Keeping unique (labelled) name for atoms in the output file

[DMITRII Drugov]

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

[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

[DMITRII Drugov]

Dear Fabian,

Thank you so much for this response.

Best regards,

Dmitrii

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