! Pwscf input file created with ciftopw.py ! Compound: CuAsPbO4 &control calculation = 'bands' prefix = 'CuAsPbO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1311559788479997 celldm(2) = 1.2079884105960266 celldm(3) = 1.6545943708609276 celldm(4) = 0.1962884313875438 celldm(5) = 0.2596618757444917 celldm(6) = 0.1038341305888074 nat = 14 ntyp = 4 ecutwfc = 47.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 241 0.50000000 0.00000000 0.00000000 1.0 0.48529412 0.00000000 0.00000000 1.0 0.47058824 0.00000000 0.00000000 1.0 0.45588235 0.00000000 0.00000000 1.0 0.44117647 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