[CP2K:330] Problems with TPSS functional and multiple basis sets...

Teodoro Laino teodor... at gmail.com
Tue Oct 9 10:01:26 UTC 2007

the "not a number" is for sure a bug.. very probably a silly one  
popping-up when
there's only 1 electron. Fawzi implemented that part and I'm sure as  
soon as he will
read this message he will look into that.

> Also, we have been trying, with no success, to have a geometry
> optimization calculation using GHT basis sets and potentials for some
>  atom in the system and all electron basis and potential or some other
>  atom...
>  We get a message error for the xc derivatives. There is a way to use
>  different kinds of basis sets and potentials for the different atoms
> in
>  a system?

It's not clear what you are trying to do.. Are you trying to optimize  
what? If you've a single atom
there's mainly (~) nothing to be optimized..
Can you post your input file?


> Thanks
> Matteo Tusa
> >

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