! Pwscf input file created with ciftopw.py ! Compound: TiSiOs &control calculation = 'bands' prefix = 'TiSiOs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9401838644441813 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6143026703303225 celldm(5) = -0.5417672778933159 celldm(6) = 0.1560699482236387 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 278 0.00000000 0.00000000 0.00000000 1.0 -0.01010324 0.01010324 0.01010324 1.0 -0.02020649 0.02020649 0.02020649 1.0 -0.03030973 0.03030973 0.03030973 1.0 -0.04041297 0.04041297 0.04041297 1.0 -0.05051621 0.05051621 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