! Pwscf input file created with ciftopw.py ! Compound: Nb(SeCl)2 &control calculation = 'bands' prefix = 'NbxSeClx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9997600301500000 celldm(2) = 1.0296062992125985 celldm(3) = 1.1434645669291337 celldm(4) = 0.3918554454350782 celldm(5) = 0.3640641460306407 celldm(6) = 0.4849622627974134 nat = 10 ntyp = 3 ecutwfc = 48.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 220 0.50000000 0.00000000 -0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.44827586 0.00000000 -0.00000000 1.0 0.43103448 0.00000000 -0.00000000 1.0 0.41379310 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