! Pwscf input file created with ciftopw.py ! Compound: KAuO2 &control calculation = 'bands' prefix = 'KAuO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.6786265969449996 celldm(2) = 1.1930116472545758 celldm(3) = 1.9464226289517472 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 4 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 424.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 508 0.00000000 0.00000000 0.00000000 1.0 0.00943396 0.00000000 0.00000000 1.0 0.01886792 0.00000000 0.00000000 1.0 0.02830189 0.00000000 0.00000000 1.0 0.03773585 0.00000000 0.00000000 1.0 0.04716981 0.00000000 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