[Pw_forum] k_points

[raheleh vaziri]

Dear Paolo
 
Thanks very much for your reply. I read the lectures and I understand that offset shift only points and not change the total energy. Am I wrong? 
I calculated energy for a system with two kinds of k_points (2 2 5 0 0 0 and 2 2 5 1 1 1) and I observed different energy for each of them. How to determine the offset for any kpoints? Is there need for convergence?
Thanks in advance

Mahkameh Vaziri
  PhD student of physical chemistry
K. N. Toosi university of Technology, Tehran, Iran


      
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