How do I get the GW total energy of the system

[shan dong]

Dear all,

I have done a GW+SOC calculation with Yambo(QE6.2 and yambo4.4).After the calculation, I want to get the elastic constant of the system, so I need to get the total energy of the system first .How do I get the total energy( GW+SOC)of the system?

Waiting for your replay. Thank you.

[Daniele Varsano]

Dear Shan Dong,
total energy at GW level it is not available, it would need the solution of Galitski-Migdal equation and at the moment it is not present. There is an implementation of the adiabatic connection fluctuation-dissipation theorem RPA energy see e.g.:
https://journals.aps.org/prl/abstract/1 ... .96.136404
or
https://arxiv.org/pdf/cond-mat/0510221.pdf

you can build the input file by using:

Code: Select all

> yambo -a

but me personally I do not know much on the status and evolution of this feature in the code and its performance.

Best,

Daniele