GDamping and DmRngeXd

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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GDamping and DmRngeXd

Postby Weiqing Zhou » Thu Apr 04, 2019 10:05 am

Hi all,

When I do G0W0 calculation, I find there are two parameter relative with Green's function damping, namely DmRngeXd and GDamping. Should I set them both? Is there any conflicts between them?

Best,
Weiqing
Weiqing Zhou
Phd student
Wuhan University
Wuhan, Hubei, 430072
Weiqing Zhou
 
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Re: GDamping and DmRngeXd

Postby Daniele Varsano » Thu Apr 04, 2019 1:11 pm

Dear Weiqing,

the damping of the Green function for a GW calculation is set by GDamping, while DmRngeXd is a variable that controls the variation of the damping in the calculation of the response function needed for the screening. Note the latter is considered only for a full frequency calculation. In most of the cases, you can leave them as default 0.1eV.

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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