[Wien] GGA-EV

[Peter Blaha]

And in addition: Nowadays I would NOT use EV-GGA, but the mBJ potential.
It gives gaps with much higher accuracy.

Am 07.06.2011 11:06, schrieb Gerhard Fecher:
> and note that this functional is optimized to reproduce the correct exchange
> it is not suitable for total energy calculations, therefore don't use it for optimization
>
> Ciao
> Gerhard
>
> ====================================
> 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: Dienstag, 7. Juni 2011 11:06
> Bis: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] GGA-EV
>
> The EV-GGA functional corresponds to indxc=15 in case.in0.
> This means EV93 for exchange and PW91 for correlation.
>
> On Tue, 7 Jun 2011, AJAY SINGH VERMA wrote:
>
>>
>> Dear all users and Blaha Sir,
>> Please clarify me that many papers quotes the results with EV-GGA functional, but iam unable to find it out in the Userguide
>> thanking u.
>> A S Verma
>>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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