[Wien] to whom may reply about the use of SOC in MCA energy calculations.

[Peter Blaha]

No, it is not implemented.

cesar schrieb:
> Hi,
> 
> Can anyone tell me if WIEN2k support somehow "the state tracking approach"
> within SOC as it is referenced by Wan, Wu and Freeman, PRL 70,869 (1993);
> 71, 2166 (1993) to calculate MCA energy for avoiding the changes in the
> charge and spin densities during SCF?
> 
> Cheers,
> Cesar
> 
> Email: cesar at unizar.es 
> 
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-- 

                                       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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