<div dir="ltr"><div>Dear All,</div><div><br></div><div>I am trying to perform a geometry optimization calculation of La2Cl7-. I am trying to use the all-electron cc-pVQZ-X2C basis set for La (from <a href="https://www.basissetexchange.org/">https://www.basissetexchange.org/</a>) and TZVP-MOLOPT-GTH basis set with GTH PP for Cl. However, I am getting the following error.</div><div><br></div><div>*******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/  The requested atomic potential <ALL> for element <LA> was not found *<br> *    |                      in the potential file <POTENTIAL>                 *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                  subsys/external_potential_types.F:1570 <br></div><div><br></div><div>I have attached my input file and basis set file for reference. I am not being able to find out whether this error is due to some syntax error in my input file or is it because all-electron calculations cannot be combined with frozen core calculations in cp2k GAPW.</div><div><br></div><div>Thanking in advance for your help/suggestions.<br></div><div><br>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="Arial, sans-serif"><span style="line-height:16.12px">With Regards,</span></font></div><div><font face="Arial, sans-serif">Rajorshi Chattopadhyay,</font></div><div><font face="Arial, sans-serif">PhD Researcher in Mineralogy/Crystallography,</font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Institut für Geologie und Mineralogie,</span></font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Universität zu Köln, Germany<br></span></font></div><div style="font-size:small"><br></div><div style="font-size:small"><span style="line-height:16.12px;font-size:12.8px"></span></div></div></div></div></div></div></div>

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CACTJSRe%3DO6BzHvsnS4Srv9gL95Ct09MdeT-%2BOwBRz%2BQbJ84y5g%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CACTJSRe%3DO6BzHvsnS4Srv9gL95Ct09MdeT-%2BOwBRz%2BQbJ84y5g%40mail.gmail.com</a>.<br />