! Pwscf input file created with ciftopw.py ! Compound: H3C2N &control calculation = 'bands' prefix = 'H3C2N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2457163671602007 celldm(2) = 1.1355269467704447 celldm(3) = 1.4068206130805272 celldm(4) = 0.1955011352664315 celldm(5) = 0.1462038898877384 celldm(6) = 0.3053795500973530 nat = 24 ntyp = 3 ecutwfc = 46.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF 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 228 0.50000000 0.00000000 0.00000000 1.0 0.48387097 0.00000000 0.00000000 1.0 0.46774194 -0.00000000 0.00000000 1.0 0.45161290 0.00000000 0.00000000 1.0 0.43548387 0.00000000 0.00000000 1.0 0.41935484 0.00000000 0.00000000 1.0 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