<html> <head> <style></style></head> <body class='hmmessage'><div dir='ltr'><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><div><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 id="FontBreak"></font><br><br><div><font style="" face="Courier New">----------</font></div><font style="" face="Courier New" color="#666666"><b>Henrique C. S. Junior</b><br></font><div><font style="" face="Courier New" color="#666666">Químico Industrial - UFRRJ<br>Mestrando em Química Inorgânica - UFRRJ<br></font></div><div><font style="" face="Courier New" color="#666666">Centro de Processamento de Dados - PMP</font></div><br><br><div><hr id="stopSpelling">Date: Sat, 18 Jul 2015 01:46:08 -0700<br>From: rolf.d...@gmail.com<br>To: cp...@googlegroups.com<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 class="ecxgmail_quote" 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>To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br>To post to this group, send email to <a href="mailto:cp...@googlegroups.com">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/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br></div></div> </div></body> </html>