Yambo Community Forum

Posted: **Mon Jul 15, 2024 1:30 am**

Dear all,

I am calculating the GW band structure for 2D MoS2 but getting a much larger band gap in my calculations.

[G+QP] === Gaps and Widths ===
[G+QP] Conduction Band Min : 5.243861 [eV]
[G+QP] Valence Band Max : 0.000000 [eV]
[G+QP] Filled Bands : 13
[G+QP] Empty Bands : 14 17
[G+QP] Direct Gap : 5.243861 [eV]
[G+QP] Direct Gap localized at k : 27
[G+QP] Indirect Gap : 5.243861 [eV]
[G+QP] Indirect Gap between kpts : 27 27

Also, I had one question:

When we change from GW to G0W0 or to GW0 calculations, what parameter actually changes in the input file?

I have attached the input and output files for band calculation for your reference. Any comments/insights would be appreciated.
Regards,
Tushar Waghmare.

Posted: **Mon Jul 15, 2024 9:58 am**

Dear Tushar,

in previous version of the code, there was the possibility to apply eigenvalue self-consistency GW or GW0 by setting specific input variables. As we realized that some issue could occur in the latest versions, the procedure has been removed, and it is suggested to evaluate the self-consistency externally as explained in this tutorial:
https://www.yambo-code.eu/wiki/index.ph ... alues_only

Best,
Daniele

Yambo Community Forum

Getting a much larger [G+QP] band gap for 2D MoS2

Getting a much larger [G+QP] band gap for 2D MoS2

Re: Getting a much larger [G+QP] band gap for 2D MoS2