[CP2K-user] DIAGONALIZATION SCF can't convergence

[silencesola]

  Dear  Marcella Iannuzzi and all cp2k users
 Thanks for your help! I try to set ALPHA from 0.1 to 0.05, but it still 
not. Then I use a same but smaller model in VASP. After geo convergence, 
the oxygen molecule dissociates. So I think there is a problem in model's 
geometry structure.
 
I really appreciate you for your answer,it helps me a lot.
Regards 
silencesola

在2020年11月6日星期五 UTC+8 下午4:59:24<Marcella Iannuzzi> 写道：

>
> The ALPHA should be smaller not larger. Try 0.01 or smaller.
> From the number that you posted I can only say that the electronic density 
> on the regular grids is not conserved,
> which is a very good reason why the SCF is not converging. 
> Regards
> Marcella
>
>
>
> On Friday, November 6, 2020 at 2:52:49 AM UTC+1 silencesola wrote:
>
>> 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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