QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 18: 8:52 21 Oct 2026 39 1 1 1 3 13 scf from_scratch H4Ni2O4 /usr/share/espresso/pseudo /var/lib/material-modelling/data/NiHO2.cif-QuantumEspresso-stefanss-20261021-171424 true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 5.869340000000000e1 ni_pbe_v1.4.uspp.F.UPF 1.008000000000000e0 H.pbe-rrkjus_psl.1.0.0.UPF 1.599900000000000e1 O.pbe-n-kjpaw_psl.0.1.UPF -4.942989592345597e-1 2.973839045363695e0 6.331942604221856e0 4.650694172185577e0 5.862875301651451e-6 6.332483036413771e0 1.250078600458208e0 -1.094019145329597e-5 2.693011550456246e0 8.053068450412065e0 1.193910068277315e-5 9.967330472148452e0 6.396692094551439e0 2.973855010525886e0 2.692675327927509e0 2.906317814358625e0 2.973838640962303e0 9.967581877343648e0 1.241310532400095e0 -4.368838930261071e-5 4.545856198522026e0 8.061688767587507e0 3.974018451043010e-5 8.114614154816877e0 6.386970761708664e0 2.973870588105250e0 4.545688771810946e0 2.916292550404028e0 2.973824997706602e0 8.114878824944606e0 1.029367419414153e1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 5.947692521809913e0 0.000000000000000e0 -9.905438152927239e-1 0.000000000000000e0 1.266121256292448e1 PBE false false false mp 0.000000000000000e0 smearing false 2.250000000000000e1 9.000000000000000e1 davidson 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 1.854148000000000e2 0.000000000000000e0 false false false true false true false false false

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