! Pwscf input file created with ciftopw.py ! Compound: Ni3(BiSe)2 &control calculation = 'bands' prefix = 'Ni3xBiSex2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1271880253342719 celldm(2) = 1.0000000000000000 celldm(3) = 1.1660365099790841 celldm(4) = 0.5534402934954212 celldm(5) = 0.5534402934954212 celldm(6) = 0.3053277789958340 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 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 245 0.00000000 0.00000000 0.00000000 1.0 0.01280349 0.01280349 0.00000178 1.0 0.02560697 0.02560697 0.00000356 1.0 0.03841046 0.03841046 0.00000534 1.0 0.05121394 0.05121394 0.00000712 1.0 0.06401743 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