! Pwscf input file created with ciftopw.py ! Compound: WN2 &control calculation = 'bands' prefix = 'WN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8009830649184995 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8721688219326618 celldm(5) = 0.8721688219326618 celldm(6) = 0.8721688219326619 nat = 3 ntyp = 2 ecutwfc = 56.00000000 ecutrho = 374.00000000 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 W 183.8400 W.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 413 0.00000000 0.00000000 0.00000000 1.0 0.00781250 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.02343750 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.03906250 0.00000000 0.00000000 1.0 0.04687500 0.00000000 0.00000000 1.0 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