[Re:02] Band structure of WSe2

Posted on : September 08, 2016 (Thu) 15:46:16

by DUONG, DINH LOC

I make one more test with Si and it seems the band structure is quite good.

I have change the exchange-correlation of GaAs from mjw to gga91 and the band gap appears.

I think the result is strongly dependent on the exchange-correlation.

Still, I can not solve the issue with WSe2 even I have used the gga91 for band gap estimation.

Could you give me some hints on it?

With best wishes,
Loc