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

[elchatz at auth.gr]

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