! Pwscf input file created with pymatgen.py ! Compound: Nb2O5 &control calculation = 'bands' prefix = 'Nb2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.6360327159304955 celldm(2) = 1.0000000000000000 celldm(3) = 1.6882437150877725 celldm(4) = 0.2365284150993236 celldm(5) = 0.2365284150993236 celldm(6) = 0.1045240074046411 nat = 7 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 394 0.00000000 0.00000000 0.00000000 1.0 0.00781250 0.00781250 0.00000000 1.0 0.01562500 0.01562500 0.00000000 1.0 0.02343750 0.02343750 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.03906250 0.03906250 0.00000000 1.0 0.04687500 0.04687500 0.00000000 1.0 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