[Pw_forum] QE MD trajectory

[Pascal BOULET]

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
Tel. +33 413 55 18 10
Fax  +33 413 55 18 50
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