[QE-users] Band gaps from SCF vs NSCF calculations

[MARIA CATERINA CEVALLOS BRENES]

Dear QE developers and users: 

I was computing the band gaps from scf calculations as the difference
between HOMO and LUMO energies. Nonetheless, when I perform the bands'
calculation and plot the band structure I notice this band gap is a lot
less than the one I computed initially (with scf). 

Am I doing something wrong? Or what am I exactly computing when I take
the HOMO LUMO difference in the scf-calculation. 

Thank you very much! 

Caterina Cevallos, 

University of Costa Rica. 

  
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