[CP2K-user] [CP2K:21660] Re: SCF convergence

[Sihem AZIZI]

Dear Johann,

Thanks a lot for your response.
I started a new job with the file attached. I paid attention to your 
comments, but I still get the same warning.
*** WARNING in qs-scf.F:542 :: SCF run NOT converged ***
I reduced the number of Ru atoms to reduce the calculation time, and now I 
don't know whether to stop the calculation or let it continue. Can you tell 
me what's wrong? Thanks.  ,
Sihem

On Thursday, July 10, 2025 at 5:38:21 PM UTC+1 Johann Pototschnig wrote:

> Your SCF shows convergence, but doesn't reach the threshold. 
> It might be sufficient to increase the number of iterations: MAX_SCF 200
>
> Otherwise you could try different convergence accelerators. 
>
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF
>
> For a geometry optimization you should increase the SCF threshold: EPS_SCF 
> 1.0E-6
> otherwise the gradients will be unreliable. 
>
> You have a lot of Ru atoms, but only add 10 orbitals in the Fermi 
> smearing, which might also cause problems in the SCF convergence. 
>
> VdW correction are described in:
>
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/VDW_POTENTIAL.html
>
> On Wednesday, July 9, 2025 at 8:18:18 PM UTC+2 Sihem AZIZI wrote:
>
>> Dear all,
>>
>> I ran a geometry optimization calculation for a 3-layer Ru slab. The 
>> calculation ended with the following warning:
>>  *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
>> I have attached the input and the output files.
>> Also, I would like to know how to add the dispersion and contribution of 
>> the VDW forces.
>> Thanks a lot in advance for your help
>>
>

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