[Wien] Spin-orbital calculation always stop at LAPW2

[Peter Blaha]

> Since spin-orbital interaction always broken the symmetry, we do not 
> need to do a regular scf-calculation before we do the real spin-orbital 
> calculation. So I suggest that in the usersguide, please remove the 
> sentence about "first do a regular scf calculation" in the part about 
> spin-orbital interaction. It is a little bit misleading./

Spin-orbit does NOT ALWAYS break symmetry, and in many cases the procedure
works. I'm sorry that you had problems.


> If in1c-file have LO for p-state,  I don't know if we must put this LO 
> into inso-file. If we need add these LO for p-state into inso-file, can 
> we just use the E-parameters in in1c-file?

There is no "must". In fact for EFGs,.. you should not do so.
However, I would recommend to do, because it gives (for E-tot,..) more
accurate results because you have a better basis.

Yes, just take the E-params from in1c.

-- 

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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