[CP2K-user] potential-problem

[Marcella Iannuzzi]

Basis sets for Se, Ag, and Au are available in BASIS_MOLOPT, other basis 
sets are also available in BASIS_MOLOPT_UCL
Please provide the right path as BASIS_SET_FILE_NAME
The PP optimised for PBE are in GTH_POTENTIALS:  for Se GTH-PBE-q6, for Ag 
or Au  GTH-PBE-q11 or GTH-PBE-q19
Provide the right path as POTENTIAL_FILE_NAME

Regards
Marcella


On Sunday, August 9, 2020 at 3:18:31 PM UTC+2 ati... at gmail.com wrote:

> Dear admin and all group member, 
> Can anybody help me by providing the basis set and potential (preferably 
> for PBE xc potential) for geometry optimization AuSe system? 
> my input :     
>     &KIND Se
>       BASIS_SET DZVP-GTH-PADE
>       POTENTIAL GTH-PADE-q6
>     &END KIND
>     &KIND Ag
>       BASIS_SET DZVP-GTH-PADE
>       POTENTIAL GTH-PADE-q11
>     &END KIND
>
> Error info:
>
>  *******************************************************************************
>  *   
> ___                                                                       *
>  *  /   
> \                                                                      *
>  * 
> [ABORT]                                                                     
> *
>  *  \___/    The requested basis set <DZVP-GTH-PADE> for element <SE> was 
> not  *
>  *    |                 found in the basis set files 
> <./BASIS_SET>             *
>  *  
> O/|                                                                        *
>  * /| 
> |                                                                        *
>  * / \                                          
> aobasis/basis_set_types.F:1536 *
>
>  *******************************************************************************
>
> Please help me in this aspect.
>
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