[Wien] A question regarding magnetic/spin calculation in Wien2k please

[Rocquefelte]

If you start from a ferromagnetic situation, you will converge towards a 
ferromagnetic state (I never encounter other situations).
However, it does not mean that you will find the global minimum in terms 
of magnetic structure.
It simply means that you have converged the electronic density related 
to the ferromagnetic configuration of your system (It will be a local 
minimum - a metastable situation).

To know which magnetic structure is the more stable, you should try 
different magnetic ordering, or at least one ferromagnetic situation and 
few antiferromagnetic situations (if possible). Then by comparing the 
total energy of the different situations you will see which one is the 
more stable.

In the other hand, another way to estimate the magnetic interactions in 
a system is to estimate the magnetic exchange couplings, J(ij), using a 
mapping analysis (based on energy differences between different magnetic 
orders). It will give you the nature of the magnetic interaction in all 
directions and will help you to figure out what is the fundamental 
magnetic state of your system.

Best Regards

Xavier


On 03/09/2012 04:55 PM, Qiwen YAO wrote:
> Dear all,
> May I ask:
>
> is it correct to assume that the WIEN2k code will Optimizes the spin structure of a stucture/cell in ground state if, I choose spin-polarized calculation for the structure/cell from the beginning?
>
> What I mean is:
> for a compound, I only suspecting that it is magnetic and I have to include spin-polarization in the calculation, but I don't know wheather it is ferromagnetic, perfect-antiferromagentic or canted antiferromagnetic or even a mixed state of the magnetic status, so I would just do a spin-polarized calculation (selecting all the atoms in the cell to be spin-up from the beginning), then the resulting converged spin state would be the loweset energy state of the compound? - if that is a yes then it i
> s basically the case that, Wien2k sort it out itself and practically it was an Optimized spin structure for the compound in the ground state?
>
> Thank you for your time.
>
> Kind regards,
> Qiwen
>
> **********************************************************
>
> Dr QiWen YAO
> JSPS Fellow
> Multifunctional Materials Group
> Optical and Electronic Materials Unit
> Environment and Energy Materials Research Division
>
> National Institute for Materials Science
>
> 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
> Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501
>
> **********************************************************
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>