! Pwscf input file created with ciftopw.py ! Compound: P2PbAu2 &control calculation = 'bands' prefix = 'P2PbAu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1711938307741470 celldm(2) = 1.0000000000000002 celldm(3) = 1.8977114134925446 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8501375299254195 nat = 10 ntyp = 3 ecutwfc = 47.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 354 0.00000000 0.00000000 0.00000000 1.0 0.00509906 0.00509906 0.00000000 1.0 0.01019812 0.01019812 0.00000000 1.0 0.01529718 0.01529718 0.00000000 1.0 0.02039624 0.02039624 0.00000000 1.0 0.02549530 0.02549530 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