[Pw_forum] QE MD trajectory

Pascal BOULET pascal.boulet at univ-amu.fr
Wed May 14 08:42:13 CEST 2014


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

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Pascal Boulet
Aix-Marseille University 
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: pascal.boulet at univ-amu.fr
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