<div dir="ltr">Hi,<div><br></div><div>I think the lattice parameters are off - you give a set on nonorthogonal lattice vectors and then you specify the angles - I have no idea what this does.</div><div><br></div><div>Try with just the lattice vectors or giving ABC and alpha_beta_gamma</div><div><br></div><div>Matt<br><br>On Sunday, July 19, 2015 at 4:11:55 AM UTC+1, Henrique Junior wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div style="font-family:monospace,monospace">
<p style="margin-bottom:0cm;line-height:100%">Thank you for all
your patience answering my questions, friends, but here I go again:</p>
<p style="margin-bottom:0cm;line-height:100%">I'm testing with
another structure (attached, determined by X-Ray diffraction too).
Looking at the manual I've tried this (with arbitrary values like
9.0, 99.0, 999.0 etc for EMAX_SPLINE just for a try):</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%">&FORCE_EVAL</p>
<p style="margin-bottom:0cm;line-height:100%"> &MM</p>
<p style="margin-bottom:0cm;line-height:100%"> &FORCEFIELD</p>
<p style="margin-bottom:0cm;line-height:100%"> &SPLINE</p>
<p style="margin-bottom:0cm;line-height:100%"> EMAX_SPLINE
99.0</p>
<p style="margin-bottom:0cm;line-height:100%"> &END
SPLINE</p>
<p style="margin-bottom:0cm;line-height:100%"> &END
FORCEFIELD</p>
<p style="margin-bottom:0cm;line-height:100%"> &END MM</p>
<p style="margin-bottom:0cm;line-height:100%">...</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%">The error persists:</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%"> WARNING| Particles:
30 17 at distance [au]: 0.00113006 less than:
0.01889726; increase EMAX_SPLINE.</p>
<p style="margin-bottom:0cm;line-height:100%">
</p>
<p style="margin-bottom:0cm;line-height:100%">
******************************************************************</p>
<p style="margin-bottom:0cm;line-height:100%"> *** ERROR in
build_neighbor_lists (MODULE fist_neighbor_lists) ***</p>
<p style="margin-bottom:0cm;line-height:100%">
******************************************************************</p>
<p style="margin-bottom:0cm;line-height:100%">
</p>
<p style="margin-bottom:0cm;line-height:100%"> *** GEOMETRY wrong
or EMAX_SPLINE too small! ***</p>
<p style="margin-bottom:0cm;line-height:100%">
</p>
<p style="margin-bottom:0cm;line-height:100%"> *** Program stopped
at line number 654 of MODULE fist_neighbor_lists ***</p>
<p style="margin-bottom:0cm;line-height:100%">
</p>
<p style="margin-bottom:0cm;line-height:100%">The distance that
CP2K is complaining about (0.00113006 au) is equal to 5.98001996e-04
A (very, very small) but as far as I can see, my coordinates havent
changed in my input (compared to my .cif file) and everything is OK.</p>
<p style="margin-bottom:0cm;line-height:100%">I have deleted some
units from my unitary cell because I'm using FPBU to test specific
Cu—Cu distances.</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
</div></div><div><br><div class="gmail_quote">2015-07-18 17:53 GMT-03:00 Matt W <span dir="ltr"><<a href="javascript:" target="_blank" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">Matt...@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">Hi, <div><br>maybe you've got your lattice parameters incorrect then? Two atoms are on top of each other with.</div><div><br></div><div>Matt<span><br><br>On Saturday, July 18, 2015 at 1:07:30 PM UTC+1, Henrique Junior wrote:</span><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div dir="ltr"><span><font face="Courier New,sans-serif" color="#000000">Thanks, Rolf,</font><div><font face="Courier New,sans-serif" color="#000000">In this case, the structure was determined using X-Ray diffraction and hydrogens are optimized via DFT, so, the structure is probably correct. Is there a way to fix this problem wothout changing my structure?</font></div></span><div><span><font face="Courier New,sans-serif" color="#000000">By the way, I've used Avogadro2 to generate my input (so I don't have to write it from scratch).<br></font><br><br><div><font face="Courier New">----------</font></div><font face="Courier New" color="#666666"><b>Henrique C. S. Junior</b><br></font><div><font face="Courier New" color="#666666">Químico Industrial - UFRRJ<br>Mestrando em Química Inorgânica - UFRRJ<br></font></div><div><font face="Courier New" color="#666666">Centro de Processamento de Dados - PMP</font></div><br><br></span><div><span><hr>Date: Sat, 18 Jul 2015 01:46:08 -0700<br></span>From: <a rel="nofollow">rolf...@gmail.com</a><br>To: <a rel="nofollow">cp...@googlegroups.com</a><span><br>Subject: [CP2K:6794] Re: GEOMETRY wrong or EMAX_SPLINE too small!<br><br><div dir="ltr">Hi,<div><br></div><div>Too atoms are too close ?</div><div><br></div><div>WARNING| Particles: 96 25 at distance [au]: 0.00075400 less than: 0.01889726; increase EMAX_SPLINE.</div><div><br></div><div>When i encounter this error, i'll change the geometry of the involved atoms and it goes smoothly after.<br><br>On Friday, July 17, 2015 at 10:01:18 PM UTC+2, Henrique Junior wrote:<blockquote style="border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Doing my first steps with cp2k I've bumped in this error: GEOMETRY wrong or EMAX_SPLINE too small! (files attached).<br>My intention is to use cp2k to calculate the magnetic coupling in solid state between two coppers (by evaluating different possible distances of Cu-Cu interactions).<br>(I'm not trying broken symmetry yet, this is just my first attempt).<br><br>Thanks in advance<br></div></blockquote></div></div>
<br>-- <br>You received this message because you are subscribed to the Google Groups "cp2k" group.<br></span>To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>.<br>To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<span><br>Visit this group at <a href="http://groups.google.com/group/cp2k" rel="nofollow" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a>.<br>For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>.<br></span></div></div> </div></div>
</blockquote></div></div><div><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="javascript:" target="_blank" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+...@googlegroups.com</a>.<br>
To post to this group, send email to <a href="javascript:" target="_blank" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>.<br>
</div></div></blockquote></div><br><br clear="all"><br>-- <br><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(139,139,139)"><font face="monospace, monospace"><b><font color="#808080">Henrique C. S. Junior</font></b><br>Químico Industrial - UFRRJ</font></span></div><div dir="ltr"><span style="color:rgb(139,139,139)"><font face="monospace, monospace">Mestrando em Química Inorgânica - UFRRJ<br>Centro de Processamento de Dados - PMP</font><br></span></div></div></div></div></div></div>
</div>
</blockquote></div></div>