Dear all,
I have been trying to calculate the electronic structure of a heterostructure composed of two semiconducting materials. However, I am getting some quite unusual results. The DFT band gap is larger than the GW band gap. What could be the isuue with it?
GW band gap is smaller than DFT
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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Dhanjit
- Posts: 48
- Joined: Sun Jun 12, 2022 4:18 am
- Location: Guwahati, Assam, India
GW band gap is smaller than DFT
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Dr. Dhanjit Talukdar
Institutional Post-Doctoral Fellow,
Materials and Energy Laboratory,
Physical Sciences Division,
Institute of Advanced Study in Science and Technology,
Guwahati, Assam, India
https://iasst.gov.in/
Institutional Post-Doctoral Fellow,
Materials and Energy Laboratory,
Physical Sciences Division,
Institute of Advanced Study in Science and Technology,
Guwahati, Assam, India
https://iasst.gov.in/
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Daniele Varsano
- Posts: 4306
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: GW band gap is smaller than DFT
Dear Dhanjit,
you have a problem in the interpolation of the bands.
In order to check the gap, refers to the report/output to look at the points that have been calculated and not to the interpolation that is providing you odd results as evident for the unphysical oscillations.
For interpolating, I suggest you to use yambopy if ypp is having problem.
Best,
Daniele
you have a problem in the interpolation of the bands.
In order to check the gap, refers to the report/output to look at the points that have been calculated and not to the interpolation that is providing you odd results as evident for the unphysical oscillations.
For interpolating, I suggest you to use yambopy if ypp is having problem.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
-
Dhanjit
- Posts: 48
- Joined: Sun Jun 12, 2022 4:18 am
- Location: Guwahati, Assam, India
Re: GW band gap is smaller than DFT
Dear Daniele,
Thank you for your swift reply. I will try to use yambopy.
Thank you for your swift reply. I will try to use yambopy.
Dr. Dhanjit Talukdar
Institutional Post-Doctoral Fellow,
Materials and Energy Laboratory,
Physical Sciences Division,
Institute of Advanced Study in Science and Technology,
Guwahati, Assam, India
https://iasst.gov.in/
Institutional Post-Doctoral Fellow,
Materials and Energy Laboratory,
Physical Sciences Division,
Institute of Advanced Study in Science and Technology,
Guwahati, Assam, India
https://iasst.gov.in/