Fractional charge

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chandrima · #1 Post by **chandrima** » Tue Oct 09, 2012 5:33 am

Hi
I needed pseudopotentials for H atom but with fractional charge on it [e.g 2/3, 4/3, etc.]. The purpose is to passivate some polar surfaces.

VASP provides some standard pseudopotentials for H with fractional charge on it but not the ones that I presently need. Could you please help ?

Thank you.

Chandrima

tlchan · #2 Post by **tlchan** » Thu Oct 11, 2012 3:56 am

I think the provided pseudopotentials with fractional charges are for passivating III-V and II-VI semiconductors. If you are not working on these two classes of materials, you can check if the material has surface states. If not, passivation is not necessary.