! Pwscf input file created with ciftopw.py ! Compound: CsNbF6 &control calculation = 'bands' prefix = 'CsNbF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0042527756780348 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1038403043525450 celldm(5) = -0.1038403043525450 celldm(6) = -0.1038403043525450 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 314 0.00000000 0.00000000 0.00000000 1.0 0.00924416 -0.01116400 0.00924416 1.0 0.01848833 -0.02232800 0.01848833 1.0 0.02773249 -0.03349200 0.02773249 1.0 0.03697666 -0.04465599 0.03697666 1.0 0.04622082 -0.05581999 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