! Pwscf input file created with ciftopw.py ! Compound: NbP2 &control calculation = 'bands' prefix = 'NbP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9381062811829644 celldm(2) = 1.0000000000000000 celldm(3) = 1.5918077637020387 celldm(4) = 0.4568594685167530 celldm(5) = 0.4568594685167530 celldm(6) = 0.7615984866398676 nat = 6 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-05 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-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 411 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.01219512 0.00000000 1.0 0.02439024 0.02439024 0.00000000 1.0 0.03658537 0.03658537 0.00000000 1.0 0.04878049 0.04878049 0.00000000 1.0 0.06097561 0.06097561 0.00000000 1.0 0.07317073 0.07317073 0.00000000 1.0 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