! Pwscf input file created with ciftopw.py ! Compound: K3TlAu5 &control calculation = 'bands' prefix = 'K3TlAu5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.9302693034997453 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8724095335394865 celldm(5) = -0.7103502268487922 celldm(6) = 0.5827597603882789 nat = 18 ntyp = 3 ecutwfc = 45.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-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 246 0.00000000 0.00000000 0.00000000 1.0 -0.00871462 0.00871462 0.00871462 1.0 -0.01742924 0.01742924 0.01742924 1.0 -0.02614385 0.02614385 0.02614385 1.0 -0.03485847 0.03485847 0.03485847 1.0 -0.04357309 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