! Pwscf input file created with ciftopw.py ! Compound: Nb5Si3 &control calculation = 'bands' prefix = 'Nb5Si3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2184091022560910 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1136041399958291 celldm(5) = -0.1136041399958291 celldm(6) = -0.7727917200083416 nat = 16 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 267.00000000 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 239 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.02173913 1.0 -0.00000000 0.00000000 0.04347826 1.0 -0.00000000 0.00000000 0.06521739 1.0 -0.00000000 0.00000000 0.08695652 1.0 -0.00000000 0.00000000 0.10869565 1.0 -0.00000000 0.00000000 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