! Pwscf input file created with ciftopw.py ! Compound: NaNb3O8 &control calculation = 'bands' prefix = 'NaNb3O8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6773985410576451 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5266016748347893 celldm(5) = -0.4879589490725089 celldm(6) = 0.0145606239072981 nat = 24 ntyp = 3 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 -0.01111064 0.01111064 0.01111064 1.0 -0.02222128 0.02222128 0.02222128 1.0 -0.03333192 0.03333192 0.03333192 1.0 -0.04444255 0.04444255 0.04444255 1.0 -0.05555319 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