[Re:04] Regarding afm fcc-Fe convergance and higher total energy values compared to bcc fm-Fe

Posted on : October 08, 2018 (Mon) 14:40:22

by Hitoshi GOMI

Hello Qais Ali,

My replay to the BBS is not only for you, but also for other beginners.
If you delete my post, my effort becomes a waste of time.
Please summarize the detaild procedure to calculate the anti-ferromagnetic Fe for the other beginners.

> but the total energy values are higher compared to fm and nm bcc-Fe than expected.
Let me know the total energy of fm-bcc, nm-bcc and afm-fcc Fe.

P.S. I have my own works, so that it is not always possible to reply soon.

Hitoshi GOMI