<div dir="ltr">Thank you for the quick reply.<div>I see, I will then give it a try to all electron calculations then.</div><div> </div><div>Best,</div><div>Jorge On Tuesday, September 3, 2019 at 3:11:40 PM UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi the Karlsruhe basis sets are for all electron (or ECPs for heavier elements) calculations. You cannot mix this with the GTH pseudopotentials used in CP2K. You can do all-electron calculations using the GAPW method and using POTENTIAL ALL. However, I don't have a good idea for Tb in your case. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3AaeUx0fCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="3AaeUx0fCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="3AaeUx0fCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "Jorge Olivares" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3AaeUx0fCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> Date: 09/03/2019 02:47PM Subject: [CP2K:12174] def2 basis set Dear CP2K developers, I have been performing Geometry Optimizations and Single Point calculations using CP2K for a while. So far I have been using the MOLOPT basis sets(SZV) for testing and production run(TZVP,TZV2P), nevertheless, recently the website <a href="https://www.basissetexchange.org" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.basissetexchange.org\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEFvVVbdvs4bmYbCR_fBSrcnM_87w';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.basissetexchange.org\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEFvVVbdvs4bmYbCR_fBSrcnM_87w';return true;">https://www.basissetexchange.org</a> added the possibility to export the basis sets available in a CP2K format. I would like to use the Karlsruhe basis sets (def2-), so I downloaded the files and created the basis set file for the elements in my system: Hydrogen, Nitrogen, Carbon and Terbium. When performing Single point calculations, the program calculates 1 SCF iteration and gives the following error: ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ KS energy is an abnormal value (NaN/Inf). * * | * * O/| * * /| | * * / \ qs_ks_methods.F:841 * ******************************************************************************* The input file woth which I am performing my simulations works fine for any other basis sets in the data folder of CP2K. DO you have any suggestions of what could be the problem and how to make the def2 basis set to work? I adjoint the input and output files of the simulation. Best, Jorge -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3AaeUx0fCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/8b69584a-e2a1-4bb2-af10-5bb7b151410a%40googlegroups.com" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/8b69584a-e2a1-4bb2-af10-5bb7b151410a%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/8b69584a-e2a1-4bb2-af10-5bb7b151410a%40googlegroups.com';return true;">https://groups.google.com/d/msgid/cp2k/8b69584a-e2a1-4bb2-af10-5bb7b151410a%40googlegroups.com</a>. [attachment "def2-TZVP" removed by Jürg Hutter/at/UZH] [attachment "input.inp" removed by Jürg Hutter/at/UZH] [attachment "out.out" removed by Jürg Hutter/at/UZH] </blockquote></div></div>