[Wien] Beween non spin polarized and spin polarized calculations

[Tran, Fabien]

There is no real difference. I think that it depends mainly at which lattice constant the calculations are done:

-If you reduce the lattice constant of FCC Fe, then at some point it won't be possible to have a non-zero moment.

-If you increase the lattice constant of FCC Au, then at some point it will be possible to have a non-zero moment.



________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Abderrahmane Reggad <abde.reggad at gmail.com>
Sent: Friday, November 8, 2019 12:24 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Beween non spin polarized and spin polarized calculations

Sorry for the error


What is the difference between the two cases: fcc Fe an fcc Au?

In the first case (fcc Fe), there is a ferromagnetic solution with  magnetic moment equal to 0.96 MB but it's higher in energy than NM solution

and

in the second case ( fcc Au) the spin polarized calculation converges to a zero moment solution
which should be identical to the non spin polarized one.

--
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria
Tel: +213(0)561861963 - Algeria
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