! Pwscf input file created with ciftopw.py ! Compound: NbSbO4 &control calculation = 'bands' prefix = 'NbSbO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3201285777480010 celldm(2) = 1.1267234387672342 celldm(3) = 2.3915247364152470 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 324.00000000 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 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 312 0.00000000 0.00000000 0.00000000 1.0 0.01562500 -0.00000000 0.00000000 1.0 0.03125000 -0.00000000 0.00000000 1.0 0.04687500 0.00000000 0.00000000 1.0 0.06250000 -0.00000000 0.00000000 1.0 0.07812500 0.00000000 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