Band gap script for Hybrid functional

Vasp transition state theory tools

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santhanamoorthi
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Joined: Fri May 25, 2018 3:27 am

Band gap script for Hybrid functional

Post by santhanamoorthi » Fri May 25, 2018 3:37 am

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 'bandgap.pl 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

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