! Pwscf input file created with ciftopw.py ! Compound: BaF2 &control calculation = 'bands' prefix = 'BaF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5192197102309999 celldm(2) = 1.5478763508419202 celldm(3) = 1.9736114601658710 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ba 137.3270 Ba.rel-pbe-spn-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 360 0.00000000 0.00000000 0.00000000 1.0 0.01250000 -0.00000000 0.00000000 1.0 0.02500000 -0.00000000 0.00000000 1.0 0.03750000 -0.00000000 0.00000000 1.0 0.05000000 -0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07500000 -0.00000000 0.00000000 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