! Pwscf input file created with ciftopw.py ! Compound: K2CdPb &control calculation = 'bands' prefix = 'K2CdPb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1606367170424630 celldm(2) = 1.0000000000000002 celldm(3) = 0.9272993928294164 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2371963714666383 nat = 8 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 639.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.01347132 0.01347132 0.00000000 1.0 0.02694264 0.02694264 0.00000000 1.0 0.04041396 0.04041396 0.00000000 1.0 0.05388527 0.05388527 0.00000000 1.0 0.06735659 0.06735659 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