! Pwscf input file created with ciftopw.py ! Compound: Ba2NbN3 &control calculation = 'bands' prefix = 'Ba2NbN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5381307158960240 celldm(2) = 1.0000000000000000 celldm(3) = 1.9938526463746840 celldm(4) = 0.0133057535462744 celldm(5) = 0.0133057535462744 celldm(6) = -0.5729228047223500 nat = 24 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 321.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 255 0.00000000 0.00000000 0.00000000 1.0 0.00963271 0.00963271 0.00025555 1.0 0.01926543 0.01926543 0.00051111 1.0 0.02889814 0.02889814 0.00076666 1.0 0.03853086 0.03853086 0.00102221 1.0 0.04816357 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