[CP2K-user] [CP2K:18829] GEOMETRY wrong or EMAX_SPLINE too small!

[Puneet Chandel]

Dear Matthias,
Thank you for your kind reply. You are absolutely right about removing 
similar atoms. Now the system is getting converged and the atoms were 
replicating on the exact positions while applying PBC. But when I visualize 
the optimized structure using VMD, there are no bonds between the atoms. 
Can you suggest me something to get bonds between atoms?  

Thanks for your help.

On Monday, May 22, 2023 at 5:28:59 PM UTC+5:30 Krack Matthias wrote:

> Remove all atoms equivalent (because of the PBC) to an already defined 
> one, e.g. atom 12 which is equivalent to atom 11. The list of too short 
> distance warning can help you to identify the redundant atoms.
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Puneet Chandel <puneetch... at gmail.com>
> *Date: *Monday, 22 May 2023 at 13:44
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18825] GEOMETRY wrong or EMAX_SPLINE too small!
>
> Hello,
>
>  
>
> I am running geometry optimization of lattice structure of silicate with 
> one unit cell. I have taken the coordinated from crystallographic database. 
> I use the PBC exactly equal to the edge length given by XRD data so that 
> unit cell can replicate itself. But it gives the error that GEOMETRY wrong 
> or EMAX_SPLINE too small!. Although with  increase in PBC the GO starts but 
> it does not converge and the geometry get distorted because the unit cell 
> do not replicate itself and atoms overlap. 
>
> can anyone suggest how to minimize unit cell with PBC equal to edge 
> length. 
>
>  
>
> Thanks for your help
>
> -- 
> 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 view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/3d6046a0-d3a1-4d3f-ba3b-e0cfe273b419n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/3d6046a0-d3a1-4d3f-ba3b-e0cfe273b419n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1f319213-2806-457d-b942-7f2db2a33eb3n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230522/7366159d/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: MicrosoftTeams-image.png
Type: image/png
Size: 100190 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230522/7366159d/attachment-0001.png>