[CP2K-user] [CP2K:22418] Re: SCF convergence issue for Fe2O3/Co3O4 heterojunction using diagonalization

[Shiyang Wang (W0728)]

Hi,

Currently in develop branch of CP2K, OT with k-points has been available.

For diagonalization, you can try Kerker mixing with common settings:

```
      &MIXING
        METHOD KERKER_MIXING
        ALPHA 0.4
        BETA 1.6
        ALPHA_MAG 1.0
        BETA_MAG 0.0
        NBROYDEN 8
      &END MIXING
```

Alternatively you can try ADIIS but it usually spends much more steps than 
common density mixing schemes.

Regards,
SY

在2026年8月31日星期一 UTC+8 17:09:22<milk milk> 写道：

> Dear colleagues ,
>
> I am trying to optimize an Fe₂O₃/Co₃O₄ heterojunction structure using 
> diagonalization, but I have been unable to achieve SCF convergence despite 
> many attempts.
>
> I have tested several different MIXING METHOD settings and also increased 
> the electronic smearing temperature from 300 K to 1000 K.  I have set &BS 
> for Fe, Co and O. And I set DFT+U for Fe and Co. However, the SCF 
> residual still only decreases to around 0.1 and does not converge further.
>
> Apart from switching to the OT method, are there any other approaches or 
> SCF settings that I could try to improve the convergence for this system?
>
> I have attached my input file for reference. Any suggestions or advice 
> would be greatly appreciated.
>
> Best regards,
>
> Milk
>
>

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