[CPMD-list] WARNING! XC FUNCTIONALS ...

[Juerg Hutter]

Hi
> Dear CPMD Users,
>
> Please can anyone tell me what the source of the following warning might
> be? And do I have to worry about it? At first,  I thought it is a straight
> forward warning, but it appears not to be.
>
> !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
>  WARNING! XC FUNCTIONALS INCONSISTENT FOR Si_MT_revPBE.psp
> !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

CPMD checks the functionals used to generate the PP with the actual
functional used in the calculation. The functional used in CPMD
for the PBE family is not common as it uses the PADE form for the
LDA correlation. This caused the warning but has no effect on
the results. If you want to get rid of the warning replace
the XC string in the PP file &ATOM section by "0944".

regards

Juerg Hutter


>
> I suspected that it was coming from the following section of my input
> file:
>
> &DFT
>  FUNCTIONAL REVPBE
>  GRADIENT CORRECTION REVPBEX REVPBEC
>  NEWCODE
> &END
>
> However, I can't  get rid of it with using any other functional. In fact
> I thought the most appropriate functional for the revised PBE
> pseudopontentials should be what I was using. I guess I'm wrong given the
> warning. Any suggestions?
>
> Thank you.
> John
> --
> **The first is not necessarily the Leader**
>
> 	"If I have spoken evil, bear witness of the evil:
> 		but if well, why smitest thou me?"
> 				-- Jesus Christ (John, 18:23)
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