e-6 -5.305595067499313e-6 5.805066809581661e0 7.186628451951805e-7 1.654833167334787e-6 1.741503926798779e1 6.042210310878437e-6 -1.785904571338830e-5 2.603337731889827e-4 -8.626599758916640e-7 -1.073723486751117e-5 1.160976312682926e1 -4.586554277079207e-6 3.598399560613438e0 2.829322884568520e0 6.295470314217029e0 7.305662236291292e0 2.039076139463214e1 9.474658499832946e0 1.799187579856914e0 1.443902939822665e1 -3.179198589881041e0 9.104889022863032e0 8.781025935094094e0 3.179168206486465e0 9.104876715832672e0 2.829316437389901e0 3.116314295330232e0 1.799206375828839e0 2.039076323900483e1 6.295470398120869e0 7.305702280721709e0 1.443903005056011e1 -4.928783678248934e-6 3.598364676836096e0 8.781022961799010e0 -3.179168325917156e0 9.104871450488773e0 2.829319512730196e0 9.474623979260965e0 1.799207529884584e0 2.039076263240275e1 3.116279586919473e0 1.799186330558972e0 1.443902886324518e1 3.179198245194996e0 9.104894559382631e0 8.781028901019246e0 -1.778232283272850e-6 7.269380878355947e0 2.044155587811742e1 6.295474340089565e0 3.634697666813483e0 2.778521787986665e0 6.295474482763887e0 3.634697448739088e0 8.831697591105591e0 -2.062825037641491e-6 7.269381187704115e0 1.438835768136597e1 1.259093982643429e1 0.000000000000000e0 0.000000000000000e0 -6.295469913217144e0 1.090407374721332e1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 2.322007032206145e1 PBE false false false mp 0.000000000000000e0 smearing false 2.250000000000000e1 9.000000000000000e1 ppcg plain 7.000000000000000e-1 5.000000000000000e-6 8 200 false false false false 0.000000000000000e0 false 20 20 Monkhorst-Pack none 1.000000000000000e2 false false none 0.000000000000000e0 2.072233040000000e3 0.000000000000000e0 false false false true false true false false false

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