Plotxct

[Ahmad Nabi]

Dear BGW developers, 

I had an inquiry about the capability of the plotxct code. As I understand, we are able to plot the wavefunction of an excitonic state by fixing the hole position and letting the electron coordinate vary. Is it possible to do it the other way around, where one fixes the electron position and let the hole coordinates vary. I looked into the plotxct.f90 code and from what I can see it could be possible by reversing the roles, however, when I do that I see charge density on every other atom and it looks like the DFT charge density of the valence band. Is there specific steps I should follow or if anyone has experience doing it please let me know the right approach? 

Any help would be greatly appreciated. 

Ahmad Nabi 

[Zhenglu Li]

Dear Ahmad,

We have this feature to be released in the next version.  For now, you can replace the original files in PlotXCT/ with the attached four corresponding files and recompile.  To turn on the feature, just specify "electron_position" in your plotxct.inp.

However, note that the feature is not thoroughly tested.  Therefore, please kindly use with caution and at your own discretion (you can diff the files and see the changes).  Thanks!

Best,

Zhenglu

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From: 'Ahmad Nabi' via BerkeleyGW Help <he...@berkeleygw.org>
Sent: Wednesday, February 19, 2025 9:47 AM
To: BerkeleyGW Help <he...@berkeleygw.org>
Subject: Plotxct

 

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