[CP2K-user] DIAGONALIZATION SCF can't convergence

Marcella Iannuzzi marci... at gmail.com
Fri Nov 6 08:59:24 UTC 2020

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. 

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_ 
>>> 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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