! Pwscf input file created with pymatgen.py ! Compound: GeF4 &control calculation = 'bands' prefix = 'GeF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9764806589712158 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 5 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 Ge 72.6400 Ge.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 275 0.00000000 0.00000000 0.00000000 1.0 0.00862069 -0.00862069 0.00862069 1.0 0.01724138 -0.01724138 0.01724138 1.0 0.02586207 -0.02586207 0.02586207 1.0 0.03448276 -0.03448276 0.03448276 1.0 0.04310345 -0.04310345 0.04310345 1.0 0.05172414 -0.05172414 0.05172414 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