Re: Convergence and Bandstructure with GW correction
Posted: Mon Sep 22, 2014 6:14 pm
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
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