[Pw_forum] How to calculate Mean Square Displacement (MSD)

Vahid Askarpour vh261281 at dal.ca
Mon Oct 30 13:00:01 CET 2017

There is a collection of fortran codes (for VASP mainly but can easily be adapted) for processing simulation output including MSD calculation and the treatment of periodic images. They can be found at https://github.com/boates under the Physics repository (see msd.f90).



Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada

On Oct 30, 2017, at 4:29 AM, Nam Tran <vnt981 at uowmail.edu.au<mailto:vnt981 at uowmail.edu.au>> wrote:

Dear QE experts,

I am trying to evaluate MSD for my simulation.
My problem is that when an atom exits the simulation cell.
I do not know whether I should consider the distance with atom that goes about outside the box (a) or its image (b). Please check the image below (Blue is the original position t=0, red is the position at time t)

<Screenshot from 2017-10-30 14-53-57.png>
Best Regards
Nam Tran
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