[CP2K-user] [CP2K:18755] Re: Keeping unique (labelled) name for atoms in the output file

[DMITRII Drugov]

Dear Fabian,

Thank you so much for this response.

Best regards,
Dmitrii

On Tue, May 2, 2023 at 10:48 PM fabia... at gmail.com <fabianducry at gmail.com>
wrote:

> 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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