Yambo Community Forum

Dear Yambo Team and Users,

would it be possible to calculate the BSE for ions = not charge-neutral molecules or clusters (periodically repeated)?
I mean for example Er3+ .
We have total_charge command in QE with the compensating uniform background.

Best regards,
Gosia

Dear Gosia,

yes, it should not be any problem, and you need to proceed as in the neutral case, all the information of the QE are read by Yambo when doing p2y.
Best,
Daniele

Thank you Daniele,

I already did the calculations and got results.
I was just thinking whether it is meaningful.

Best,
Gosia