[Wien] EV-GGA reg

[Fecher, Gerhard]

and remember that it is not a total energy functional,
it is designed for "more correct" exchange
don't use it for structure optimization

just to prevent complaints on wrong lattice parameters when using this functional

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at]
Gesendet: Donnerstag, 22. November 2012 14:09
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] EV-GGA reg

right

On Thu, 22 Nov 2012, yedu kondalu wrote:

> Dear Prof. F. Tran,
>
>   Thankyou very much for your quick reply, Initialise the calculation
> (init_lapw) with any other exchange-correlation (xc) functional,
> replace the xc functional by 15, then start running the calculation.
> (If I am understand correctly).
>
>
> Thanking you sir,
>
> Regards
> Yedukondalu
>
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