! Pwscf input file created with pymatgen.py ! Compound: NiSb2 &control calculation = 'bands' prefix = 'NiSb2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.5777582225111999 celldm(2) = 1.4892266145713631 celldm(3) = 1.8152148931280163 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 42.00000000 ecutrho = 242.00000000 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 Sb 121.7600 Sb.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 420 0.00000000 0.00000000 0.00000000 1.0 0.01086957 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.00000000 1.0 0.03260870 0.00000000 0.00000000 1.0 0.04347826 0.00000000 0.00000000 1.0 0.05434783 0.00000000 0.00000000 1.0 0.06521739 0.00000000 0.00000000 1.0 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