! Pwscf input file created with ciftopw.py ! Compound: BaPbF6 &control calculation = 'bands' prefix = 'BaPbF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4108354252200002 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1189238675764407 celldm(5) = -0.1189238675764407 celldm(6) = -0.1189238675764407 nat = 8 ntyp = 3 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 334 0.00000000 0.00000000 0.00000000 1.0 0.00876192 -0.01084592 0.00876192 1.0 0.01752384 -0.02169185 0.01752384 1.0 0.02628576 -0.03253777 0.02628576 1.0 0.03504768 -0.04338369 0.03504768 1.0 0.04380960 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