! Pwscf input file created with ciftopw.py ! Compound: Ca3N2 &control calculation = 'bands' prefix = 'Ca3N2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.6623609645575144 celldm(2) = 1.0000000000000000 celldm(3) = 1.2049252036467077 celldm(4) = 0.1774031875139479 celldm(5) = 0.1774031875139479 celldm(6) = 0.8811408706374770 nat = 15 ntyp = 2 ecutwfc = 46.00000000 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 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 327 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.02272727 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.06818182 0.06818182 0.00000000 1.0 0.09090909 0.09090909 0.00000000 1.0 0.11363636 0.11363636 0.00000000 1.0 0.13636364 0.13636364 0.00000000 1.0 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