[CP2K-user] [CP2K:13748] Re: potential-problem

[Atish Ghosh]

Thank you so much for much needed help.

On Mon, 10 Aug 2020, 15:24 Marcella Iannuzzi, <marci... at gmail.com> wrote:

>
> 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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