[CP2K-user] [CP2K:18754] Re: Keeping unique (labelled) name for atoms in the output file

[fabia...@gmail.com]

Hi Dmitrii,

The print sections in &MOTION have the PRINT_ATOM_KIND keyword to write the 
kind (e.g. B1 in your example) instead of the element.
https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/MOTION/PRINT/TRAJECTORY.html#PRINT_ATOM_KIND

Cheers,
Fabian
On Tuesday, 2 May 2023 at 13:19:21 UTC+2 DMITRII Drugov wrote:

> Dear CP2K community,
>
> Could anybody suggest how to keep the labelled name for the atoms in the 
> output file?
> For example, I have several carbon and oxygen atoms which I want to keep 
> unique in the output file (see below). I will run long-term ab initio MD.
>    &KIND B1
>       BASIS_SET DZVP-MOLOPT-SR-GTH 
>       POTENTIAL GTH-PBE-q3
>     &END KIND
>     &KIND O20
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>     &KIND O01
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>     &KIND C20
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND C01
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>
> However, in the output file, I always get only an atom type without its 
> label.
>
> I would greatly appreciate your advice on this.
>
> Kind regards,
> Dmitrii
>
>

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