[CP2K-user] [CP2K:18340] Creating a guess structure for MOF for optimization on CP2K

'Kusum Kumari' via cp2k cp2k at googlegroups.com
Tue Jan 17 16:14:14 UTC 2023

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+unsubscribe 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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230117/357eeb51/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nu1000.xyz
Type: chemical/x-xyz
Size: 67788 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230117/357eeb51/attachment-0001.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nu1000.inp
Type: chemical/x-gamess-input
Size: 2078 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230117/357eeb51/attachment-0001.inp>

More information about the CP2K-user mailing list