! Pwscf input file created with pymatgen.py ! Compound: BF2 &control calculation = 'bands' prefix = 'BF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3399107081700006 celldm(2) = 0.7390505359877487 celldm(3) = 0.8401225114854517 celldm(4) = 0.2164396139381027 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 266 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.10000000 1.0 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