Native support for STM and IETS calculation

[Zhiyuan Yin]

Hi,

I see VASP 6.x has routines named stm.F in the source code, which handles the STM simulation and IETS calculation.

Are these hooks officially supported and runnable? Where are they documented? How do you enable them via INCAR? Are there any limits with KPAR, spin/SOC, or Γ-only? What outputs should I expect (filenames, text vs. binary, units/normalization)?

Regards,
Zhiyuan

[andreas.singraber]

Hello Zhiyuan,

please have a look at our Wiki:

https://vasp.at/wiki/Partial_charge_den ... imulations

There is also a tutorial here:

https://www.vasp.at/tutorials/latest/surface/part3/

Hope this clears up the available features... let us know if there is some information missing!

All the best,
Andreas Singraber