! Pwscf input file created with ciftopw.py ! Compound: Ni3Se2 &control calculation = 'bands' prefix = 'Ni3Se2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0077138783875004 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0073303172094605 celldm(5) = -0.0073303172094605 celldm(6) = -0.0073303172094605 nat = 5 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Se 78.9600 Se.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 408 0.00000000 0.00000000 0.00000000 1.0 0.00775565 -0.00786935 0.00775565 1.0 0.01551130 -0.01573870 0.01551130 1.0 0.02326695 -0.02360805 0.02326695 1.0 0.03102259 -0.03147741 0.03102259 1.0 0.03877824 -0.03934676 0.03877824 1.0 0.04653389 -0.04721611 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