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