! Pwscf input file created with ciftopw.py ! Compound: CsAuBr3 &control calculation = 'bands' prefix = 'CsAuBr3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8880839566004859 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5150198647095098 celldm(5) = -0.5150198647095098 celldm(6) = 0.0300397294190195 nat = 10 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 Br 79.9040 Br.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 222 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01724138 1.0 0.00000000 -0.00000000 0.03448276 1.0 0.00000000 0.00000000 0.05172414 1.0 0.00000000 -0.00000000 0.06896552 1.0 0.00000000 0.00000000 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