<div dir="ltr">Dear Mohamed,<div><br></div><div> Please notice that the timing of your question is not the optimal - for example our University is closed around these days, thus few colleagues that might be potential respondents are not at work. And your question is not very easy, at least without the input and output (at least the geometry, to understand how large the deviations are).</div> <div><br></div><div> My uneducated guess is that the convergence criteria and numerical parametres cause the symmetry to break somewhat. In many other codes the symmetry is imposed and held fixed during the relaxation, but this is not the case in the case of CP2K. If there is no physical reason why the symmetry might be lowered, you could try increasing the accuracy and seeing if the deviation in the structural quantities is reduced.</div> <div><br></div><div> Greetings from Zurich,</div><div><br></div><div> apsi</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/12/31 mohamed khuili <span dir="ltr"><<a href="mailto:khuili...@gmail.com" target="_blank">khuili...@gmail.com</a>></span><br> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div style="text-align:center"><u><font size="4"><b>No reply!!!</b></font></u><br></div><br>Le lundi 30 décembre 2013 13:20:58 UTC, mohamed khuili a écrit :<div> <div class="h5"><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><p style="text-align:center;clear:both"><a style="margin-left:1em;margin-right:1em" href="https://lh3.googleusercontent.com/-vla8hI4PRNc/UsFzJ_ueSaI/AAAAAAAAAFM/0K5kIkp6qQk/s1600/syst.png" target="_blank"><img border="0" height="246" width="320"></a></p> <span lang="en"><span>hello</span><span>, happy new year</span><br><span>I ask you to</span> <span>help me</span> <span>find</span> <span>the</span> <span>solution</span> <span>to my problem</span> <span>of optimization:</span><br> <span>my problem is</span> <span>when the</span> <span>program completes</span> <span>successfully</span> <span>optimizing</span> <span>I find</span> <span>most of the</span> <span>atoms</span> <span>are not linked</span> <span>to each other</span><span>,</span> <span>and</span> <span>the</span> <span>Zn</span><span>-O</span> <span>distances</span> <span>Zn</span><span>-Zn</span> <span>and</span> <span>OO</span> <span>are not the</span> <span>same</span> <span>in the</span> <span>supercell</span><span>.</span><br> <span>you find</span> <span>attached</span> <span>the</span> <span>image before and</span> <span>after</span> <span>optimization</span><br><br><br><br><br> -------- Informations at step = 140 ------------<br> Optimization Method = BFGS<br> Total Energy = -1225.3956552841<br> Internal Pressure [bar] = 124.0112044496<br> Real energy change = -0.0000027184<br> Predicted change in energy = -0.0000010497<br> Scaling factor = 0.2686282801<br> Step size = 0.0015580487<br> Trust radius = 0.4724315332<br> Decrease in energy = YES<br> Used time = 140.367<br><br> Convergence check :<br> Max. step size = 0.0015580487<br> Conv. limit for step size = 0.0030000000<br> Convergence in step size = YES<br> RMS step size = 0.0003676384<br> Conv. limit for RMS step = 0.0015000000<br> Convergence in RMS step = YES<br> Max. gradient = 0.0003428922<br> Conv. limit for gradients = 0.0004500000<br> Conv. in gradients = YES<br> RMS gradient = 0.0000829366<br> Conv. limit for RMS grad. = 0.0003000000<br> Conv. in RMS gradients = YES<br> Pressure Deviation [bar] = 24.0112044496<br> Pressure Tolerance [bar] = 100.0000000000<br> Conv. for PRESSURE = YES<br> -----------------------------<u></u>----------------------<br><br> *****************************<u></u>******************************<u></u>********************<br> *** GEOMETRY OPTIMIZATION COMPLETED ***<br> *****************************<u></u>******************************<u></u>********************<br><br><span>thank you<br><br><br></span></span></div></blockquote></div></div></div><div class="HOEnZb"><div class="h5"> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>.<br> </div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari P Seitsonen / <a href="mailto:Ari.P.S...@iki.fi">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/">http://www.iki.fi/~apsi/</a><br> Physikalisch-Chemisches Institut der Universität Zürich<br> Tel: +41 44 63 55 44 97 / Mobile: +41 79 71 90 935 </div>