! Pwscf input file created with ciftopw.py ! Compound: KLi3PbO4 &control calculation = 'bands' prefix = 'KLi3PbO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1970044300228011 celldm(2) = 1.0010126240464459 celldm(3) = 1.1766691419698914 celldm(4) = -0.3080208810645513 celldm(5) = -0.2973748740777860 celldm(6) = 0.0340273505021676 nat = 18 ntyp = 4 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-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 229 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48214286 0.00000000 1.0 0.00000000 -0.46428571 -0.00000000 1.0 0.00000000 -0.44642857 -0.00000000 1.0 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