! Pwscf input file created with ciftopw.py ! Compound: NiPS3 &control calculation = 'bands' prefix = 'NiPS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9858048123038152 celldm(2) = 1.0000000000000000 celldm(3) = 1.1408051547585976 celldm(4) = 0.1459828186703383 celldm(5) = 0.1459828186703383 celldm(6) = -0.5002473217219013 nat = 10 ntyp = 3 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 301 0.00000000 0.00000000 0.00000000 1.0 0.00900752 0.00900752 0.00150009 1.0 0.01801505 0.01801505 0.00300019 1.0 0.02702257 0.02702257 0.00450028 1.0 0.03603010 0.03603010 0.00600038 1.0 0.04503762 0.04503762 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