! Pwscf input file created with ciftopw.py ! Compound: CuBiS2 &control calculation = 'bands' prefix = 'CuBiS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.4060251234898997 celldm(2) = 1.5670179377918401 celldm(3) = 3.7059528973488809 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.00000000 0.00000000 1.0 0.02439024 0.00000000 0.00000000 1.0 0.03658537 0.00000000 0.00000000 1.0 0.04878049 0.00000000 0.00000000 1.0 0.06097561 0.00000000 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