help, DFT + U affect the parameters of the cell !

[Matthias Krack]

An inclusion of exact exchange (hybrid functional) will have in most cases 
a similar impact on the band gap as DFT+U and would be alternative, 
however, as you know, it comes not for free, whereas the computational 
overhead for DFT+U is rather negligible.

M.

On Saturday, 28 June 2014 11:40:35 UTC+2, mohamed khuili wrote:
>
> Thank you Mr. Matthias 
>                    I tried with what you suggested, I got a superior that I 
> found with DFT Gap. 
>                  there is a GGA functional or Meta-GGA or hybrid for 
> oxyde metal transition, able to play the role of DFT + U and not consome lot 
> of time? 
> thank you Matthias
>
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