[CP2K-user] [CP2K:18342] Creating a guess structure for MOF for optimization on CP2K

['Kusum Kumari' via cp2k]

I agree that this might be due to the lattice vectors translations some atom
replicating into the same position as the another existing atom.
*But how can we overcome this, can someone please suggest about the 
modelling part of MOF for creating a correct guess structure which can get 
optimized on CP2K.*
It would be a great help!

Regards 
Kusum

On Tuesday, January 17, 2023 at 9:59:19 PM UTC+5:30 anton.s.l... at gmail.com 
wrote:

> Hi,
>
> probably you've got the same issue: 
> https://groups.google.com/g/cp2k/c/N9PCXBoL8ao/m/ahOJfQjsCQAJ
>
> Yours,
>
> Anton
> 17.01.2023 17:14, 'Kusum Kumari' via cp2k пише:
>
> Hi all, 
> I am actually a new user to CP2K software, i just wanted to optimize the 
> NU-1000 mof on CP2K, i have used material studio to create my guess 
> structure however, after submitting job ,it gives following error:
>
>  GEOMETRY wrong or EMAX_SPLINE too small!   
>
> I am attaching my input file, kindly suggest.Thanks in advance.
>
>
>
> Disclaimer:- This footer text is to convey that this email is sent by one 
> of the users of IITH. So, do not mark it as SPAM.
> -- 
> 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/a72ab3a9-7277-4538-864f-5cda86c668e5n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/a72ab3a9-7277-4538-864f-5cda86c668e5n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
>
-- 


Disclaimer:- This footer text is to convey that this email is sent by one 
of the users of IITH. So, do not mark it as SPAM.

-- 
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/1285c1ca-7097-4b0a-8296-41e3db5d6ec5n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230117/9b7dff8f/attachment.htm>