! Pwscf input file created with ciftopw.py ! Compound: Nb3Os &control calculation = 'bands' prefix = 'Nb3Os' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7037429535150004 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 240 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01612903 0.00000000 1.0 0.00000000 0.03225806 0.00000000 1.0 0.00000000 0.04838710 0.00000000 1.0 0.00000000 0.06451613 0.00000000 1.0 0.00000000 0.08064516 0.00000000 1.0 0.00000000 0.09677419 0.00000000 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