! Pwscf input file created with ciftopw.py ! Compound: PHPb2F10 &control calculation = 'bands' prefix = 'PHPb2F10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6402051669057993 celldm(2) = 1.0417304579852151 celldm(3) = 1.9286120467171159 celldm(4) = 0.0529111168523245 celldm(5) = 0.2287926426762912 celldm(6) = 0.1178840365754416 nat = 14 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF F 18.9984 F.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 264 0.50000000 0.00000000 0.00000000 1.0 0.48611111 0.00000000 0.00000000 1.0 0.47222222 0.00000000 0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.44444444 0.00000000 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