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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140513/8ca04f12/attachment.html
