[Wien] Beween non spin polarized and spin polarized calculations

[Tran, Fabien]

Yes using FSM for Fe and Au is a good idea, but the lattice constant at which you do the calculations is important.



________________________________
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 2:12 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Beween non spin polarized and spin polarized calculations

 Can we get the NM structure of fcc Fe which gives a zero moment when we use spin polarized calculation? Is it the FSM procedure the good choice?
I have to mention that the fe metal is an unpaired electron system wheras the Au  metal is a paired electron system. Can we get a ferromagnetic solution for a Fcc Au metal?




--
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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