[Wien] Spin polarization calculation of Pauli Paramagnet

[Viktor Zano]

Thanks Prof. Blaha!
But I think you misunderstood me, so let me rephrase the question.
I'm doing DFT calculations for phases from U-Fe-X (X is a "p" atom) systems.
Usually I do non-spin-polarisation and later spin-polarization (SP) calculation. Usually I interested in crystallography aspects (optimum volume and atomic positions).
Since it is time consuming, I rarely do spin-orbit coupling.
I got the impression that while going through these steps the energy gets lower: as I see it, in simple words, spin-orbit (SO) coupling gives the lowest energy probably due to more degrees of freedom (and relatavisticly), second one is SP, and the last on-SP. 
Is it always true or its connected to the phase?

AND now to my question: the specific phase that was explored was reported elseware "as weak parameagnetic with temperature independent". SP calculations gave me more realistic volume than non-SP. Is it a coincidence? 
Thanks again. Would like to have any response on that!!!

 

----- Original Message -----
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Date: Wednesday, February 22, 2012 8:37
Subject: Re: [Wien] Spin polarization calculation of Pauli Paramagnet
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

> A magnetic material above the Curie/Neel temperature is usually still
> "spin-polarized", i.e. the atoms have localized magnetic 
> moments, only
> the "long range order" is lost and the moment may fluctuate,.....
> 
> The best simulation in a "static bandstructure approach" would 
> probably be
> using a big supercell and simulating a disordered state, but 
> since this
> could be quite expensive, the second best method is to neglect the
> parameagnetic state and use the corresponding ordered state.
> 
> Am 21.02.2012 21:44, schrieb Viktor Zano:
> > Dear Wien2k users
> > Are Spin polarization (SP) calculations recommended to Pauli 
> Paramagnet intermetalic compounds?
> > I Calculate the equilibrium volume using SP and non-SP 
> calculations of such material, and the best results (compared 
> with the experimental results) were using SP calculations.
> > Thanks, Victor
> >
> >
> >
> > ____________________________
> > Victor Y. Zenou
> > PhD student
> > Department of Materials Engineering
> > BGU
> >
> > ‎
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> -- 
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -----------------------------------------
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> Wien at zeus.theochem.tuwien.ac.at
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>

____________________________
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU‎
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