Regarding afm fcc-Fe convergance and higher total energy values compared to bcc fm-Fe

Posted on : September 07, 2018 (Fri) 22:23:24

by Qais Ali

Dear Hitoshi,
Thank you for your kind suggestions for converging the anti-ferromagnetic (afm) state of bcc and fcc Fe. I can converge the KKR calculations for afm structure of fcc-Fe but the total energy values are higher compared to fm and nm bcc-Fe than expected. Can you please tell that are the energy values biased in this case since I used Fixed Spin Moment? Can we say that total energy values are self-consistent for afm structures of Fe (fcc)? Looking forward to hear from you soon.

Regards,
Qais