Hello, It does NOT matter whether you refold or not the coordinates since you have to calculate the smallest distance between atoms (eventually using periodic images) to get MSD.
Pascal Prateek Mehta <prateekmehta.in at gmail.com> wrote:Hi all, I am using pwscf to perform MD. I was wondering if the atomic positions in the output file are the unfolded coordinates or are they refolded back into the periodic cell. I see there is a flag "refold_pos" which is specified as false in a default MD run. I ask because I want to calculate the mean square displacements. Prateek _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum >----------------- Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.boulet at univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140514/f7bfc9d7/attachment.html
