! Pwscf input file created with ciftopw.py ! Compound: CsAuCl4 &control calculation = 'bands' prefix = 'CsAuCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5313928490948552 celldm(2) = 1.0000000000000000 celldm(3) = 1.3478378514638119 celldm(4) = 0.2342985930546905 celldm(5) = 0.2342985930546905 celldm(6) = 0.6285809823285262 nat = 12 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 Cl 35.4530 Cl.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 242 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.01923077 -0.00000000 1.0 0.03846154 0.03846154 -0.00000000 1.0 0.05769231 0.05769231 -0.00000000 1.0 0.07692308 0.07692308 -0.00000000 1.0 0.09615385 0.09615385 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