Dear Bernard, if it converges to a finite value, your system is a solid (a crystal or a glass), not a fluid, so it makes no sense to compute the diffusion coefficient with MD, as the time scale for diffusion in solids are dictated by defect diffusion, which takes place on a much longer time scale than a MD simulation.
NB: The MSD is also printed out (together with the temperature of each species) in the standard output of cp.x, every iprint. Regards Sandro On 30/04/2010 17:28, Bertrand SITAMTZE wrote: > Dear Sandro, > > Thanks very much for giving tangible responses to my questions. > My aim was to compute the diffusion coefficient using the linear > dependence of the MDS(t). Now that it converge to a finite value, how > should I proceed? > > Your help is of great interest for me. > Thanks once again > > **************************** > Bertrand SITAMTZE YOUMBI > Laboratory of Material Sciences > Department of Physics > University of Yaounde I-Cameroon > ************************************ > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Sandro Scandolo, ICTP | http://www.ictp.it/~scandolo -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100501/a3982551/attachment.htm
