[CP2K-user] [CP2K:12174] def2 basis set

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Sep 3 13:11:36 UTC 2019


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.


Juerg Hutter 
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Jorge Olivares" 
Sent by: cp... at googlegroups.com
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 https://www.basissetexchange.org 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.


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[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]

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