[Pw_forum] Mean Square Displacement (MSD) of atoms

[Changru Ma]

Dear Bertrand,

Positions of each ions during the dynamics will be written in $outdir/prefix.pos every iprint steps. They are sorted by specie, and converted to real a.u. coordinates.

You have to write a code yourself to calculate the MSD. Understanding molecular simulation: from algorithms to applications by Daan Frenkel and Berend Smit page 91 and page 95 might be helpful.

Best wishes,
Changru

On 17 Jan, 2011, at 18:06, Bertrand SITAMTZE wrote:

> Dear all,
> 
> I have performed ab-initio Molecular Dynamics within the CP code and I would like to collect the MSD of each ions during the dynamics.
> 
> Please could somebody tell me how to proceed from QE output?
> 
> Thanks very much for your answers
> 
> ********************************
> Bertrand SITAMTZE YOUMBI, PhD
> Laboratory of Material Sciences
> University of Yaounde I-Cameroon
> *****************************
> 
> 
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---
Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel: +39 040 375 8713 (Elettra)
      +39 040 378 7870 (SISSA)
http://www.sissa.it/~crma
---

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