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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Abderrahmane Reggad <abde.reg...@gmail.com> Sent: Friday, November 8, 2019 2:12 PM To: wien@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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