! Pwscf input file created with pymatgen.py ! Compound: BiSe &control calculation = 'bands' prefix = 'BiSe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 23.7558475528187465 celldm(2) = 0.9967731428092330 celldm(3) = 0.3451564974674975 celldm(4) = 0.1637728357711074 celldm(5) = 0.1819121332491508 celldm(6) = 0.9402458844341578 nat = 4 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 365 0.00000000 0.00000000 0.00000000 1.0 0.01000000 0.00000000 0.01000000 1.0 0.02000000 0.00000000 0.02000000 1.0 0.03000000 0.00000000 0.03000000 1.0 0.04000000 0.00000000 0.04000000 1.0 0.05000000 0.00000000 0.05000000 1.0 0.06000000 0.00000000 0.06000000 1.0 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