[Pw_forum] SOC

Andrea Dal Corso dalcorso at sissa.it
Thu Apr 13 09:11:32 CEST 2006

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


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 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it

More information about the users mailing list