[CP2K-user] CP2K confused by carbon coordinate?

Travis polla... at gmail.com
Tue Feb 18 23:06:11 UTC 2020


Some of your atoms have a tab instead of spaces after them. Probably 
getting hung up on that.


On Tuesday, February 18, 2020 at 5:20:36 PM UTC-4, Ben Rich wrote:
> Hello,
> I am attempting to run a simple geometry optimization and I am strangely 
> getting an error of "Unknown element of kind <C   >," or "Unknown element 
> of kind <C   1.753420>," where 1.753420 is just the x coordinate of some 
> carbon. It seems that cp2k is having trouble distinguishing the element 
> kind with the follow spaces and coordinates. Is there a known solution to 
> this problem?
> Regards,
> Ben Rich
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200218/77612b55/attachment.htm>

More information about the CP2K-user mailing list