! Pwscf input file created with ciftopw.py ! Compound: BaB2F8 &control calculation = 'bands' prefix = 'BaB2F8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7367514573260951 celldm(2) = 1.0000000000000000 celldm(3) = 0.7066469790640562 celldm(4) = 0.3455396237046519 celldm(5) = 0.3455396237046519 celldm(6) = 0.7233489223140777 nat = 11 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 305 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 0.00000000 1.0 0.03571429 0.03571429 0.00000000 1.0 0.05357143 0.05357143 -0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.08928571 0.08928571 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