[Pw_forum] "DFT+U"

[Pietro Bonfa']

Dear Dr. Costanzo,

you can set U by using Hubbard_U(i), (i=1,ntyp) in the 'system' namelist:

http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3120527

The details on what is U are in this paper:  PRB 71, 035105 (2005) (see
lda_plus_u_kind in PW input docs).

Hope this helps,
kind regards,
Pietro


On 04/24/2014 02:11 PM, francesca costanzo 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
> ---------------------------------------------------------------------------------
> 
>  
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> 


-- 
Pietro Bonfa' - PhD student
Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni"
Viale delle Scienze 7A
43124 Parma - Italy