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

[Peter Blaha]

When my time permits, yes.
But I cannot guarantee it, since my time is limited.

cesar schrieb:
> 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: http://info.tuwien.ac.at/theochem/
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