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

[Jorge Olivares]

Thank you for the quick reply.
I see, I will then give it a try to all electron calculations then.

Best,
Jorge 

On Tuesday, September 3, 2019 at 3:11:40 PM UTC+2, jgh wrote:
>
> 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: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Jorge Olivares" 
> Sent by: c... at googlegroups.com <javascript:> 
> 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. 
>
> Best, 
> Jorge 
>
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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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