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

[Thomas Olsen]

Hi Eleni

Yes, that should work. Is there anything special about this setup compared to the default one?

/Thomas
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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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