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
Contour plot of the quasi-particle gap
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
-
- Posts: 18
- Joined: Sun Mar 10, 2013 11:16 am
Contour plot of the quasi-particle gap
Dr. Karim Rezouali,
Laboratoire de Physique théorique,
Département de Physique,
Université de Béjaia,
06000, Béjaia
Laboratoire de Physique théorique,
Département de Physique,
Université de Béjaia,
06000, Béjaia
- claudio
- Posts: 459
- Joined: Tue Mar 31, 2009 11:33 pm
- Location: Marseille
- Contact:
Re: Contour plot of the quasi-particle gap
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
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
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
-
- Posts: 18
- Joined: Sun Mar 10, 2013 11:16 am
Re: Contour plot of the quasi-particle gap
Dear Claudio,
Thank you very much
Karim
Thank you very much
Karim
Dr. Karim Rezouali,
Laboratoire de Physique théorique,
Département de Physique,
Université de Béjaia,
06000, Béjaia
Laboratoire de Physique théorique,
Département de Physique,
Université de Béjaia,
06000, Béjaia