How to calculate PDOS at a vacuum on top of a slab

Physics Questions and Solutions
1

Dear Siesta Users,

I am trying to calculate PDOS in the vacuum at a Z Å height above a surface. Can you suggest how to proceed with Siesta? In some other codes, I know one can use an empty sphere to project DOS. Is there something similar in Siesta one can set up? If yes can you let me know how to do it?

Thanks and regards

Soumyajyoti Haldar
University of Kiel
Kiel, Germany

1 Like
2

Dear Soumyajyoti,

I think you can use ghost orbitals to do this, please check the manual.

Alternatively, you can use TranSIESTA to calculate the transmission by putting a tip on top of the slab.

Best regards,
Dongzhe Li