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)

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green function energy range GEnRnge

Postby 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
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Re: green function energy range GEnRnge

Postby 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.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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