[Wien] Beween non spin polarized and spin polarized calculations

[Fecher, Gerhard]

Please consult pages 236, 237 of the book J. Kübler Theory of Itinerant Electron Magnetism (revised Edition) Oxford 2009
to find out under which condition fcc (gamma) Fe is ferromagnetic, antiferromagnet or has a spiral spin order

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane Reggad [abde.reggad at gmail.com]
Gesendet: Freitag, 8. November 2019 10:39
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Beween non spin polarized and spin polarized calculations

Hello wien2k users

When we made calculation of the fcc Fe metal with gga functional we have found that the non spin polarized calculation gives lower energy than the spin polarized calculation.

1) What does that it mean?
2) Should we proceed to other magnetic calculations ( AFM and FERRI ) to find the magnetic ground state?

Best regards

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