[Wien] Fw :EV-GGA

[tran at theochem.tuwien.ac.at]

Yes, but be aware that you have the choice between 15 or 25 to use EV93:

15: EV93-GGA for exchange and PW91-GGA for correlation
25: EV93-GGA for exchange and LDA for correlation

My preference is 15 since this is maybe more consistent to
use GGA for both exchange and correlation.

To know more about the functionals available in WIEN2k look at this file:
$WIENROOT/SRC_lapw0/vxclm2.f

F. Tran

On Thu, 15 Nov 2012, Karima Karim wrote:

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> Dear Wien2k users, 
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> I want to calculate the EV-GGA in case .in0 
>  case.in0 : ToT 13 ( 5...CA-LDA, .....13....PBE-GGA, 11....WC-GGA )
> so, I changed in this case in red by 25...PBE-GGA
> it's correct or no
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> thanks 
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> Langue source : espagnol Saisissez du texte, l'adresse d'un site Web ou importez un document à traduire.AnnulerExemple d'utilisation de "" :traduction automatique de Google  
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