! Pwscf input file created with pymatgen.py ! Compound: NiS2 &control calculation = 'bands' prefix = 'NiS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.3214242273430354 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8550809262600820 celldm(5) = -0.8550809262600820 celldm(6) = 0.7101618525201641 nat = 3 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-08 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 561 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.00531915 1.0 -0.00000000 -0.00000000 0.01063830 1.0 -0.00000000 -0.00000000 0.01595745 1.0 -0.00000000 -0.00000000 0.02127660 1.0 0.00000000 -0.00000000 0.02659574 1.0 -0.00000000 -0.00000000 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