! Pwscf input file created with pymatgen.py ! Compound: NbI5 &control calculation = 'bands' prefix = 'NbI5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1846182252530006 celldm(2) = 1.0880034398738714 celldm(3) = 1.4794324208112368 celldm(4) = -0.3267230800539813 celldm(5) = -0.0162308493152908 celldm(6) = -0.4410359889087881 nat = 12 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 267.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 195 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48000000 0.00000000 1.0 0.00000000 -0.46000000 0.00000000 1.0 0.00000000 -0.44000000 0.00000000 1.0 0.00000000 -0.42000000 -0.00000000 1.0 0.00000000 -0.40000000 -0.00000000 1.0 0.00000000 -0.38000000 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