K-point convergence
Posted: Thu Jun 09, 2016 11:49 pm
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
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