[Pw_forum] "DFT+U"

[Matteo Cococcioni]

Dear Francesca,

there are also some tutorials on the topics linked in the webpage of QE.
Probably it's worth you give them a look and try to run them in order to
get familiar with the input (and with the output).

best,

Matteo




On Thu, Apr 24, 2014 at 2:11 PM, francesca costanzo <f.costanzo at unibo.it>wrote:

>
> Dear all,
> I have a question concerning DFT+U approach in PW,
> according to the linear response theory (Ref. PRB, 67, 153106, 2003).
> I would like to set in my input for the b-NiOOH structure,
> the value of U-J effective of 5.5 for Ni.
>
> If I understand well, I should set in the
> &system section
> the lda_plus_u = .true.,
>  U_projection_type = 'atomic',
>
> and how I can set U-J effective=5.5 eV?
>
> I got confused from all the keywords in the input file descriptions.
>
> thank you in advance for your help.
>
>                                          Francesca
>
> ---------------------------------------------------------------------------------
> Francesca Costanzo, Ph.D
> Faculty of Science,
> Leiden Institute of Chemistry,
> Theoretical Chemistry
> Gorlaeus Laboratories
> Einsteinweg 55
> 2333 CC Leiden
>
> ---------------------------------------------------------------------------------
>
>
>
>
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