! Pwscf input file created with ciftopw.py ! Compound: Nb(SBr)2 &control calculation = 'bands' prefix = 'NbxSBrx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3476344812306245 celldm(2) = 1.0000000000000000 celldm(3) = 1.0507205892109026 celldm(4) = 0.1723285165886094 celldm(5) = 0.1723285165886094 celldm(6) = -0.4957958538073919 nat = 10 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 267.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 275 0.00000000 0.00000000 0.00000000 1.0 0.00983148 0.00983148 0.00178018 1.0 0.01966295 0.01966295 0.00356035 1.0 0.02949443 0.02949443 0.00534053 1.0 0.03932591 0.03932591 0.00712071 1.0 0.04915738 0.04915738 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