Yambo Community Forum

Dear all,

I have finished my G0W0 calculation ( yambo -d -g n -c ) and my BSE calculation ( yambo -b -o b -y d -V qp) normally.
After that i want to:

1. plot the charge distributions of the electronic states in the region of the band gap at Γ ( few valance bands and few conduction bands) for gaining an insight into the character of the LUMO and HOMO.

2. do a contour plot of the quasi-particle gap (ie. magnitude of the expansion coefficients ) of my 2D system (chlorographene) to demonstate the nature of some peaks observed in the optical absorption spectrum.


Is there an YPP command for that?

thanks in adavance

Karim

Dear Karim

in ypp there is a tool to interpolate the quasi-particle band structure on a set of k-points. (http://www.yambo-code.org/input_file/ypp/ypp_bands.php)
Then you can obtain the contour plot with some plotting software as Mathematica, gnuplot (http://gnuplot.info), matplotlib (http://matplotlib.org/) or others

regarding the charge distribution, if you mean the electronic one, remember that GoWo does not change the wave-function,
so your HOMO, LUMO wiil be the same of DFT, just use your DFT code to the charge density or ypp -s d.
If instead you are interested in the electron-hole excitation, you can plot the electron-holo wave-function
with ypp -e w (check also ypp -e a and ypp -e w, http://www.yambo-code.org/input_file/ypp/index.php).

best regards
Claudio

Dear Claudio,

Thank you very much


Karim