<div dir="ltr">Hi Anne,<div><br></div><div>the XYZ output doesn't preserve the numbers but should read in correctly. You should see an extra KIND in the output if you run with PRINT_LEVEL MEDIUM. If you add 'ELEMENT Cu' you can call the things whatever you like and they will still be of the element type given. </div><div><br></div><div>Matt<br><br>On Wednesday, March 25, 2020 at 6:52:30 PM UTC, Anne B wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hello CP2K community,</div><div><br></div><div>My simulation requires 2 different kinds of atoms for the same element, with the KIND sections shown below. This is needed to apply core correction to one group and not the other. However, in the output XYZ file with positions, I only see Cu and not Cu2. It 
appears that both were merged under the same element name. In the <a href="https://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#ELEMENT" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FKIND.html%23ELEMENT\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGabOtfyIVOegvWVjawo2YwrNjItQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FKIND.html%23ELEMENT\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGabOtfyIVOegvWVjawo2YwrNjItQ';return true;">manual</a> for KIND, it says that the element is guessed from the KIND name. Is the simulation still keeping track of the 2 different kinds of Cu specified? (one with core correction and one without) <br></div><div><br></div><div>Any help is greatly appreciated.</div><div>Thanks,<br></div><div>Anne<br><div><table summary="keyword_description"><tbody><tr><td><br></td>
               </tr>
               <tr>
                  <td><br></td>
                  <td>ELEMENT {Word}<br></td></tr></tbody></table>
                  <i>The element of the actual kind (if not given it is inferred from the kind name)"</i></div><i></i></div><div><br></div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:#000">    </span><span style="color:#660">&</span><span style="color:#000">KIND </span><span style="color:#606">Cu</span><span style="color:#000"><br>      BASIS_SET DZVP</span><span style="color:#660">-</span><span style="color:#000">MOLOPT</span><span style="color:#660">-</span><span style="color:#000">SR</span><span style="color:#660">-</span><span style="color:#000">GTH<br>      POTENTIAL GTH</span><span style="color:#660">-</span><span style="color:#000">PBE</span><span style="color:#660">-</span><span style="color:#000">q11<br>      CORE_CORRECTION </span><span style="color:#660">[...]</span><span style="color:#000"><br>    </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> KIND<br><br><br>    </span><span style="color:#660">&</span><span style="color:#000">KIND </span><span style="color:#606">Cu2</span><span style="color:#000"><br>      BASIS_SET DZVP</span><span style="color:#660">-</span><span style="color:#000">MOLOPT</span><span style="color:#660">-</span><span style="color:#000">SR</span><span style="color:#660">-</span><span style="color:#000">GTH<br>      POTENTIAL GTH</span><span style="color:#660">-</span><span style="color:#000">PBE</span><span style="color:#660">-</span><span style="color:#000">q11<br>    </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> KIND</span></div></code></div><div><br></div><br></div></blockquote></div></div>