Yambo Community Forum

Dear all,

I am new to pwscf with Yambo calculations and trying to compute monolayer MoS2 quasiparticle band structure. Indeed I finished all the calculations as mention in 2D-h-BN example and ended with with our errors. Now, I am able plot the standard DFT band structure and not able to include the quasiparticle corrections to PBE energies. Here with I am attaching the yambo input/outputs used in my calculations and kindly suggest me to solve my issue.

Thanks in advance

with regards
S. Appalakondaiah
postdoctoral scholar
Sungkyunkwan University
Suwon
South Korea

Dear S. Appalakondaiah,

I think there a syntax error in your ypp input file:
You need to replace: with
as GfnQPdb it is not part of the QPkrange namelist and in this way it is not recognized.

Best,

Daniele

Dear Dr. Daniele Varsano

Thank you very much for quick reply. It works but unfortunately the QP-band structure is completely weired. I will check again with all parameter convergence. Thank you once again

with regards
S. Appalakondaiah
postdoctoral scholar
Sungkyunkwan University
Suwon
South Korea