! Pwscf input file created with ciftopw.py ! Compound: Nb(SeBr)2 &control calculation = 'bands' prefix = 'NbxSeBrx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6384874144319994 celldm(2) = 1.0048210190709346 celldm(3) = 1.1067583732057418 celldm(4) = 0.3766797368759792 celldm(5) = 0.3681245526846777 celldm(6) = 0.4952422793123759 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-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 213 0.50000000 0.00000000 0.00000000 1.0 0.48214286 0.00000000 -0.00000000 1.0 0.46428571 0.00000000 -0.00000000 1.0 0.44642857 0.00000000 -0.00000000 1.0 0.42857143 0.00000000 -0.00000000 1.0 0.41071429 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