Band gap script for Hybrid functional

[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 '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

[ibrahim]

Dear All,

I had also the same output with HSE06. How can we solve that?

Many thanks in advance.
Ibrahim

[ibrahim]

This is the output in my case:


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: 12

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

[ibrahim]

Dear All,

Could you please suggest a solution for bandgap.pl script with output of HSE hybrid functional? This produces a direct band gap of eV. No value is provided for the band gap.

Attached is the OUTCAR.

Many thanks in advance,
Ibrahim