[QE-users] DFT+U and surfaces -- convergence

[Roberto Gomes de Aguiar Veiga]

Dear Espresso users, 

my question is not related to any specific system, since it always
happened to all of them. When I perform DFT+U calculations for bulk
systems (e.g., NiO, Fe2O3, YIG, etc), they usually converge very
quickly. However, when I try to perform calculations for the
corresponding surfaces, they do not converge. I've been using
mixing_mode='local-TF' and descreasing mixing_beta to values as low as
0.05 for the surface calculations, with no success. Can any of you with
experience in this kind of simulation (DFT+U and surfaces) share what
you usually do to have converged calculations? 

Best regards, 

Roberto 
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