[QE-users] Simulation of metal ions

[Yuvam Bhateja]

Greetings Experts,
I wish to simulate my system of heavy metal ions like Fe+3 adsorbed on a Si
slab. I usually use revPBE for adsorption simulations. I had an idea of
generating the required pseudopotential with the electronic configuration
of Fe+3 and keeping other parameters the same as Fe. Can anyone please
advise if it is valid or even suggest any other methods? I will be very
grateful for the help.

Yours Sincerely
*Yuvam Bhateja*
*Bachelor of Technology*
*Electronics and Telecommunication*
*Indian Institute of Engineering Science and Technology, Shibpur*
*India*
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