[CP2K-user] [CP2K:19666] Re: SCF run not converaged

[Zhaoyu Tang]

Dear Marcella,
Thank you for your advice. I am a beginner in theoretical calculation, and 
the parameters inside are set according to some information found. There 
should be a lot of unreasonable places, so I will try OT algorithm.

在2023年12月19日星期二 UTC+8 00:34:00<Marcella Iannuzzi> 写道：

>
> Hi ...
>
> As usual it is recommendable to ensure convergence of the electronic 
> structure problem before starting MD
> if the wave function is badly converged, the resulting forces are so wrong 
> that any further step is meaningless
>
> Given the limited knowledge on the system you are running, one can just 
> guess. 
> You chose to run SCF with diagonalization and Broyden mixing, but no added 
> mos and smearing, is there a reason?
> OT would be more efficient in this case.  If you keep using mixing, 
> decrease the APLHA parameter.
>
> Regards
> Marcella
>
>
>
>
> On Monday, December 18, 2023 at 3:55:14 AM UTC+1 tangzh... at 163.com wrote:
>
>> Dear everyone, 
>> when I was doing the calculation of the movement of sodium ions on 
>> graphene, I ran 211 steps, and the SCF did not converge at each step. Is it 
>> because I have too many atoms (256)? Or which cut-off parameters are not 
>> appropriate? Or do I need to optimize the structure of the model first and 
>> then perform the AIMD calculation?
>>
>

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