[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)
More information about the CPMD-list
mailing list