[CP2K-user] potential-problem

[Marcella Iannuzzi]

You should better get some experience running some simple examples from the 
exercise page of cp2k.
Anyway,  BASIS_MOLOPT and BASIS_MOLOPT_UCL are the file names, choose one 
of them as argument for BASIS_SET_FILE_NAME
Instead in section KIND, the argument for BASIS_SET has to be the name of 
the specific basis set.  So please search in the file for the elements you 
need, choose a basis set and give the corresponding name. For instance in 
BASIS_MOLOPT you find 
Se DZVP-MOLOPT-SR-GTH 
 ....
The basis set name is DZVP-MOLOPT-SR-GTH 

Regards
Marcella



On Monday, August 10, 2020 at 7:08:23 AM UTC+2 ati... at gmail.com wrote:

> 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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