! Pwscf input file created with ciftopw.py ! Compound: Ni3S2 &control calculation = 'bands' prefix = 'Ni3S2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.7140504596968977 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0091628503526261 celldm(5) = 0.0091628503526261 celldm(6) = 0.0091628503526261 nat = 5 ntyp = 2 ecutwfc = 42.00000000 ecutrho = 236.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 319 0.00000000 0.00000000 0.00000000 1.0 0.01282051 -0.00000000 -0.00000000 1.0 0.02564103 -0.00000000 -0.00000000 1.0 0.03846154 -0.00000000 0.00000000 1.0 0.05128205 -0.00000000 -0.00000000 1.0 0.06410256 0.00000000 0.00000000 1.0 0.07692308 -0.00000000 0.00000000 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