[Wien] Magnetism of dilute alloys

[Bin Shao]

Thank you for the reply!

When the RMT is set to be smaller and keep the value of RMT*KMAX the same,
there will be more plane waves in Wien. On the other hand, VASP is package
using a plan wave basis, so I think the results of the two package will be
almost the same when the RMT set to be smaller.

And I did the calculations of the same system FeZn35 with spin and no spin.
The result shows that the total energy of no-spin is -128273.80637250 Ry and
that of spin is -128273.83372717 Ry. The former is smaller, about 0.03 Ry.

On Tue, May 18, 2010 at 2:40 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
>  I note that the value RMT = 2.25 in my calculation FeZn35 and the value is
>> generated automatically according the structure parameters of the system. In
>> my opinion, the limitation of the value is zero, in my opinion, the
>> calculation equates to VASP in this case.
>>
>
> (I'm sorry, I don't catch the meaning of your last sentence.)
>
>
>  My question is whether the value RMT will effect the magnetism property of
>> a metal system? How to choose the value of RMT?
>>
>
> The value of RMT should not affect the type of result you get (i.e. whether
> you find a magnetic or nonmagnetic solution). Small changes in RMT will
> changes to some extent the value of the spin moment reported in :MMIxxx,
> because the latter is the spin moment *within* the muffin tin sphere.
> However, this is only an apparent change. Roughly spoken, you get the same
> charge and spin densities, irrespective of the value of RMT. Only the
> portion of the total spin moment (:MMTOT) which you assign to a particular
> atom (:MMIxxx) is different.
>
> Stefaan
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100519/8667806a/attachment.htm>