! Pwscf input file created with pymatgen.py ! Compound: Li5BiO5 &control calculation = 'bands' prefix = 'Li5BiO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1978341193090287 celldm(2) = 1.0000000000000000 celldm(3) = 1.1008879921662016 celldm(4) = 0.3080177641051171 celldm(5) = 0.3080177641051171 celldm(6) = 0.7045872164495328 nat = 11 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 411.00000000 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 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_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 344 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.01470588 0.00000000 1.0 0.02941176 0.02941176 0.00000000 1.0 0.04411765 0.04411765 -0.00000000 1.0 0.05882353 0.05882353 0.00000000 1.0 0.07352941 0.07352941 0.00000000 1.0 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