Band gap script for Hybrid functional
Posted: 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
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