My Community

Hi

Would the treatment of spin-orbit in VASP be regarded as "second variational"?

Second variation is described for example in

"Self-consistent Relativistic Full-potential Korringa-Kohn-Rostoker Total-energy Method and Applications, der Kellen, S. B. and Freeman, A. J. Phys Rev B, 1996, Vol. 54, p11187

and

"Theoretical Study of Relativistic Effects in the Electronic Structure of Pu", Fernando, G. W. and Sevilla, E. H. and Cooper, B. R., Phys Rev B, 2000, Vol. 61, p12562.

I know the implementation of SO in VASP may differ from these papers but is the same *concept* of second variation used in VASP?

thanks

Ben

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