! Pwscf input file created with ciftopw.py ! Compound: Si2Os &control calculation = 'bands' prefix = 'Si2Os' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.7578606300207298 celldm(2) = 1.0000000000000000 celldm(3) = 1.5924183299988168 celldm(4) = 0.4514745828926907 celldm(5) = 0.4514745828926907 celldm(6) = 0.7904854800617835 nat = 6 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 270.00000000 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 Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 437 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.01219512 0.00000000 1.0 0.02439024 0.02439024 0.00000000 1.0 0.03658537 0.03658537 0.00000000 1.0 0.04878049 0.04878049 0.00000000 1.0 0.06097561 0.06097561 0.00000000 1.0 0.07317073 0.07317073 0.00000000 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