! Pwscf input file created with ciftopw.py ! Compound: Na5NbO5 &control calculation = 'bands' prefix = 'Na5NbO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3586608503271105 celldm(2) = 1.0000000000000000 celldm(3) = 1.6706747944667706 celldm(4) = 0.1512540512782402 celldm(5) = 0.1512540512782402 celldm(6) = -0.4522873374134890 nat = 22 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 270 0.00000000 0.00000000 0.00000000 1.0 0.00956346 0.00956346 0.00241665 1.0 0.01912692 0.01912692 0.00483330 1.0 0.02869037 0.02869037 0.00724995 1.0 0.03825383 0.03825383 0.00966660 1.0 0.04781729 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