<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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