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K-point convergence

Posted: Thu Jun 09, 2016 11:49 pm
by spicykamal
Hi VASP-users

In general, is it necessary to optimize the cell completely (non zero NSW) especially for large atom systems while doing the k-point convergence or we should get just single point energy calculation and once a typical convergence criteria is achieved we should do complete relaxation?
Best Regards
Kamal Choudhary

Re: K-point convergence

Posted: Fri Jun 10, 2016 9:34 am
by admin
This is up to you which level of precision will you adopt.
Using NSW=1 gives you a valid result, but less precise
than NSW > 1 .