! Pwscf input file created with ciftopw.py ! Compound: CN &control calculation = 'bands' prefix = 'CN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.9222266566540558 celldm(2) = 1.0000000000000000 celldm(3) = 1.0461593135075318 celldm(4) = 0.2123792169256360 celldm(5) = 0.2123792169256360 celldm(6) = -0.2937329172266163 nat = 24 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 217 0.00000000 0.00000000 0.00000000 1.0 0.01431402 0.01431402 0.00318032 1.0 0.02862804 0.02862804 0.00636065 1.0 0.04294206 0.04294206 0.00954097 1.0 0.05725608 0.05725608 0.01272130 1.0 0.07157010 0.07157010 0.01590162 1.0 0.08588412 0.08588412 0.01908195 1.0 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