How to plot the electron distribution

Anything regarding the post-processing utility (e.g. excitonic wavefunction analysis) is dealt with in this forum.

Moderators: Davide Sangalli, andrea marini, Daniele Varsano

Post Reply
sdwang
Posts: 287
Joined: Fri Apr 09, 2010 12:30 pm

How to plot the electron distribution

Post by sdwang » Thu Apr 21, 2011 2:23 am

Dear developers:
I have found some papers give the electron distribution of excitons after integrating out the other coordinates.The plot is in attachment.
I wonder how can I plot this with ypp?
S. D. Wang
You do not have the required permissions to view the files attached to this post.
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn

User avatar
Daniele Varsano
Posts: 3838
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: How to plot the electron distribution

Post by Daniele Varsano » Thu Apr 21, 2011 8:48 am

Dear S.D. Wang,
as documented here ,
you can do 1d or 2d plot by choosing the "Direction" and "Format". User the number 1,2,3 for x,y,z.
In 1D, when choosing 1, yambo integrate the excitonic wavefunction in the other two directions.
1D plots are compatible with (g)nuplot format. 2D plots you can choose either (g)nuplot or (x)crysden.
If you want white background in xcrysden, as in the paper you mention, just multiply by (-1) your wfs,
you can do directly when loading file in xcrysden, and then play with the color maps.

Cheers,

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/

sdwang
Posts: 287
Joined: Fri Apr 09, 2010 12:30 pm

Re: How to plot the electron distribution

Post by sdwang » Thu Apr 21, 2011 9:13 am

Thank you for your reply.
I am confused the 'just multiply by (-1) your wfs', How can I do this?
Thanks!
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn

User avatar
Daniele Varsano
Posts: 3838
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: How to plot the electron distribution

Post by Daniele Varsano » Thu Apr 21, 2011 9:29 am

Hi,
when you load your xsf data file with xcrysden,
Tools --> Data grid,
you can choose to multiply your data by a factor.

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/

Post Reply