[Pw_forum] Stoner parameter estimation

[Nicholas E. Singh-Miller]

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, ËïÑô 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
*****************************************