! Pwscf input file created with ciftopw.py ! Compound: K2PbO2 &control calculation = 'bands' prefix = 'K2PbO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8327942394800001 celldm(2) = 1.0304183136394154 celldm(3) = 1.3630770056692554 celldm(4) = 0.0763371638557679 celldm(5) = -0.3422585030628250 celldm(6) = -0.4773769976769195 nat = 20 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 197 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 -0.41666667 0.00000000 1.0 0.00000000 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