! Pwscf input file created with pymatgen.py ! Compound: NiAs &control calculation = 'bands' prefix = 'NiAs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.8388116816891698 celldm(2) = 1.0000000000000002 celldm(3) = 1.3910136835755569 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5000028234734939 nat = 4 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 As 74.9216 As.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 474 0.00000000 0.00000000 0.00000000 1.0 0.00574712 0.00574712 0.00000000 1.0 0.01149423 0.01149423 0.00000000 1.0 0.01724135 0.01724135 0.00000000 1.0 0.02298846 0.02298846 0.00000000 1.0 0.02873558 0.02873558 0.00000000 1.0 0.03448269 0.03448269 0.00000000 1.0 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