about potential and basis set

[Janos...@googlemail.com]

Dear Juming,

You need to specify your basis set file: 
CP2K_INPUT/FORCE_EVAL/DFT/BASIS_SET_FILE_NAME
and your pseudo potential lib:
CP2K_INPUT/FORCE_EVAL/DFT/POTENTIAL_FILE_NAME

Then you need to specify for each atom type a KIND section:
CP2K_INPUT / FORCE_EVAL / SUBSYS / KIND 

where you can specify the PP and the basis set for each element.

Your PP type should match you functional (eg. PBE PP for PBE functional) 
and your basis set should match the basis set (eg. both are GTH).

Do not forget to set up the plane wave basis set for extending your density.

You can find examples in tests under QS folder.

HTH,

Janos


On Thursday, August 6, 2015 at 3:34:11 PM UTC+2, jumi... at gmail.com wrote:
>
> Dear cp2k developer,
>          I am new user for cp2k and confused about how to choose 
> the  potential and basis set. The potentials how to match the basis sets?
>
>
>
> sincerely,
> juming
>
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