How to choose the POTCAR for mBJ calculation?
Posted: Fri Jun 13, 2014 8:37 am
Dear all,
I am trying to reproduce a good band gap using the mBJ method. I add in the INCAR file: METAGGA = MBJ. Then is there a corresponding POTCAR for mBJ calculation or I can choose any form of POTCAR which "includes information on the kinetic energy density of the core electrons" ?
Any suggestion will be appreciated.
Hongyan
I am trying to reproduce a good band gap using the mBJ method. I add in the INCAR file: METAGGA = MBJ. Then is there a corresponding POTCAR for mBJ calculation or I can choose any form of POTCAR which "includes information on the kinetic energy density of the core electrons" ?
Any suggestion will be appreciated.
Hongyan