Hello all, I am calculating the band structure of NiO using LDA+U the actual band gap is around 4ev, but i am getting around 2.27ev. I matched with the literature as well the high symmetry path in my case is different. I am attaching my input file as well. please suggest if anyone knows anything about it.
------------------------------------------------------------------------------------------------- Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India.
scf.in
Description: Binary data
_______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/wannier
