[CP2K-user] [CP2K:16626] Re: Problem in GAPW all-electron calculation

[Бранислав Миловановић]

You need to define Allelectron i.e. full nuclear potential in the 
GTH-format for La as well.

Regards,
B

On Wednesday, February 23, 2022 at 2:41:18 PM UTC+1 rajors... at gmail.com 
wrote:

> Dear All,
>
> 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 
> https://www.basissetexchange.org/) and TZVP-MOLOPT-GTH basis set with GTH 
> PP for Cl. However, I am getting the following error.
>
>
> *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/  The requested atomic potential <ALL> for element <LA> was not 
> found *
>  *    |                      in the potential file <POTENTIAL>             
>     *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                 
>  subsys/external_potential_types.F:1570 
>
> 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.
>
> Thanking in advance for your help/suggestions.
>
> -- 
> With Regards,
> Rajorshi Chattopadhyay,
> PhD Researcher in Mineralogy/Crystallography,
> Institut für Geologie und Mineralogie,
> Universität zu Köln, Germany
>
>

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/5b38c2f4-8198-47ef-bbcd-da109da5a5a1n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220223/4b864bd9/attachment.htm>