Charge surface calculation
Posted: Mon Jan 10, 2022 11:08 pm
I am trying to calculate the adsorption energy of CO2 on charged Ruthenium slab. For that first, I want to calculate the energy of only charged Ru slab. I read various posts on this forum stating that we can use NELECT to give a charge to our system. But the vaspwiki says that this method is not reliable. I also came along with the following post :
https://www.vasp.at/forum/viewtopic.ph ... ECT#p19854
And I think my work would be in line with the paper (https://arxiv.org/abs/2005.03378) mentioned by @martin.schlipf. So I want to know whether this feature as mentioned in the previous post has been released in the latest version of vasp or not. If it is released then how to use that.
Any kind of suggestion is highly appreciated.
Thanks in advance.
https://www.vasp.at/forum/viewtopic.ph ... ECT#p19854
And I think my work would be in line with the paper (https://arxiv.org/abs/2005.03378) mentioned by @martin.schlipf. So I want to know whether this feature as mentioned in the previous post has been released in the latest version of vasp or not. If it is released then how to use that.
Any kind of suggestion is highly appreciated.
Thanks in advance.