As Nicola said, what matters are the energy differences. Please, check that the forces and stresses are converged. From a practical point of view that is enough. To be happy, I prefer that the energy also converge. I think the non convergence is the (frequent) fault of the pseudopotential. If you are worrried enough, try to generate a new pseudopotential, and chek that is yet transferible. Cheers Eduardo Menendez -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111121/49b64371/attachment.htm
[Pw_forum] Problem With Total-Energy Convergence vs. ecutwfc
Eduardo Ariel Menendez Proupin Mon, 21 Nov 2011 23:26:04 +0100
- [Pw_forum] Problem With Total-Energy Conver... Vic Bermudez
- [Pw_forum] Problem With Total-Energy C... Nicola Marzari
- [Pw_forum] Problem With Total-Energy C... Eduardo Ariel Menendez Proupin