<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "> <br><div><div>On 6 Dec 2007, at 22:52, Rad wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">How far are you in <span class="Apple-style-span" style="-webkit-text-stroke-width: -1; ">implemnting the actual cell optimization module?</span></font></p> </blockquote></div><br><div>Is there a clean way of doing that? </div><div>What CPMD does is (i.e. alternatively optimize particles and cells) is not, in my opinion, strong enough..</div><div><br class="webkit-block-placeholder"></div><div>I think that Axel suggestion is anyway the proper way to go.</div><div><br></div><div>teo</div></body></html>