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

John Kofi Dogbe dogbe at unr.nevada.edu
Sat Jul 10 11:06:33 CEST 2004


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
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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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