<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Bertrand,<div><br><div>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.</div><div><br></div><div>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.</div><div><br></div><div>Best wishes,</div><div>Changru</div><div><br><div><div>On 17 Jan, 2011, at 18:06, Bertrand SITAMTZE wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font: inherit;">Dear all,<br><br>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.<br><br>Please could somebody tell me how to proceed from QE output?<br><br>Thanks very much for your answers<br><br>********************************<br>Bertrand SITAMTZE YOUMBI, PhD<br>Laboratory of Material Sciences<br>University of Yaounde I-Cameroon<br>*****************************<br><br></td></tr></tbody></table><br>
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---<br>Changru Ma<br>SISSA & Theory@Elettra group<br>email: <a href="mailto:crma@sissa.it">crma@sissa.it</a><br>tel: +39 040 375 8713 (Elettra)<br> +39 040 378 7870 (SISSA)<br><a href="http://www.sissa.it/~crma">http://www.sissa.it/~crma</a><br>---
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