[Pw_forum] RE : Stoner parameter estimation

[BARRETEAU Cyrille]

Dear Yang,

A way to estimate the Stoner parameter is to do a series of scf calculations at several
lattice parameters (without any constraint). For the value of the lattice parameter at which the magnetsim just appears the Stoner criterion is exactly fulfilled, i.e. In(Ef)=1.
Where n(Ef) is the density of states at the Fermi level (and per spin).
In this way you can evaluate I from n(Ef).

best wishes

  cyrille


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-------- Message d'origine--------
De: pw_forum-bounces at pwscf.org de la part de ??
Date: sam. 7/18/2009 01:20
À: PWSCF Forum
Objet : [Pw_forum] Stoner parameter estimation
 
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

-- 
University of Nebraska at Lincoln

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