! Pwscf input file created with pymatgen.py ! Compound: NbP &control calculation = 'bands' prefix = 'NbP' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6354224185897799 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8533998017784860 celldm(5) = -0.8533998017784860 celldm(6) = 0.7067996035569718 nat = 4 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 P 30.9738 P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 405 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00746269 1.0 0.00000000 0.00000000 0.01492537 1.0 0.00000000 0.00000000 0.02238806 1.0 0.00000000 0.00000000 0.02985075 1.0 0.00000000 0.00000000 0.03731343 1.0 0.00000000 0.00000000 0.04477612 1.0 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