! Pwscf input file created with ciftopw.py ! Compound: KLi6BiO6 &control calculation = 'bands' prefix = 'KLi6BiO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2574326682919974 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1991969022563454 celldm(5) = -0.1991969022563454 celldm(6) = -0.1991969022563452 nat = 14 ntyp = 4 ecutwfc = 103.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.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 301 0.00000000 0.00000000 0.00000000 1.0 0.00926546 -0.01295676 0.00926546 1.0 0.01853092 -0.02591352 0.01853092 1.0 0.02779638 -0.03887029 0.02779638 1.0 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