Dear Bertrand, Positions of each ions during the dynamics will be written in $outdir/prefix.pos every iprint steps. They are sorted by specie, and converted to real a.u. coordinates.
You have to write a code yourself to calculate the MSD. Understanding molecular simulation: from algorithms to applications by Daan Frenkel and Berend Smit page 91 and page 95 might be helpful. Best wishes, Changru On 17 Jan, 2011, at 18:06, Bertrand SITAMTZE wrote: > Dear all, > > I have performed ab-initio Molecular Dynamics within the CP code and I would > like to collect the MSD of each ions during the dynamics. > > Please could somebody tell me how to proceed from QE output? > > Thanks very much for your answers > > ******************************** > Bertrand SITAMTZE YOUMBI, PhD > Laboratory of Material Sciences > University of Yaounde I-Cameroon > ***************************** > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Changru Ma SISSA & Theory at Elettra group email: crma at sissa.it tel: +39 040 375 8713 (Elettra) +39 040 378 7870 (SISSA) http://www.sissa.it/~crma --- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110117/0842b955/attachment.htm
