[Wien] Problem with jumping forces

[Peter Blaha]

> I am having some problems with the force in my calculation.
> I'm working in a supercell with a cluster of 2 Co-atoms near substitutional positions in an fcc Ag host (32
> atoms in the cell), the calculations are performed for a nonmagnetic case, with spin-orbit-coupling.

Sorry, but you should not use the forces together with spin-orbit coupling.

This additional term shouzld also give a term for the forces, which is
not implemented.

Use forces only without SO.

Regards

                                      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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