System = NiO # better convergence for small kpt grids ISMEAR = 2 SIGMA = 0.05 # converge wave functions EDIFF = 1.E-7 # the energy window to optimize projector channels (absolute) EMIN = -3 EMAX = 10 LMAXMIX = 6 # project to Ni d and O p states LORBIT = 14 LOCPROJ = "1 : d : Pr 2 : p : Pr" # CSC flags ICHARG = 5 NELM = 1000 NELMIN = 1000 NELMDL = -2 IMIX=1 BMIX=0.5 AMIX=0.02 LSYNCH5=True