[CP2K-user] DIAGONALIZATION SCF can't convergence

[silencesola]

Dear  Marcella Iannuzzi 
 I have changed mixing temperature from 300K to 1000K don't work.As for 
ALPHA, my initial set is 0.1,when I try to increase its value to 1.0, it 
also can't convergence. Its energy jumps like this enve after 200 SCF steps 
or 5 Ion step.

but in  vertical adsorption , it only costs 69 SCF steps in first step and 
12 ion steps in total.


在2020年11月6日星期五 UTC+8 上午12:05:42<Marcella Iannuzzi> 写道：

>
> 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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