! Pwscf input file created with ciftopw.py ! Compound: Ca4TiN4 &control calculation = 'bands' prefix = 'Ca4TiN4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2924355924673012 celldm(2) = 1.0062252121090418 celldm(3) = 1.5041083053031445 celldm(4) = 0.3162286133887094 celldm(5) = 0.1827331721582323 celldm(6) = 0.3704277476195807 nat = 18 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 216 0.50000000 0.00000000 -0.00000000 1.0 0.48275862 -0.00000000 -0.00000000 1.0 0.46551724 -0.00000000 -0.00000000 1.0 0.44827586 0.00000000 -0.00000000 1.0 0.43103448 -0.00000000 -0.00000000 1.0 0.41379310 0.00000000 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