! Pwscf input file created with ciftopw.py ! Compound: Cr3AsN &control calculation = 'bands' prefix = 'Cr3AsN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4585516939215033 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5310201744446412 celldm(5) = -0.5310201744446412 celldm(6) = 0.0620403488892826 nat = 10 ntyp = 3 ecutwfc = 80.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF As 74.9216 As.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 313 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01190476 1.0 0.00000000 -0.00000000 0.02380952 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 -0.00000000 0.04761905 1.0 0.00000000 -0.00000000 0.05952381 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