[Re:02] Can KKR methoud give a better band gap for semiconductor compared with LDA?

Posted on : May 06, 2014 (Tue) 23:43:48

by ming-qiu Tan

I don't agree with that the ASA improves the band-gap calculations. Indeed ASA is the origin of inaccuracy in most ASA based DFT codes such as LMTO-ASA.