The ABINIT Users Mailing List ( CLOSED )

[TORRENT Marc <marc.torrent@cea.fr>]

Hi,

> Is structural optimization with lda+u possible by abinit?
>   
Yes !
> Is the force implemented in the Hellmann-Feynman force level?
Yes !
>  Does LDA+U require extra terms to be calculated besides the H-F force term 
> in abinit?
>   
Not in the current formalism (+U term only computed in the PAW framwork, 
in the all-electron on-site part).

Regards,

Marc Torrent
CEA Bruyeres-le-Chatel - France