[CP2K-user] CP2K confused by carbon coordinate?

Ben Rich tigg... at gmail.com
Wed Feb 19 02:59:53 UTC 2020


Hello Travis,

Thank you! The job is running properly now.

Regards,
Ben Rich

On Tuesday, February 18, 2020 at 6:06:11 PM UTC-5, Travis wrote:
>
> 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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