pseudohydrogen having nuclear charges of +4/3 and +2/3
Posted: Thu May 30, 2013 6:47 pm
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.
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.