Dear Users, Can anyone give me some advice on how best to accelerate the convergence of GGA+U calculations for f-lectron systems.
Starting the standard GGA calculations, which converged with no issues, I increased U in small steps: U=0.1, U=0,2, etc....but even U=0.1 couldn't converge. Any generic advice on how to alleviate this problem will be appreciated. Thanks!
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
