[CP2K-user] CP2K confused by carbon coordinate?

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


Hi,

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

-T

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
>
>
>
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