The ABINIT Users Mailing List ( CLOSED )

[Markus Wohlgenannt <markus-wohlgenannt@uiowa.edu>]

Dear forum,

 

I am a new user to abinit and have a question. I hope someone can help me.

 

I want to plot the real space wavefunction. I was trying to use cut3d. Cut3d works well for plotting the density. I attached the plot of the density in the molecular plane for tutorial one, H2. But when I try to plot the real-space wavefunction, I seem to get nonsensical results, the corresponding wavefunction plot is shown as the second graph in my attachement. I did the following to obtain this plot. I start cut3d, and tell it to open the WFK file. Then I choose option "0" to analyze the wavefunction, choose band 1, I do not want atomic analysis (option 0), then I choose option 4 "3D indexed real and imaginary data".

 

Then I manually select the molecular plane by deleting all data outside the plane I want to view, i.e. all data for which z neq Z, where I choose Z half-way between the minum and maximum z to obtain the molecular plane.

 

What am I doing wrong? Or else, is there an easier way to plot the real-space wavefunction?

 

Someone please help,

 

Thanks,

 

Markus

-- 
Markus Wohlgenannt
Associate Professor
Department of Physics and Astronomy
University of Iowa
markus-wohlgenannt@uiowa.edu
319-353-1974

Attachment: H2.pdf
Description: Adobe PDF document