! Pwscf input file created with pymatgen.py ! Compound: NbTe4 &control calculation = 'bands' prefix = 'NbTe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2813292025109995 celldm(2) = 1.0000000000000000 celldm(3) = 1.0520080012309585 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 10 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 248 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02000000 0.00000000 1.0 0.00000000 0.04000000 0.00000000 1.0 0.00000000 0.06000000 0.00000000 1.0 0.00000000 0.08000000 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.12000000 0.00000000 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