[CP2K:6794] Re: GEOMETRY wrong or EMAX_SPLINE too small!

Henrique C. S. Junior henri... at gmail.com
Sat Jul 18 12:07:25 UTC 2015

Thanks, Rolf,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?By the way, I've used Avogadro2 to generate my input (so I don't have to write it from scratch).

----------Henrique C. S. Junior
Químico Industrial - UFRRJ
Mestrando em Química Inorgânica - UFRRJ
Centro de Processamento de Dados - PMP

Date: Sat, 18 Jul 2015 01:46:08 -0700
From: rolf.d... at gmail.com
To: cp... at googlegroups.com
Subject: [CP2K:6794] Re: GEOMETRY wrong or EMAX_SPLINE too small!

Too atoms are too close ?
WARNING| Particles:      96     25 at distance [au]:     0.00075400 less than:      0.01889726; increase EMAX_SPLINE.
When i encounter this error, i'll change the geometry of the involved atoms and it goes smoothly after.

On Friday, July 17, 2015 at 10:01:18 PM UTC+2, Henrique Junior wrote:Doing my first steps with cp2k I've bumped in this error: GEOMETRY wrong or EMAX_SPLINE too small! (files attached).
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).
(I'm not trying broken symmetry yet, this is just my first attempt).

Thanks in advance

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
To post to this group, send email to cp... at googlegroups.com.
Visit this group at http://groups.google.com/group/cp2k.
For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150718/5183bd99/attachment.htm>

More information about the CP2K-user mailing list