! 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) = 12.7025074675861465 celldm(2) = 1.0000000000000000 celldm(3) = 1.0537233860513160 celldm(4) = 0.1841904567571663 celldm(5) = 0.1841904567571663 celldm(6) = -0.5088682451475403 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 269 0.00000000 0.00000000 0.00000000 1.0 0.01004164 0.01004164 0.00194894 1.0 0.02008328 0.02008328 0.00389788 1.0 0.03012493 0.03012493 0.00584682 1.0 0.04016657 0.04016657 0.00779576 1.0 0.05020821 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