[CP2K-user] [CP2K:21651] Re: SCF convergence

[Johann Pototschnig]

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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