<div dir="ltr">Dear Fabian,<div><br></div><div>Thank you so much for this response.</div><div><br></div><div>Best regards,</div><div>Dmitrii</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, May 2, 2023 at 10:48 PM <a href="mailto:fabia...@gmail.com">fabia...@gmail.com</a> <<a href="mailto:fabianducry@gmail.com">fabianducry@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hi Dmitrii,</div><div><br></div><div>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.<br><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/MOTION/PRINT/TRAJECTORY.html#PRINT_ATOM_KIND" target="_blank">https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/MOTION/PRINT/TRAJECTORY.html#PRINT_ATOM_KIND</a></div><div><br></div><div>Cheers,</div><div>Fabian<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 2 May 2023 at 13:19:21 UTC+2 DMITRII Drugov wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear CP2K community,<div><br></div><div>Could anybody suggest how to keep the labelled name for the atoms in the output file?</div><div>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.</div><div>   &KIND B1<br>      BASIS_SET DZVP-MOLOPT-SR-GTH <br>      POTENTIAL GTH-PBE-q3<br>    &END KIND<br>    &KIND O20<br>      BASIS_SET DZVP-MOLOPT-GTH<br>      POTENTIAL GTH-PBE-q6<br>    &END KIND<br>    &KIND O01<br>      BASIS_SET DZVP-MOLOPT-GTH<br>      POTENTIAL GTH-PBE-q6<br>    &END KIND<br>    &KIND C20<br>      BASIS_SET DZVP-MOLOPT-GTH<br>      POTENTIAL GTH-PBE-q4<br>    &END KIND<br>    &KIND C01<br>      BASIS_SET DZVP-MOLOPT-GTH<br>      POTENTIAL GTH-PBE-q4<br>    &END KIND<br></div><div><br></div><div>However, in the output file, I always get only an atom type without its label.</div><div><br></div><div>I would greatly appreciate your advice on this.</div><div><br></div><div>Kind regards,</div><div>Dmitrii</div><div><br></div></div>
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