[Pw_forum] mp vs mv

[Axel Kohlmeyer]

On Sun, Apr 22, 2012 at 6:40 AM, Farzad Molani <farzad_c81 at yahoo.com> wrote:

> Hi,
> in both cases a, b and c are semilar, just smearing is different, in both
> case I used 0.01 for smearing. so why I get differnt results for total
> energy?
>

are your calculations converged with respect to the number of k-points?

axel.



>
> Farzad Molani,
> Ph.D Student,
> Department of Theoretical Physical Chemistry,
> K. N. Toosi University of Technology,
> Tehran, Iran.
> Tel.: 009891 4442 3308
> Tel.: 009821 2306 4280
> Fax: 009821 2285 3650
> Web: http://www.chem.kntu.ac.ir/~sjalili:/
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Dr. Axel Kohlmeyer
akohlmey at gmail.com  http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120422/223c52ec/attachment.htm