Yambo Community Forum

Dear sir,

I have used 5x5x5 k mesh grid for bulk MoS2 simulation in quantum espresso which is providing uniform grid when doing yambo calculations but same k mesh grid is not generating uniform k mesh grid for monolayer MoS2. I have also used force_symmorphic= true.
What should I do in order to make the X grid uniform for yambo calculations?

Regards,
Himani Mishra
RSE2016002
IIIT Allahabad

Dear Himanim,
In principle QE should be able to generate uniform grid for monolayer MoS2. In any case, for monolayer MoS2 you should use a 2D Brillouin zone, that is, a 5x5x1, 6x6x1, and so on. In case it doesn't work, can you upload the output of QE and yambo?

Dear Sir,
I have done all the calculations again with 12x12x1 k mesh but still getting non uniform grid in yambo. I have attached the yambo report fiile after initialisation. Please tell me where is the mistake.?

These are the QE input files.