H+ in vasp

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esantos · #1 Post by **esantos** » Thu Mar 29, 2012 10:58 pm

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.

#2 Post by **admin** » Fri Mar 30, 2012 6:52 pm

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

esantos · #3 Post by **esantos** » Fri Mar 30, 2012 10:47 pm

Thanks Admin.

Elton.

tlchan · #4 Post by **tlchan** » Sun Apr 01, 2012 5:21 am

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.

esantos · #5 Post by **esantos** » Wed Apr 04, 2012 8:34 pm

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?

tlchan · #6 Post by **tlchan** » Fri Apr 06, 2012 4:08 am

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

esantos · #7 Post by **esantos** » Sun Apr 08, 2012 2:14 am

Thanks a lot tlchan.

Elton.