Convergence problem - Single metal atom

CP2K user amin.jaf... at gmail.com
Wed Sep 20 17:05:32 UTC 2017


Dear All,

I have a problem with convergence of my calculation for single atom of 
transition metals (e.g Ni, Fe, Ti,...). I've employed both Diagonalization 
& OT, but in both cases it's very difficult to get the converged results.
I've attached my input files. Could anyone tell me is there anything wrong 
with them? Do I need to correct something? Thank you in advance.

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