Dear Yasser, Thank you for your response and suggestion. I agree that DFT+U would improve the electronic structure of Fe-oxides, but the problem I'm facing is more related to symmetry. But to confirm this, I did actually try a quick DFT+U calculation and I still have the same problem that some oxygen ions in the conventional cell develop antiferromagnetic ordering. I would not be worried if all oxygen ions did this (both in the conventional and primitive cells). But the fact that only some of the oxygen ions (in the conventional cell only) exhibit this ordering is what makes me concerned about the way I'm setting up the system. So still any suggestions are welcome.
Regards, Mostafa
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