[Wien] about AFM calculation

[thomas.mazet]

Dear Souraya,

 I think your questions do not help stefaan !

- first, what kind of system is it ?
  metallic 3d or ionic or ... 

- in non magnetic calculations there is no magnetic moment !

- if it is a metallic 3d system, you can do NM calculations and try to 
perform Stoner analysis (with its limitations) to see if you can expect a 
self-polarization of your 3d states and thus a magnetic state

- for AFM calculactions, I only use (but I'm not a Wien 2k expert) FM 
calculations and I flip the spins of the two sublattices in case.inst (in 
an antiferromagnet you have, at least, two sublattices of equal but opposite 
magnetization (magnetic moments) hence a zero total magnetization)

- total energy comparison can help to decide what is the ground state.

I hope it helps.

Thomas

> Dear Steafaan,
> 
> Your answer doesn't help me any more !!! I would like to explain my 
> problems : 
> 
> 
> How I could make the difference between NM and AFM calculation ? 
> 
> I knon how to setup AFm caluculation ( I don't forget flipping my spins 
> etc...) and it's obvious for me that the total magnetic moment is partial * 
> multiplicity + interstitial moment, my question was how I can distinguish 
> between moments of NM and AFM calculation ? 
> 
> May the total energies play a role in finding the difference between AFM and 
> NM solutions ?
> 
> 
> best regards,
> 
> 
> 
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-- 
Thomas MAZET
Laboratoire de Chimie du Solide Minéral (UMR 7555)
Université Henri Poincaré-Nancy I
BP 239 54506 Vandoeuvre les Nancy Cedex
FRANCE
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