Dear all,
New hands on VASP here. Trying to work on TiO2 rutile (110) surface. Many literatures suggest to use pseudohydrogen having nuclear charge +4/3 and +2/3 to saturate the dangling bond on the other side of the slab. I don't know how to do that.
I am aware of that there are several POTCAR (H, H.5, H.75 etc)file available for Hydrogen atom coming with the VASP package, but my understanding is: those numbers (.5, .75) are for pseudo Hydrogen atoms with number of valance electron .5 and 0.75, Am I right? Am I sopposed to use any of these in my case? or there is other POTCAR file available for my purpose?
When I was googling this issue I found that someone suggest that the quantum expresso website may have pseudopotential for this type of pseudo hydrogen atom, but I can't find any and I don't know if that file (if they do exist) will work with VASP any way.
Any clue would be appreciated.
Thanks.
pseudohydrogen having nuclear charges of +4/3 and +2/3
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cvz5048
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pseudohydrogen having nuclear charges of +4/3 and +2/3
Last edited by cvz5048 on Thu May 30, 2013 6:47 pm, edited 1 time in total.
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support_vasp
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Re: pseudohydrogen having nuclear charges of +4/3 and +2/3
Hi,
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