Pseudopotential and basis for mental ions

Ke Zhou zhouk... at
Thu Jan 4 14:52:46 UTC 2018


Dear All,


I want to simulation mental ions hydration in water. The ions include Na+, 
K+, Ca2+, Mg2+. 

Here, I want to use GTH-PBE-q1 or q2 pseudopotential and q1 or q2 basis. 
But only Mg2+ can be found the pseudopotential and basis in CP2K/data file 


(1)   How can I get pseudopotential and basis for other ions?

(2)   Can I use full valance electrons pseudopotential and basis to 
simulation ions? And what special settings should be considered?



Justin Zhou
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