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
K-point convergence
Moderators: Global Moderator, Moderator
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Re: K-point convergence
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 .
Using NSW=1 gives you a valid result, but less precise
than NSW > 1 .