[CP2K-user] Different kinds of atoms for the same element?

[Matt W]

Hi Anne,

the XYZ output doesn't preserve the numbers but should read in correctly. 
You should see an extra KIND in the output if you run with PRINT_LEVEL 
MEDIUM. If you add 'ELEMENT Cu' you can call the things whatever you like 
and they will still be of the element type given. 

Matt

On Wednesday, March 25, 2020 at 6:52:30 PM UTC, Anne B wrote:
>
> Hello CP2K community,
>
> My simulation requires 2 different kinds of atoms for the same element, 
> with the KIND sections shown below. This is needed to apply core correction 
> to one group and not the other. However, in the output XYZ file with 
> positions, I only see Cu and not Cu2. It appears that both were merged 
> under the same element name. In the manual 
> <https://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#ELEMENT> 
> for KIND, it says that the element is guessed from the KIND name. Is the 
> simulation still keeping track of the 2 different kinds of Cu specified? 
> (one with core correction and one without) 
>
> Any help is greatly appreciated.
> Thanks,
> Anne
>
>
> ELEMENT {Word}
> *The element of the actual kind (if not given it is inferred from the kind 
> name)"*
>
>     &KIND Cu
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q11
>       CORE_CORRECTION [...]
>     &END KIND
>
>
>     &KIND Cu2
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q11
>     &END KIND
>
>
>
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