! Pwscf input file created with ciftopw.py ! Compound: CsAu2F7 &control calculation = 'bands' prefix = 'CsAu2F7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8266925943580539 celldm(2) = 1.0000000000000000 celldm(3) = 0.9398481390373314 celldm(4) = 0.3986907187266326 celldm(5) = 0.3986907187266326 celldm(6) = 0.0491026633534446 nat = 20 ntyp = 3 ecutwfc = 80.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 262 0.00000000 0.00000000 0.00000000 1.0 0.01696191 0.01696191 0.00635577 1.0 0.03392381 0.03392381 0.01271155 1.0 0.05088572 0.05088572 0.01906732 1.0 0.06784763 0.06784763 0.02542310 1.0 0.08480954 0.08480954 0.03177887 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