! Pwscf input file created with ciftopw.py ! Compound: F2 &control calculation = 'bands' prefix = 'F2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.0506948731905279 celldm(2) = 1.0000000000000000 celldm(3) = 2.2736570738140416 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.4753074979760246 nat = 4 ntyp = 1 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 457 0.00000000 0.00000000 0.00000000 1.0 0.00862069 0.00862069 -0.00000000 1.0 0.01724138 0.01724138 -0.00000000 1.0 0.02586207 0.02586207 -0.00000000 1.0 0.03448276 0.03448276 -0.00000000 1.0 0.04310345 0.04310345 0.00000000 1.0 0.05172414 0.05172414 -0.00000000 1.0 0.06034483 0.06034483 -0.00000000 1.0 0.06896552 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