! 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) = 1.2725453051373985 celldm(4) = 0.4177812496824586 celldm(5) = 0.4177812496824586 celldm(6) = 0.4753074979760246 nat = 2 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 490 0.00000000 0.00000000 0.00000000 1.0 0.00757576 0.00757576 0.00000000 1.0 0.01515152 0.01515152 0.00000000 1.0 0.02272727 0.02272727 0.00000000 1.0 0.03030303 0.03030303 0.00000000 1.0 0.03787879 0.03787879 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.05303030 0.05303030 0.00000000 1.0 0.06060606 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