! Pwscf input file created with ciftopw.py ! Compound: Ba2VN3 &control calculation = 'bands' prefix = 'Ba2VN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1691465533465024 celldm(2) = 1.0000000000000002 celldm(3) = 2.0050979611102502 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5857617929451345 nat = 24 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 260 0.00000000 0.00000000 0.00000000 1.0 0.00927370 0.00927370 0.00000000 1.0 0.01854740 0.01854740 0.00000000 1.0 0.02782111 0.02782111 0.00000000 1.0 0.03709481 0.03709481 0.00000000 1.0 0.04636851 0.04636851 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