Plotting exciton wavefunction

[subrata]

Dear Experts,

I have some problem in reproducing the exciton wavefunction from the tutorial

https://www.vasp.at/wiki/index.php/Plotting_exciton_wavefunction

I was trying to plot it using BSE for hBN monolayer

But unfortunately, I was not able to reproduce it using vasp6.4.3

Could you provide me with some details?

Thanks
Subrata

[alexey.tal]

Dear Subrata,

Thank you for your question.
Unfortunately, we found a bug in the exciton wavefunction routine in VASP 6.4.3, which can lead to the wavefunction localization being underestimated with vasp_std if the hole/electron is not fixed at the coordinate origin (0,0,0), which is the case for your calculation. This problem was resolved in VASP 6.5.0. I'm sorry for the inconvenience caused by this issue.

Also, note that the lowest bright exciton is doubly degenerate in your system, so for visualizing the exciton charge density the two eigenvectors should be added.
Here, I have performed a calculation with your job.sh script for (9,9,1) Gamma-centered k-mesh with VASP 6.5.0.

pic.png

Let me know if you can't reproduce this result.

Best wishes,
Alexey