[Pw_forum] Stoner parameter estimation

[孙阳]

Thanks, Nicholas, It seems that our goal is to expore the technique
for estimating the Stoner parameter for some specific atom in any
structure, not only for the bulk. Your help is great!

Yang

2009/7/19 Nicholas E. Singh-Miller <nedward at mit.edu>

> Hi Yang,
>
> Never did any Stoner parameter calculations.  But just a heads up, if you
> are using GGA(PBE) the ground state of bulk Pd is found to be magnetic.
>
> A few references to this end are:
>
> S. S. Alexandre, M. Mattesini, J. M. Soler, and F. Yndurain, Phys. Rev.
> Lett. 96, 079701 (2006).
>
> D. A. Stewart, J. Appl. Phys. 101, 09D503 (2007).
>
> -Nick
>
>
>
>
> On Fri, 17 Jul 2009, 孙阳 wrote:
>
> Hi, Has anybody used pwscf to estimate the Stoner parameter.
>> I want do this simple test for my system. I start with the Palladium
>> bulk, using the fixing moment calculation, and then get the difference
>> of the total energy and the single particle energy as a function of the
>> fixed moment, which is supposed to be magnetic energy, 0.25*I*M^2.
>> So, we could get the Stoner parameter. The result I got is quite not
>> reasonable. I would ask if this way is reasonable?
>>
>> Thank you,
>>
>>
>> Yang
>>
>>
>>
> *****************************************
> Nicholas E. Singh-Miller
> Prof. Marzari Group (quasiamore.mit.edu)
> Materials Science and Engineering
> Massachusetts Institute of Technology
> 13-4066
> (617)324-0372
> *****************************************
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-- 
University of Nebraska at Lincoln
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