! Pwscf input file created with ciftopw.py ! Compound: CsAs3O8 &control calculation = 'bands' prefix = 'CsAs3O8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6649967386777984 celldm(2) = 1.0000000000000000 celldm(3) = 1.0503089873290172 celldm(4) = 0.2272090044219290 celldm(5) = 0.2272090044219290 celldm(6) = -0.3067052429506265 nat = 24 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 238 0.00000000 0.00000000 0.00000000 1.0 0.01275473 0.01275473 0.00304378 1.0 0.02550945 0.02550945 0.00608757 1.0 0.03826418 0.03826418 0.00913135 1.0 0.05101890 0.05101890 0.01217513 1.0 0.06377363 0.06377363 0.01521892 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