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Band gap script for Hybrid functional

Posted: Fri May 25, 2018 3:37 am
by santhanamoorthi
Hi Everyone, I have some issues related to the bandgap script while using for hybrid functionals (HSE06 and B3LYP) outputs. Please suggest solving this issue. This is the output of that script.

Usage ' cut=__' where __ is the maximum occupancy to consider a band unoccupied. The default is 0.1

Bands with occupancy less than 0.01 will be considered unoccupied

ISPIN = 2: Spin-polarized calculation

There are bands and k-points
The band gap is calculated for the following ionic step: 1

The top of the valence band is -100000 eV and it occurs at
the k-point of

The bottom of the conduction band is 100000 eV and it occurs at
the k-point of

This produces a direct band gap of eV

Thanks In advance