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

Fawzi Mohamed fa... at gmx.ch
Tue Oct 9 10:07:37 UTC 2007

On Oct 9, 2007, at 11:56 AM, tusa wrote:

> We were testing various exchange correlation functional to have a
> better
>  understanding in the Van Der Waals forces in our system...However, we
>  found some strange results: when I do the single point calculation of
>  the hydrogen atom in TPSS, the energy results to be "not a number",
>  while the single point of a proton converges without problems and so
> so
>  the proton and hydrogen atom when calculated in BLYP...Why does this
>  happen?

probaby it is a bug, but I would need the input file to fix it

> 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?

you did use GAPW to make all electron calculation (in a GAPW  
calculation you should be able to use GTH potentials, but not vice  

missing xc derivatives can appear if they are not implemented (not  
all functional have all derivatives available, for example TPSS has  
only first derivatives, second derivatives could be generated, but  
are not in.

anyway without inputs it is difficult to say what the problem is.


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