! Pwscf input file created with ciftopw.py ! Compound: C2N3 &control calculation = 'bands' prefix = 'C2N3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6126532859367568 celldm(2) = 1.0000000000000002 celldm(3) = 1.6788359199200993 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2937520525675913 nat = 20 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 327.00000000 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 C 12.0107 C.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 290 0.00000000 0.00000000 0.00000000 1.0 0.01044521 0.01044521 0.00000000 1.0 0.02089042 0.02089042 0.00000000 1.0 0.03133563 0.03133563 0.00000000 1.0 0.04178085 0.04178085 0.00000000 1.0 0.05222606 0.05222606 0.00000000 1.0 0.06267127 0.06267127 0.00000000 1.0 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