! Pwscf input file created with pymatgen.py ! Compound: CF4 &control calculation = 'bands' prefix = 'CF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3717278931647314 celldm(2) = 1.0000000000000000 celldm(3) = 1.1004325241547852 celldm(4) = 0.8281991950634946 celldm(5) = 0.8281991950634946 celldm(6) = 0.8386692332372118 nat = 10 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-08 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 345 0.00000000 0.00000000 0.00000000 1.0 0.01162791 0.01162791 0.00000000 1.0 0.02325581 0.02325581 0.00000000 1.0 0.03488372 0.03488372 0.00000000 1.0 0.04651163 0.04651163 0.00000000 1.0 0.05813953 0.05813953 0.00000000 1.0 0.06976744 0.06976744 0.00000000 1.0 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