[Pw_forum] GGA+U

[Matteo Cococcioni]

S. K. S. wrote:
>
>  Dear QE USERS,
>  
>  Yes, the code works fine when I change the name
>  of element from "eu" to "Eu" inside the pseudopotential file.
>  Thank you all for your kind reply.
>
>  One more question : what is Hubbard_alpha ?
>   Is this Lagrange multipliers? What is its typical value?

yes, it's used to compute U (see PRB 71 035105 (2005))

>   Is this possible to specify J & U both, in the input file of the 
> newest version
>   of QE code or  is this always U_eff ?

always U_eff. the functional with U and J was never implemented on 
official version of the code.

Matteo

>  
>  regards,
>  Saha SK
>
>
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Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
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