! Pwscf input file created with ciftopw.py ! Compound: MnNb3O6 &control calculation = 'bands' prefix = 'MnNb3O6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2296205867680499 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.5644435482107760 celldm(5) = -0.4849058313955227 celldm(6) = 0.0493493796062987 nat = 20 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 283 0.00000000 0.00000000 0.00000000 1.0 -0.01010766 0.01010766 0.01010766 1.0 -0.02021533 0.02021533 0.02021533 1.0 -0.03032299 0.03032299 0.03032299 1.0 -0.04043065 0.04043065 0.04043065 1.0 -0.05053832 0.05053832 0.05053832 1.0 -0.06064598 0.06064598 0.06064598 1.0 -0.07075364 0.07075364 0.07075364 1.0 -0.08086131 0.08086131 0.08086131 1.0 -0.09096897 0.09096897 0.09096897 1.0 -0.10107663 0.10107663 0.10107663 1.0 -0.11118430 0.11118430 0.11118430 1.0 -0.12129196 0.12129196 0.12129196 1.0 -0.13139962 0.13139962 0.13139962 1.0 -0.14150729 0.14150729 0.14150729 1.0 -0.15161495 0.15161495 0.15161495 1.0 -0.16172261 0.16172261 0.16172261 1.0 -0.17183028 0.17183028 0.17183028 1.0 -0.18193794 0.18193794 0.18193794 1.0 -0.19204560 0.19204560 0.19204560 1.0 -0.20215327 0.20215327 0.20215327 1.0 -0.21226093 0.21226093 0.21226093 1.0 -0.22236859 0.22236859 0.22236859 1.0 -0.23247626 0.23247626 0.23247626 1.0 -0.24258392 0.24258392 0.24258392 1.0 -0.25269158 0.25269158 0.25269158 1.0 -0.26279925 0.26279925 0.26279925 1.0 -0.27290691 0.27290691 0.27290691 1.0 -0.28301457 0.28301457 0.28301457 1.0 -0.29312224 0.29312224 0.29312224 1.0 -0.30322990 0.30322990 0.30322990 1.0 -0.31333756 0.31333756 0.31333756 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