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

[cesar]

Hi, thanks,

Will you give support if someone try to implement this approach within
WiEN2k?

Cesar

-----Mensaje original-----
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
Enviado el: viernes, 08 de mayo de 2009 9:31
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] to whom may reply about the use of SOC in MCA energy
calculations.

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 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       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:
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