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Hi,

How can I simulate a proton (H+) in Vasp? In other codes would be doable since we can reconstruct the pseudopotential used in the calculation in order to have a different occupation for 1s orbital. As Vasp does not give you this possibility what can we do then?


Comments and suggestion are welcome.

Thanks,

Elton.

VASP is not based on localized basis sets, therefore charges cannot be assigned to single atoms

Thanks Admin.

Elton.

You can perform projections of the wave functions on the hydrogen atom, and see which states have significant contributions from the hydrogen. Then you can try to adjust the occupancy of those states and see if it can achieve what you want.

Thanks, it could work. Is there any way to easily change the occupation in Vasp?

I do not remember right now an easy way to do that just using the inputs.

Do you have any suggestion about it?

You can use the FERWE and FERDO tags. Please refer to the VASP manual for details.

Thanks a lot tlchan.

Elton.