[Wien] About min when including spin-orbit coupling

[Stefaan Cottenier]

> I want know the status of the implementation of the spin-orbit
> coupling,
> since I learn from http://www.wien2k.at/reg_user/limitations/ that
> "*In spin-orbit calculations forces are not yet implemented*".
> However, when I using the min program with -so switch
> to optimize the structure, I don't see any warning or error.
> So, is the procedure to obtain the relaxed structure correct?

The 'forces' obtained with -so are not correct, hence also your 
minimization is not (but indeed, no warning is given). If you are 
lucky, the effect is small: try it by comparing the forces for one case 
with and without -so. The best one can do at present is to do the 
minimization without -so, and only use -so for the relaxed structure. 
If the influence of spîn-orbit coupling on the forces is relatively 
small, this procedure is acceptable.

Stefaan


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