! Pwscf input file created with ciftopw.py ! Compound: Pb3SeO5 &control calculation = 'bands' prefix = 'Pb3SeO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2206494291210834 celldm(2) = 1.0000000000000002 celldm(3) = 0.7651180335396099 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0194309682736423 nat = 18 ntyp = 3 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 288 0.00000000 0.00000000 0.00000000 1.0 0.01634899 0.01634899 0.00000000 1.0 0.03269798 0.03269798 0.00000000 1.0 0.04904697 0.04904697 0.00000000 1.0 0.06539596 0.06539596 0.00000000 1.0 0.08174495 0.08174495 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