! Pwscf input file created with ciftopw.py ! Compound: NiS &control calculation = 'bands' prefix = 'NiS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6580545779600016 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4477590878387696 celldm(5) = -0.4477590878387696 celldm(6) = -0.4477590878387696 nat = 6 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 344 0.00000000 0.00000000 0.00000000 1.0 0.00908846 -0.01722733 0.00908846 1.0 0.01817691 -0.03445467 0.01817691 1.0 0.02726537 -0.05168200 0.02726537 1.0 0.03635382 -0.06890933 0.03635382 1.0 0.04544228 -0.08613667 0.04544228 1.0 0.05453074 -0.10336400 0.05453074 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