[Pw_forum] DFT+U

[paresh rout]

Dear all,
I want to confirm DFT+U , DFT+Ueff and DFT+U+J method that quantum espresso
uses . So far I understand
1- For simply DFT+U  calculation I have to use
    lda_plus_u=.true.
    lda_plus_u_kind=0
    Hubbard_U(i)=U value
2-For DFT+Ueff    (where Ueff=U-J)
    lda_plus_u=.true.
    lda_plus_u_kind=0
    Hubbard_U(i)=U value
    Hubbard_J0(i)=J values
3-For DFT+U+J method
   lda_plus_u=.true.
   lda_plus_u_kind=1
   Hubbard_U(i)=U value
   Hubbard_J(i,ityp)=J values
If the above ways are right then for DFT+Ueff case
does the code will do Ueff=U-J ?
Any help would be highly appreciated .

Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research Bhopal
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