Narrow gap materials is reported to be metallic system by yambo
Posted: Tue Nov 01, 2022 3:32 am
Dear developer,
I am trying to do G0W0 calculation for a narrow gap system(around 30 meV calculated by QE) by Yambo. But, when i initialize the database by typing yambo, i found the message below:
[X] === Gaps and Widths ===
[X] Conduction Band Min : -0.950537 [eV]
[X] Valence Band Max : -0.950537 [eV]
[X] Filled Bands : 15
[X] Metallic Bands : 16 17
[X] Empty Bands : 18 420
If i continue to do the GW calculation, there will be an WARNING message ([WARNING] The system is a metal but Drude term not included) in the repore file. Why yambo report a narrow gap system to be metallic ?
How should i deal with this narrow gap system in yambo? Should i include the Drude term and how to include it?
Thank you so much!
Liu Yang
PhD student
Hua zhong university of science and technology, China
I am trying to do G0W0 calculation for a narrow gap system(around 30 meV calculated by QE) by Yambo. But, when i initialize the database by typing yambo, i found the message below:
[X] === Gaps and Widths ===
[X] Conduction Band Min : -0.950537 [eV]
[X] Valence Band Max : -0.950537 [eV]
[X] Filled Bands : 15
[X] Metallic Bands : 16 17
[X] Empty Bands : 18 420
If i continue to do the GW calculation, there will be an WARNING message ([WARNING] The system is a metal but Drude term not included) in the repore file. Why yambo report a narrow gap system to be metallic ?
How should i deal with this narrow gap system in yambo? Should i include the Drude term and how to include it?
Thank you so much!
Liu Yang
PhD student
Hua zhong university of science and technology, China