! Pwscf input file created with pymatgen.py ! Compound: NbB &control calculation = 'bands' prefix = 'NbB' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8108396079441977 celldm(2) = 1.0000000000000000 celldm(3) = 0.6791212458543140 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7500276682131647 nat = 4 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 518 0.00000000 0.00000000 0.00000000 1.0 0.00519472 0.00519472 0.00000000 1.0 0.01038945 0.01038945 0.00000000 1.0 0.01558417 0.01558417 0.00000000 1.0 0.02077889 0.02077889 0.00000000 1.0 0.02597362 0.02597362 0.00000000 1.0 0.03116834 0.03116834 0.00000000 1.0 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