[Pw_forum] diffusion constants and refolded positions

[Paolo Giannozzi]

On Oct 15, 2011, at 6:55 , Martin Andersson wrote:

> I am currently performing 'md' calculations with pw.x and for
> visualization purposes I use refold_pos=.true.
>
> The question is: Do the calculated diffusion constants take into  
> account
> this or are they too large when atoms jump from one side of the box to
> the other?

interesting question. I am afraid that the diffusion coefficient will  
turn
out to be wrong, but only (computer) experiments, or a deep look at
the code, can give a more reliable answer

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222