Convergence problem for lanthanide ion

[Jincheng Liu]

Hi zhi,

Maybe the OT method is not suitable for lanthanide system. Please try 
diagonalization. 

https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/DIAGONALIZATION.html

bests,
liujc

在 2017年12月8日星期五 UTC-8上午3:58:21，ning... at gmail.com写道：
>
> Dear all,
>      I want to use CP2K to simulate some lanthanide complex. So I choose a 
> lanthnide hydrate to do some tests. But I find that it is very hard to 
> converge the system. As you can see my attached file, it is hard to get 
> convergence for every SCF in geometry optimization. My cutoff is 400. Can 
> anyone give a help for me?
>     Thank you,
>      Zhi
>     
>
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