! Pwscf input file created with ciftopw.py ! Compound: H4C3N2Cl &control calculation = 'bands' prefix = 'H4C3N2Cl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0538545773933894 celldm(2) = 1.0000000000000000 celldm(3) = 0.7107904068472282 celldm(4) = 0.0885634834693712 celldm(5) = 0.0885634834693712 celldm(6) = -0.0543349336413726 nat = 20 ntyp = 4 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 273 0.00000000 0.00000000 0.00000000 1.0 0.01481977 0.01481977 0.00093291 1.0 0.02963954 0.02963954 0.00186581 1.0 0.04445931 0.04445931 0.00279872 1.0 0.05927908 0.05927908 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