! Pwscf input file created with ciftopw.py ! Compound: CF2 &control calculation = 'bands' prefix = 'CF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4744162052079997 celldm(2) = 1.0265151515151514 celldm(3) = 1.0818511198945981 celldm(4) = -0.0406549639693416 celldm(5) = -0.3214394653031616 celldm(6) = -0.0751527673217720 nat = 18 ntyp = 2 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 230 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48076923 -0.00000000 1.0 0.00000000 -0.46153846 0.00000000 1.0 0.00000000 -0.44230769 -0.00000000 1.0 0.00000000 -0.42307692 0.00000000 1.0 0.00000000 -0.40384615 -0.00000000 1.0 0.00000000 -0.38461538 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