! Pwscf input file created with ciftopw.py ! Compound: BaCrF6 &control calculation = 'bands' prefix = 'BaCrF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1723769016779091 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = -0.1396587084104648 celldm(5) = -0.1396587084104648 celldm(6) = -0.1396587084104648 nat = 8 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF 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 339 0.00000000 0.00000000 0.00000000 1.0 0.00843707 -0.01079370 0.00843707 1.0 0.01687415 -0.02158739 0.01687415 1.0 0.02531122 -0.03238109 0.02531122 1.0 0.03374830 -0.04317478 0.03374830 1.0 0.04218537 -0.05396848 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