Convergence and Bandstructure with GW correction

[Daniele Varsano]

Dear Rupesh,
there could be plenty of reason for the disagreement with the literature (structure, ground state quality, convergence parameter, etc....).
There are plenty of GW calculations in the literature on this system you can compare with, it is up to you to try to understand what is going on.
You can find some example here :
http://arxiv.org/pdf/cond-mat/0307181v1.pdf
By the way, did you check carefully the convergences of all parameters entering in a GW calculation? In the above papers, for instances, much more G vectors were used for the screening and exchange part of the self energies.

Best,
Daniele

[rupesh]

Dear Daniele,

I got the correct G0W0 band structure for material (GaAs, Diamond). I want to know the dielectric matrix or dielectric constant for screened potential used in my calculations , How do I find it ? Is it possible to know it explicitly ?

Thank you !!

Regards,
Rupesh

[Daniele Varsano]

Dear Rupesh,
the dielectric matrix used in the screening is calculated at RPA level. You can have the macroscopic quantity by doing an RPA calculation (optics).

Code: Select all

yambo -o c ..

The dielectric matrix is a big object and it is not reported explicitly.
Best,
Daniele