[CP2K-user] Extremely slow SCF convergence on O2/metal

[Y Lu]

Dear Fabian,

yes it works like a charm! Amazing!

I was running CP2K 6 and it didn't support WAVELET Poisson solver on 2D but 
I'll try 7 instead.

Thanks a lot!

Best regards,

You



On Friday, 13 November 2020 at 17:13:49 UTC fa... at gmail.com wrote:

> Dear You,
>
> A few pointer that can improve the scf convergence:
>  - decrease EPS_DEFAULT to at least 1e-12
>  - increase the smearing temperature
>  - increase the cutoff, 300 is rather low here
>  - use BROYDEN_MIXING
>  - I found that ALPHA between 0.15 and 0.2 is often a good choice for 
> metallic systems
>  - you can use far fewer ADDED_MOS, 20 is plenty here
>
> Another issue you should address is the periodicity. The settings in 
> &POISSON and &CELL have to match unless you really know what you are doing. 
> The WAVELET solver allows for slab periodicity, see 
> https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/POISSON/WAVELET.html
> .
>
> The attached input (ignoring the problem with the periodicity) converged 
> within 120 iterations. This can probably still be improved upon.
>
> Cheers,
> Fabian
>
> On Friday, 13 November 2020 at 17:15:05 UTC+1 Y Lu wrote:
>
>> Google didn't allow to post with plain text attachments!
>>
>>
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