LDOS calculation and STS simulation

[ritam_chakraborty]

Hi everyone,

I am new to VASP. I would like to how to calculate Local Density of States (LDOS) at any desired point of molcelar self assembly on metal substrates such that it corresponds to the experimentally obtained STS data. I wish to have seperate graphs of LDOS as a function of E (energy) for different points of my choice.

Alternatively, I would like to know how to do a constant height STS simulation.

Thanks in advance!

Ritam

[svijay]

Dear Ritam,

A good to place to start might be the tutorial on STM (see here https://www.vasp.at/wiki/index.php/STM_of_graphite); the relevant INCAR tags are described on their respective pages.

Sudarshan

[ritam_chakraborty]

Dear Sudarshan,

Thanks for suggesting the tutorial. However, I find that p4vasp is not supported to latest UBUNTU versions (e.g., 20.04 LTS or 22.04 LTS). So, after calculating the partial charge densities in a range of energy (given by the bias voltage in STM), how can I obtain a constant current STM image?

Any suggestion in this regard will be very helpful.

Thanks, and best regards,
Ritam

[svijay]

Dear Ritam,

Unfortunately p4vasp is not developed by us and hence are unable to provide support for it. This functionality will (in the near future) be supported by py4vasp (https://www.vasp.at/py4vasp/latest/) and it currently in active development. Until it is released, one option is to visualize the isosurfaces that are produced by the partial charge densities. maybe that provides some visualization already?

Sudarshan