[Pw_forum] Getting value of mixing_beta

[Nicola Marzari]

> On Fri, Jan 31, 2014 at 11:00 AM, Ganjar Kurniawan <zargan88 at yahoo.com
> <mailto:zargan88 at yahoo.com>> wrote:
>     my question is how to get the suitable value of mixing_beta for mine
>     or any system without doing try and error calculation???


Mostly, trial and error. Small systems, easy to converge, are probably
in the ball park of 0.3-0.7 . The larger and the more difficult they are
to converge, the smaller the beta - 0.2, 0.1, 0.05 ...

As long as the system converges, it doesn't matter which beta you
use, but larger betas will be more efficient. So, use the largest that
still works.

			nicola



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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL