[Wien] How to fit the E(M) results using the FSM procedure ?

[Peter Blaha]

A first guess would be a polynomial fit of higher order.

x eosfit6  could in principle do a fit of e(V,M), but by default it does 
it only with a harmonic approximation which usually will not be enough 
for FSM results, but you need to go to 3rd, 4th or higher order.

Also gnuplot can do 2D fits with a user specific function, so this would 
be my choice (http://gnuplot.sourceforge.net/docs_4.2/node82.html),

but others would use matlab, mathematica, python ??, ....
and write their own fit program/script.

On 11/15/19 2:34 PM, Abderrahmane Reggad wrote:
> Hello wien users
> 
> To study the magnetic phase transitions and the different magnetic 
> phases we use the FSM procedure.
> 
> My question is to which equation do we fit the results E(M) obtained by 
> this procedure and how to plot the energy surface in the M-V space?
> 
> Best regards
> 
> -- 
> Dr. Abderrahmane Reggad
> Engineering Physics Laboratory
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, 
> Algeria
> Tel: +213(0)561861963 - Algeria
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------