[Wien] Beween non spin polarized and spin polarized calculations

[Tran, Fabien]

Hello,


That means that FCC NM is more stable than FCC FM. Besides, from my own calculations

PBE gives basically the same total energy for NM and FM when FCC structure is used,

while PBEsol should give NM as more stable. I optimized the lattice constant separately

for the NM and FM calculations, and the lattice constant is smaller in the NM phase.

How to proceed depends on the goal of your study.


F. Tran


________________________________
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 10:39 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [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
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