<div dir="ltr"><div>Dear Shabnam,</div><div><br></div><div>You are saying the structure is correct, but are the lattice parameters okay as well? Could it be that two periodic images of atoms are too close to each other?</div><div><br></div><div>A similar problem was resolved by making sure the cell parameters didn't lead to intersecting atoms:</div><div><a href="https://groups.google.com/forum/#!topic/cp2k/lC9jL1SDCvM">https://groups.google.com/forum/#!topic/cp2k/lC9jL1SDCvM</a></div><div><br></div><div>Yours sincerely,</div><div>Patrick Gono<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Sep 23, 2019 at 10:01 AM shabnam borji <<a href="mailto:shabna...@gmail.com">shabna...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><span style="font-family:arial,sans-serif"><font size="2">


        
        
        
        


</font></span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:arial,sans-serif"><font size="2">Dear
CP2k users,</font></span></p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:arial,sans-serif"><font size="2"><br></font></span>

</p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:arial,sans-serif"><font size="2">I
am trying to do equilibration in constant volume on a polymer by use
of classical MD simulation.</font></span></p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:arial,sans-serif"><font size="2">But
, at the starting point, the calculation stopping by following error:</font></span></p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><pre><span style="font-family:arial,sans-serif"><font size="2">"GEOMETRY wrong or EMAX_SPLINE too small!"</font><font size="2">

Geometry is not wrong,</font></span></pre><p style="margin-bottom:0in;line-height:100%">
<span style="font-family:arial,sans-serif"><font size="2"><br></font></span>

</p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:arial,sans-serif"><font size="2"><br></font></span>

</p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:arial,sans-serif"><font size="2">Can
anyone help me?</font></span></p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:arial,sans-serif"><font size="2"><br></font></span>

</p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:arial,sans-serif"><font size="2">Regards,</font></span></p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:arial,sans-serif"><font size="2"><br></font></span>

</p><span style="font-family:arial,sans-serif"><font size="2">

</font></span></div>

<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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/cebe99c3-9eb9-4c16-bc22-6b83c547e7d8%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/cebe99c3-9eb9-4c16-bc22-6b83c547e7d8%40googlegroups.com</a>.<br>
</blockquote></div>