Energy difference

[lesheng]

Hi all,

I did a calculation with Yambo to get the G0W0 result, however when I check the DFT result printed by Yambo, the energy gap (0.9118 eV) is bigger than what I have from Quantum Espresso (0.8711 eV).

Could anyone tell me what happened here? The attachment are the output files from Yambo and Quantum Espresso.

Thanks,
lesheng li

[Daniele Varsano]

Dear Lesheng,
pretty strange, but impossible to try to understand from the files you attached.
Could you post the yambo report files (setup and gw) as well the complete output of quantum espresso?

Best,
Daniele

[lesheng]

Dear Lesheng,
pretty strange, but impossible to try to understand from the files you attached.
Could you post the yambo report files (setup and gw) as well the complete output of quantum espresso?

Best,
Daniele

Hi Daniele,

Thanks for your comment, I just realize that I used the output file from scf calculation, not the nscf one which is the same as I have from Yambo's output.

Thank you again.

Best,
lesheng

[Daniele Varsano]

Dear Lesheng,
Nice that the problem is solved and the code is working properly.
BTW, I tried to answer to the question you posted some times ago, but it is just a guess.

Best,

Daniele