! Pwscf input file created with ciftopw.py ! Compound: Ni3(BiS)2 &control calculation = 'bands' prefix = 'Ni3xBiSx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9445647119885940 celldm(2) = 1.0000000000000000 celldm(3) = 1.1621058118175942 celldm(4) = 0.5611294049820684 celldm(5) = 0.5611294049820684 celldm(6) = 0.3046547827334303 nat = 14 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-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 246 0.00000000 0.00000000 0.00000000 1.0 0.01263848 0.01263848 0.00001292 1.0 0.02527695 0.02527695 0.00002584 1.0 0.03791543 0.03791543 0.00003875 1.0 0.05055390 0.05055390 0.00005167 1.0 0.06319238 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