[Pw_forum] Noncolinear calculations

[Andrea Dal Corso]

On Tue, 2013-04-16 at 16:57 +0100, Abdeslam HOUARI wrote:
> Dear Ricardo;
> 
> Sorry to reply late... I think that according to the excellent paper
> of A. Dal Corso that you mentioned, it depends on the PP that you use.
> If you use for example a Fully Relativistic PP, so its OK for
> spin-orbit and other terms !
> 
> The implementation concerns rather the ld.x code (to generate PP).
> 
> Cheers;
> 
> Abdeslam 
> 
> 
> 
> 2013/4/9 Ricardo Mendes Ribeiro <ricardo at fisica.uminho.pt>
>         Hello
>         
>         I would like to confirm if the noncolinear calculations that
>         are implemented in
>         Quantum Espresso are the ones described by Andrea Dal Corso in
>         PRB 82,
>         075116 (2010),
>         section II on Relativistic Spin-Density Functional Theory.
>         
>         In particular, whether only the nonrelativistic limit is
>         implemented
>         (Pauli equations),
>         or the spin-orbit , Darwin and mass-velocity terms are also
>         included.

Eqs. 51-53, Pauli type KS equations described in Sec V of PRB 82 075116
are implemented. Eqs. 39-41 are not. Eqs. 51-53 include Darwin,
spin-orbit and mass velocity inside the PAW spheres but not outside.
These equations correspond to fully relativistic PPs while scalar
relativistic PPs use the equations of Sec. III. 

Andrea

>         Thank you very much.
>         
>         --
>         -----------------------------------
>         Ricardo Mendes Ribeiro
>         http://hawk.fisica.uminho.pt
>         Universidade do Minho, Portugal
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> 
> 
> -- 
> ==============================================
> Abdesalem HOUARI
> -------------------------------------------------------------------------------------------
> Department of physics, Theoretical Physics Laboratory
> University of Bejaia-06000. Algeria.
> E-mail: abdeslam.houari at univ-bejaia.dz & habdeslam at gmail.com
> https://sites.google.com/site/houariabdeslam/homepage
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