[Pw_forum] LSDA+U bandstructure

[Giuseppe Mattioli]

have you switched on the U correction?

    lda_plus_u=.true.

I can understand that you don't want to show the whole of your input file, but 
such a choice makes useful suggestions very unlikely to come...

Giuseppe

On Thursday 28 May 2009 10:35:54 Ali Tavana wrote:
> Dear Gabriele,
>
> Yes, I had a starting magnetization but it suppressed after some
> iterations. The U is about 6 eV, and my compound is a high Tc cuprate.
>
> The difference between non-spin and spin input files is:
>
>  nspin=2,
>  starting_magnetization(1)=1
>  Hubbard_U(1)=5.578
>
> And about the phonons, I know one can calculate the phonons with LSDA in QE
> but in fact I was meaning the e-ph interaction, which seems is not
> implemented yet neither within LSDA or LSDA+U methods.
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00016 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090528/0f7a6042/attachment.html>