! Pwscf input file created with ciftopw.py ! Compound: Sr2CrN3 &control calculation = 'bands' prefix = 'Sr2CrN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8060201228986994 celldm(2) = 1.0411485931133377 celldm(3) = 1.1645069338789500 celldm(4) = 0.2970749124564929 celldm(5) = 0.3742505527668929 celldm(6) = 0.4315190254610156 nat = 12 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 Sr 87.6200 Sr.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 235 0.50000000 0.00000000 0.00000000 1.0 0.48437500 0.00000000 -0.00000000 1.0 0.46875000 0.00000000 0.00000000 1.0 0.45312500 0.00000000 0.00000000 1.0 0.43750000 0.00000000 -0.00000000 1.0 0.42187500 0.00000000 0.00000000 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