! Pwscf input file created with ciftopw.py ! Compound: H4C2NO2 &control calculation = 'bands' prefix = 'H4C2NO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6395352251880411 celldm(2) = 1.0000000000000000 celldm(3) = 0.6252472061036903 celldm(4) = 0.2009492591125334 celldm(5) = 0.2009492591125334 celldm(6) = -0.2411430948253049 nat = 18 ntyp = 4 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 295 0.00000000 0.00000000 0.00000000 1.0 0.01231542 0.01231542 0.00072989 1.0 0.02463084 0.02463084 0.00145978 1.0 0.03694627 0.03694627 0.00218967 1.0 0.04926169 0.04926169 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