[Wien] which forces does mini use

[Peter Blaha]

> > I think this happens because mini uses the forces in the global coordinate
> > system, while the FOR-label marks the forces in the local system.  In my
> > case, this results in FGA or FGL with nonzero x and y components, but zero
> > z-component.
> > So that would explain everything, and I just need to edit my inM and focus
> > on the right components.  That seems to be working.
> >
> > Did I get it right at last?
>
> We once had a similar problem and came to the same conclusion: the 3
> components in case.inM are in the global axis system (:FGA). If that is
> really true, maybe it can be added to the UG in the explanation of the
> DELTA-line in mini ?

The forces used are from  :FGLxxx

I will put a note into the UG.


                                      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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