QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 12: 1:22 30 Jun 2026 16 1 1 1 8 2 scf from_scratch pwscf /usr/share/espresso/pseudo /var/lib/material-modelling/data/Ramakrishna_182_p6322_Ni0.33NbS2.cif-QuantumEspresso-Dhami-20260630-115534 true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 9.290637000000000e1 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF 5.869340000000000e1 ni_pbe_v1.4.uspp.F.UPF 3.206000000000000e1 s_pbe_v1.4.uspp.F.UPF -5.445056855496695e-6 6.287522329660357e0 1.129906362425726e1 5.445156787048754e0 3.143756449302094e0 5.972852543303055e-2 5.445156787048754e0 3.143756449302094e0 1.117960657339120e1 -5.445056855496695e-6 6.287522329660357e0 2.241894167221543e1 0.000000000000000e0 0.000000000000000e0 1.123933509882423e1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 5.445156787048754e0 3.143756449302094e0 1.685900264823635e1 -5.445056855496695e-6 6.287522329660357e0 5.619667549412116e0 3.635267638070342e0 6.292017527773557e0 1.420620219901723e1 -1.821529504369924e0 9.433504083030231e0 1.420620219901723e1 -1.813738133700419e0 3.137035890051381e0 1.420620219901723e1 1.809883703732583e0 3.139261251188892e0 2.966867100192994e0 7.266680846172849e0 -2.225304256754652e-3 2.966867100192994e0 7.258889475503344e0 6.294242888911068e0 2.966867100192994e0 3.631413208102507e0 6.294242888911068e0 8.272467998631237e0 9.080418979873267e0 3.139261251188892e0 8.272467998631237e0 3.623621837433002e0 -2.225304256754652e-3 8.272467998631237e0 1.813738133700419e0 3.137035890051381e0 1.951180309745547e1 -3.635267638070342e0 6.292017527773557e0 1.951180309745547e1 1.821529504369924e0 9.433504083030231e0 1.951180309745547e1 1.089030268360585e1 0.000000000000000e0 0.000000000000000e0 -5.445151341802926e0 9.431278778904511e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 2.247867019764846e1 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 1.059545020000000e3 0.000000000000000e0 false false false false false false false false false

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