[CP2K-user] potential-problem

Atish Ghosh atishgh... at gmail.com
Mon Aug 10 05:08:22 UTC 2020


I have tried in different way but the error is same. As a very beginner, 
sometimes it becomes too difficult to understand it properly.
My input and output files are attached below.
The origin basis file location and details are here,
"/usr/share/cp2k"
ALL_BASIS_SETS     BASIS_def2_QZVP_RI_ALL  BASIS_pob-TZVP  DFTB             
GTH_BASIS_SETS  MM_POTENTIAL         README                  
vdW_kernel_table.dat
ALL_POTENTIALS     BASIS_LRIGPW_AUXMOLOPT  BASIS_RI_cc-TZ  dftd3.dat        
GTH_POTENTIALS  NLCC_POTENTIALS      rVV10_kernel_table.dat  xc_section
BASIS_ADMM         BASIS_MOLOPT            BASIS_SET       ECP_POTENTIALS   
HF_POTENTIALS   nm12_parameters.xml  t_c_g.dat
BASIS_ADMM_MOLOPT  BASIS_MOLOPT_UCL        BASIS_ZIJLSTRA  EMSL_BASIS_SETS  
HFX_BASIS       POTENTIAL            t_sh_p_s_c.dat


please check my input

On Sunday, 9 August 2020 18:48:31 UTC+5:30, Atish Ghosh 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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