[Re:01] A bug with Rh?

Posted on : February 03, 2018 (Sat) 00:15:42

by Administrator

Please use ewidth=1.2 or even a larger value such as 2.0, and you will get proper results. The reason you have gotten a strange result is that during iteration, an ionized state of Rh was stabilized and stuck there. To recover the charge neutrality, the Fermi level was obliged to shift up.

KKR administrator