! Pwscf input file created with ciftopw.py ! Compound: CN2 &control calculation = 'scf' prefix = 'CN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 28.2434666863962001 celldm(2) = 0.2392812696543510 celldm(3) = 0.4817863375446715 celldm(4) = 0.4418488453126250 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 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-08 mixing_beta = 7.00000000e-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 automatic 3 9 5 0 0 0