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Probe-Particle / PPSTM

Code simulating variousSTM techniques, especially for tilting tip (dependent on https://github.com/Probe-Particle/ppafm)l)
MIT License
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Can these codes run successfully in VASP? #17

Closed lycheehoo closed 1 year ago

lycheehoo commented 1 year ago

Dear editor, I just wonder how to use these codes in VASP to simulate STM or nc-AFM images, thank you very much.

ondrejkrejci commented 1 year ago

Hello,

As for nc-AFM images with flexible or at least non-reactive tip apex (CO, Xe, O ... ): Yes, - this can be done through the ppafm code. The only necessary thing is to print LOCPOT via adding LVHAR = .TRUE. into your INCAR. Please consult with the ppafm wiki or start an issue there, if you are unsure about anything on that side.

As for the STM images with flexible tip apex (CO, Xe, O ... ) with output purely from VASP: No and since the code is depending on Linear Combination of Atomic Orbitals (LCAO) formalism, there is no easy way how to get important data from the Plane Wave formalism of VASP. There is even no development in this direction. So if you need STM images, when the tip is really bending=flexing, then take the geometry from VASP and recalculate it with some LCAO code, like CP2K (gpl license) or FHI-aims (need to apply for the license) for getting the inputs for PPSTM.

If you need STM images, when the tip is not flexing (there are no sharp edges in the experimental images). Then I would recommend to check work of Kristian Palotas https://www.phy.bme.hu/~palotas/res.html who is taking care of BSCAN and 3D-WKB-STM which both are based on VASP formalism and both can do P tips.

Is it clear like that?

lycheehoo commented 1 year ago

Thanks for your prompt and detailed reply. I am clear now and wish you all the best.