green function energy range GEnRnge

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

Moderators: Davide Sangalli, Daniele Varsano, andrea.ferretti, andrea marini, myrta gruning

Post Reply
Weiqing Zhou
Posts: 48
Joined: Thu Sep 06, 2018 7:57 am
Location: Wuhan University

green function energy range GEnRnge

Post by Weiqing Zhou » Wed Oct 24, 2018 4:45 am

Hi all,

I want to do a GW green function calculation (yambo -g g). I set green function energy range by GEnRnge, f.e -2.0|0.5| eV.
After calculation, I find energy range in output file is not the range I set in GEnRnge. This change makes data difficult to be plotted. Is it possible to fix the green function energy range in output file with each k-point and band?

Weiqing Zhou
Weiqing Zhou
Phd student
Wuhan University
Wuhan, Hubei, 430072

User avatar
Daniele Varsano
Posts: 2326
Joined: Tue Mar 17, 2009 2:23 pm

Re: green function energy range GEnRnge

Post by Daniele Varsano » Wed Oct 24, 2018 9:33 am

Dear Weiqing,
the energy range you set is centered around the E_nk energy you are calculating the QP correction.
If it is just a matter of plotting you can subtract the KS energy to each file and plot them in the interval you set.

Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale

Post Reply