! Pwscf input file created with ciftopw.py ! Compound: CsAsF6 &control calculation = 'bands' prefix = 'CsAsF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8342747199043270 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1011717810917482 celldm(5) = -0.1011717810917482 celldm(6) = -0.1011717810917482 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 As 74.9216 As.rel-pbe-n-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 321 0.00000000 0.00000000 0.00000000 1.0 0.00908124 -0.01091876 0.00908124 1.0 0.01816247 -0.02183753 0.01816247 1.0 0.02724371 -0.03275629 0.02724371 1.0 0.03632494 -0.04367506 0.03632494 1.0 0.04540618 -0.05459382 0.04540618 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