! Pwscf input file created with ciftopw.py ! Compound: CsAuF4 &control calculation = 'bands' prefix = 'CsAuF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4431246150548773 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7423934117099014 celldm(5) = -0.6283925822487940 celldm(6) = 0.3707859939586958 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 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 291 0.00000000 0.00000000 0.00000000 1.0 -0.00848519 0.00848519 0.00848519 1.0 -0.01697037 0.01697037 0.01697037 1.0 -0.02545556 0.02545556 0.02545556 1.0 -0.03394075 0.03394075 0.03394075 1.0 -0.04242594 0.04242594 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