<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<br><br>On Saturday, July 18, 2015 at 1:07:30 PM 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><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></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><div><hr>Date: Sat, 18 Jul 2015 01:46:08 -0700<br>From: <a href="javascript:" target="_blank" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">rolf...@gmail.com</a><br>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>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>
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