<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Hi Eric<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">You have to provide valid keys (pseudopotential labels) from the database file GTH_POTENTIALS like “GTH-PBE-q4” for C, e.g. in case you are using PBE as XC functional.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias <o:p></o:p></span></p> <p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Eric Ledieu <eric.ledieu.science@gmail.com><br> <b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Date: </b>Tuesday, 12 April 2022 at 18:32<br> <b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:16842] invalid potential type<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Dear CP2K community,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I am new both to CP2K and ab initio, and I seem to be running into a bit of an issue when it comes to picking potentials. I am running a simple bond formation test in a vacuum. I adapted the ab initio script from the water box exercise, but when I made adjustments to include different kinds of atoms (or tried a different basis set) I ran into some issues. had to switch basis files, as my test molecule has chlorine. I tried a couple different basis files, including GTH_BASIS_SETS and GTH_MOLOPT. I always get some variant of the following error message.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ An invalid potential type <TZV2P-MOLOPT-GTH-q4> was specified for *<br> * | the atomic kind <C *<br> * O/| *<br> * /| | *<br> * / \ qs_kind_types.F:2354 *<br> *******************************************************************************<br> <br> Does any one have any clues as to what I am doing wrong? here are the basis file selection segments and the atom definition section of my input script.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> &DFT<br> ! basis sets and pseudopotential files can be found in cp2k/data<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br> <br> ! Charge and multiplicity<br> CHARGE 0<br> MULTIPLICITY 1<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">... [skipping to kind section] ...<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> ! atom coordinates can be in the &COORD section,<br> ! or provided as an external file.<br> &TOPOLOGY<br> COORD_FILE_NAME vac.xyz<br> COORD_FILE_FORMAT XYZ<br> &END<br> <br> ! MOLOPT basis sets are fairly costly,<br> ! but in the 'DZVP-MOLOPT-SR-GTH' available for all elements<br> ! their contracted nature makes them suitable<br> ! for condensed and gas phase systems alike.<br> &KIND H<br> BASIS_SET TZV2P-MOLOPT-GTH<br> POTENTIAL TZV2P-MOLOPT-GTH-q1<br> &END KIND<br> &KIND O<br> BASIS_SET TZV2P-MOLOPT-GTH<br> POTENTIAL TZV2P-MOLOPT-GTH-q6<br> &END KIND<br> &KIND C<br> BASIS_SET TZV2P-MOLOPT-GTH<br> POTENTIAL TZV2P-MOLOPT-GTH-q4<br> &END KIND<br> &KIND N<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL DZVT-MOLOPT-SR-GTH-q5<br> &END KIND<br> &KIND Cl<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL DZVP-MOLOPT-SR-GTH-q7<br> &END KIND<br> &END SUBSYS<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">any help or leads would be much appreciated, thank you.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">-Eric<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">-- <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/9303eab6-c5cb-4226-9de2-e9aadaac3c0fn%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/9303eab6-c5cb-4226-9de2-e9aadaac3c0fn%40googlegroups.com</a>.<br> <br> <o:p></o:p></p> </div> </body> </html> <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/3284FCFE-B47D-4C13-A023-E86E9B55774F%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/3284FCFE-B47D-4C13-A023-E86E9B55774F%40psi.ch</a>.<br />