convergence of SCF calculations for metallic systems in CP2K

S. Ling lsl.m... at googlemail.com
Mon Oct 3 17:28:54 CEST 2011


Hello all,

I am preparing to start some new calculations for a very large system
in which we have silver as substrate. I heard some comments saying
that the SCF calculations converge very slowly for metallic systems in
CP2K. I want to check if any of you have such experience with CP2K. If
yes, could you tell me how did you deal with this problem? Any hints
on special keywords to be set in the inputs? I also heard about some
new developments of CP2K to address this problem. Could you give me
some update suggestions?

Thank you very much.

Sanliang




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