! 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) = 14.2441727242577052 celldm(2) = 1.0000000000000000 celldm(3) = 0.8172262663184339 celldm(4) = 0.3611638994134837 celldm(5) = 0.3611638994134837 celldm(6) = -0.2480839664672590 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 250 0.00000000 0.00000000 0.00000000 1.0 0.01196476 0.01196476 0.00079833 1.0 0.02392951 0.02392951 0.00159667 1.0 0.03589427 0.03589427 0.00239500 1.0 0.04785902 0.04785902 0.00319334 1.0 0.05982378 0.05982378 0.00399167 1.0 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