! Pwscf input file created with ciftopw.py ! Compound: Ca2CrN3 &control calculation = 'bands' prefix = 'Ca2CrN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5002624578785007 celldm(2) = 1.0294609916314226 celldm(3) = 1.1388823899937011 celldm(4) = 0.2987243377434232 celldm(5) = 0.3744123962688876 celldm(6) = 0.4388573769791134 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 Ca 40.0780 Ca.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 246 0.50000000 0.00000000 0.00000000 1.0 0.48484848 -0.00000000 -0.00000000 1.0 0.46969697 0.00000000 -0.00000000 1.0 0.45454545 0.00000000 0.00000000 1.0 0.43939394 0.00000000 -0.00000000 1.0 0.42424242 0.00000000 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