! Pwscf input file created with ciftopw.py ! Compound: CsBrF6 &control calculation = 'bands' prefix = 'CsBrF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8775977445029994 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = -0.1132205548509011 celldm(5) = -0.1132205548509011 celldm(6) = -0.1132205548509011 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 319 0.00000000 0.00000000 0.00000000 1.0 0.00916627 -0.01124189 0.00916627 1.0 0.01833254 -0.02248378 0.01833254 1.0 0.02749881 -0.03372568 0.02749881 1.0 0.03666509 -0.04496757 0.03666509 1.0 0.04583136 -0.05620946 0.04583136 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