[Pw_forum] SOC

[Andrea Dal Corso]

Yes the SO term is only in the pseudo-potential but valence states
interact with a fully relativistic pseudo-potential at each scf cycle. 
We make an approximation because we neglect the spin-orbit coupling
outside the core radius where however the effect is expected to be
small.

Andrea


On Wed, 2006-04-12 at 12:43 -0500, Bhagawan Sahu wrote:
> Dear pwscf users,
> 
>   Is it true that
> 
> the  bulk spin-orbit coupling (SOC) calculation is done using a 
> relativistic 
> PP for the atom/ion (RRKJ scheme and Andrea Dal Carso's PRB paper) and the 
> SOC effect is not included self-consistently on the valence states during 
> the scf cycle?
> 
> Sahu 
> 
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Andrea Dal Corso                    Tel. 0039-040-3787428
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