<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">
Hi Axel,<div><br class="webkit-block-placeholder"></div><div>you're absolutely right. That would be the way to go and at the moment is not implemented in cp2k.</div><div><br class="webkit-block-placeholder"></div><div>Cheers</div><div>Teo</div><div><br><div><div>On 17 Jun 2008, at 15:58, Axel wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><br></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">to the best of my knowledge, this is not (yet) possible in cp2k,</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">but i may be wrong (there is a _lot_ of code in cp2k...)</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><br></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">using a large number of individual constraints will become</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">quite time consuming and may get you into convergence problems.</font></p> </blockquote></div><br></div></body></html>