The ABINIT Users Mailing List ( CLOSED )

[Riad Shaltaf <shaltaf@pcpm.ucl.ac.be>]

Dear Kim,

In fact the spin polarization was not implemented in GW part of v 4.6.5.
It has been implemented in the 5 series. Please note that at the moment
it is not compatible with parallelization, so you will be forced to run
the calculations in sequential. I am not aware if there is any other
limitations. Matteo the guy who implemented it might add something
later. Anyway I think you will one of the first people use it, any feed
back about bugs/success will be appreciated. 

Riad




On Wed, 2007-05-23 at 17:16 +0800, Kim Allen wrote:
> Thanks very much!
> I want to know more about the question 1. My question is: 
> Can the GWA in Abinit 4.6.5 deal with the ferromagnetic materials? Can
> I perform the GW calculation directly using the LSDA results by Abinit
> 4.6.5?  Could someone provide some literatures?
>  
> Best wishes!
> 
>  
> 2007/5/23, Anglade Pierre-Matthieu <anglade@gmail.com>: 
>         Hi,
>         
>         1) I'm not sure about LSDA+GW yet it is likely implemented.
>         
>         2) Dealing with spin within abinit is done through variables :
>         nspden, nspinor, spinat, nsppol. 
>         
>         3) Bernard Amadon has implemented LDA+U for PAW. It is used
>         through : upawu and usepawu. I think that LDA+U is also
>         available for other pseudopotentials. 
>         
>         You can have a look at each of this input variable for more
>         details. For examples you can laso grep for those variables in
>         the input files contains in the tests directory. 
>         
>         regards
>         
>         PMA 
>         
>         
>         On 5/23/07, Kim Allen <hydeng2007@gmail.com > wrote: 
>                 Dear Abiniter,
>                  
>                 Can the Abinit deal with the ferromagnetic materials
>                 directly using LSDA+GW? How the Abinit deal with the
>                 ferromagnetic materials ?
>                 By the way, can the Abinit use the LDA+U?
>                  
>                 Thanks! 
>                  
>                 Kim Allen
>         
>         
>         
>         
>         -- 
>         Pierre-Matthieu Anglade
> 
-- 
Dr. Riad Shaltaf                   UCL/SE/FSA/MAPR/PCPM
Tel: +32 (0)10 47 28 50            Bâtiment Boltzmann, a+1
Fax: +32 (0)10 47 34 52            1 place Croix du Sud
Mel: shaltaf@pcpm.ucl.ac.be        1348 Louvain-la-Neuve (Belgique)