! Pwscf input file created with pymatgen.py ! Compound: BaN2 &control calculation = 'bands' prefix = 'BaN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.9468886438166892 celldm(2) = 1.0000000000000000 celldm(3) = 1.7207281760820441 celldm(4) = 0.2187228598445932 celldm(5) = 0.2187228598445932 celldm(6) = 0.4539755075171908 nat = 6 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 321.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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 ATOMIC_POSITIONS crystal K_POINTS crystal 356 0.00000000 0.00000000 0.00000000 1.0 0.01086957 0.01086957 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.03260870 0.03260870 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.05434783 0.05434783 0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 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