[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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