! Pwscf input file created with ciftopw.py ! Compound: BaCN2 &control calculation = 'bands' prefix = 'BaCN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.2484674630739185 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4016095217489254 celldm(5) = -0.4016095217489254 celldm(6) = -0.4016095217489254 nat = 24 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 327.00000000 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 C 12.0107 C.rel-pbe-n-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 196 0.00000000 0.00000000 0.00000000 1.0 0.01486386 -0.02680280 0.01486386 1.0 0.02972773 -0.05360561 0.02972773 1.0 0.04459159 -0.08040841 0.04459159 1.0 0.05945546 -0.10721121 0.05945546 1.0 0.07431932 -0.13401401 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