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

[Anne B]

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


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200325/b3a859fe/attachment.htm>