[Pw_forum] DFT+U

[Matteo Cococcioni]

dear Paresh,

for 2) the code does what is explained in PRB 84, 115108 (2011), which is
not Ueff = U-J

if you need DFT+Ueff just use 1) with U = Ueff.

Best,

Matteo

On Sat, Sep 26, 2015 at 8:58 AM, paresh rout <paresh.rout88 at gmail.com>
wrote:

> 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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