[CP2K-user] DIAGONALIZATION SCF can't convergence

[Marcella Iannuzzi]

You provide very little information, it is difficult to judge. 
Did you try changing ALPHA in mixing and the temperature in smearing? 

Regards
Marcella

On Thursday, November 5, 2020 at 3:38:08 PM UTC+1 silencesola wrote:

> Dear CP2K users
> I have got a surface of Ti2AlN, when I put a oxygen molecule on it 
> with Vertical adsorption ,it's SCF convergences well.but when I put with 
> parallel adsorption,SCF can't convergence.and I have try to change EPS_ 
> DEFAULT, EXTRAPOLATION_ORDER, EPS_FILTER_MATRIX, EPS_PGF_ORB and MIXING 
> section, but it's not useful. 
> I appreciate any comment which can help getting ride of this error.  
> Thanks♪(･ω･)ﾉ
>
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