! Pwscf input file created with ciftopw.py ! Compound: HC2F &control calculation = 'bands' prefix = 'HC2F' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0048612113447852 celldm(2) = 1.0000000000000000 celldm(3) = 1.0240375307244505 celldm(4) = 0.2088679907949023 celldm(5) = 0.2088679907949023 celldm(6) = -0.4181530538922393 nat = 24 ntyp = 3 ecutwfc = 50.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 259 0.00000000 0.00000000 0.00000000 1.0 0.01101785 0.01101785 0.00235659 1.0 0.02203570 0.02203570 0.00471319 1.0 0.03305356 0.03305356 0.00706978 1.0 0.04407141 0.04407141 0.00942637 1.0 0.05508926 0.05508926 0.01178297 1.0 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