Depending on the compound you are investigating, a "U" may help and a
MBJ+U calculation may give a better gap.
An alternative is to use hybrid-DFT (expensive) or maybe only GGA+U or
GGA+onsite-hybrids.
But without knowing which compound you calculate, nobody knows.
On 8/20/20 5:49 AM, Sanjay Pachori wrote:
Dear WIEN2K Users,
Greetings!
I am using WIEN2k_19.1. I have successfully completed SCF calculations
with PBE-sol potential functional.
I got a bandgap 0.880 eV but this band gap is very small in our
considered material. then we apply a BJ potential (Eg =1.0107 eV) and
then after TB-MBJ, we get a 1.196 eV bandgap. but our required bandgap
is about 1.41 eV. So please suggest me how to increase the bandgap.
Kindly tell me the solution.
Thanks and Regards
Sanjay Pachori
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