! Pwscf input file created with ciftopw.py ! Compound: KAsF6 &control calculation = 'bands' prefix = 'KAsF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2255481097839684 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1339510745353995 celldm(5) = -0.1339510745353995 celldm(6) = -0.1339510745353995 nat = 8 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 K 39.0983 K.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 337 0.00000000 0.00000000 0.00000000 1.0 0.00847954 -0.01075123 0.00847954 1.0 0.01695908 -0.02150246 0.01695908 1.0 0.02543862 -0.03225368 0.02543862 1.0 0.03391816 -0.04300491 0.03391816 1.0 0.04239770 -0.05375614 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