! Pwscf input file created with ciftopw.py ! Compound: BaNb6O17 &control calculation = 'bands' prefix = 'BaNb6O17' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 22.2759385657255216 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9477395011866617 celldm(5) = -0.7326315337491109 celldm(6) = 0.6803710349357729 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 294 0.00000000 0.00000000 0.00000000 1.0 -0.00599477 0.00599477 0.00599477 1.0 -0.01198954 0.01198954 0.01198954 1.0 -0.01798431 0.01798431 0.01798431 1.0 -0.02397908 0.02397908 0.02397908 1.0 -0.02997385 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