! Pwscf input file created with ciftopw.py ! Compound: CsBiF6 &control calculation = 'bands' prefix = 'CsBiF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1004390992743698 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1006102216786706 celldm(5) = -0.1006102216786706 celldm(6) = -0.1006102216786702 nat = 8 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 313 0.00000000 0.00000000 0.00000000 1.0 0.00946445 -0.01136889 0.00946445 1.0 0.01892889 -0.02273777 0.01892889 1.0 0.02839334 -0.03410666 0.02839334 1.0 0.03785779 -0.04547555 0.03785779 1.0 0.04732223 -0.05684443 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