[Pw_forum] GGA+U

[Giuseppe Mattioli]

Dear all
I would like to suggest a very simple solution: all the elements could be 
inserted in both the set_hubbard_l.f90 and tabd.f90 files in the most 
straightforward way. If there is anybody who wants something more exotic he 
will change his files by hand.
yours
Giuseppe


On Tuesday 13 July 2010 09:35:19 Gabriele Sclauzero wrote:
> Dear Saha,
>
>    this question has been asked many times in this forum so far (so many
> that it could deserve to be included in the FAQ, perhaps), so that you may
> get your reply by simply browsing in the forum archives. Very briefly, the
> code needs to know which electron manyfold of the "Hubbard" atomic species
> should be treated with the +U correction and what is the occupation of that
> electronic shell in the atom. This information has been already hardcoded
> for the most common elements. Evidently, Eu is not among those. You have to
> manually modify files set_hubbard_l.f90 and tabd.f90 (in the PW folder)
> according to what you think reasonable for your case.
>
>
> Regards,
>
> GS
>
> Il giorno 13/lug/2010, alle ore 01.04, S. K. S. ha scritto:
> > Dear QE Users,
> >
> > I got the following error while used GGA+U for EuO:
> >
> > 
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >%%%%% from set_hubbard_l : error #         1
> >      pseudopotential not yet inserted
> > 
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >%%%%%
> >
> >      stopping ...
> >
> > Inside source file, I have found that "Eu" is mentioned. However, I do
> > not understand the meaning of inserting a pseudopotential.
> >
> > Thanks in advance for a helpful explanation.
> >
> > With best regards,
> >
> > Saha SK
> > R&D Assistant
> > JNCASR
> > Bangalore 560012
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> § Gabriele Sclauzero, EPFL SB ITP CSEA
>    PH H2 462, Station 3, CH-1015 Lausanne



-- 
********************************************************
- 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>