! Pwscf input file created with ciftopw.py ! Compound: CrHg(PbO3)2 &control calculation = 'bands' prefix = 'CrHgxPbO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2926675584449985 celldm(2) = 1.1069946195234432 celldm(3) = 1.1691006917755575 celldm(4) = -0.0317596507648634 celldm(5) = -0.0378645910097757 celldm(6) = -0.3637390130429948 nat = 20 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 416.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 215 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47916667 0.00000000 1.0 0.00000000 -0.45833333 0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 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