[gpaw-users] Pseudoatom calculation with spin-orbit coupling

[elchatz at auth.gr]

Hello Thomas,

The only difference is that there are more states in the valence.

Eleni

Quoting Thomas Olsen <tolsen at fysik.dtu.dk>:

> Hi Eleni
>
> Yes, that should work. Is there anything special about this setup  
> compared to the default one?
>
> /Thomas
> ________________________________________
> Fra: gpaw-users-bounces at listserv.fysik.dtu.dk  
> <gpaw-users-bounces at listserv.fysik.dtu.dk> på vegne af elchatz---  
> via gpaw-users <gpaw-users at listserv.fysik.dtu.dk>
> Sendt: 19. februar 2018 15:17
> Til: gpaw-users at listserv.fysik.dtu.dk
> Emne: [gpaw-users] Pseudoatom calculation with spin-orbit coupling
>
> Hello all,
>
> I have created a pseudoatom potential (I think) for Mo using the
> following command:
>
> gpaw-setup -f LDA Mo --name pa --core=[Ar]
>
> I am wondering if it sensible to use spin-orbit coupling for the
> eigenvalues as described in
>
> https://wiki.fysik.dtu.dk/gpaw/tutorials/spinorbit/spinorbit.html
>
> with this potential?
>
>
> Regards
>
>
>
> --
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elchatz at auth.gr - tel:+30 2310 998109
>
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-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109