[CP2K-user] [CP2K:21971] Re: SCF Convergence Issues in CP2K – Oscillating Energy Behavior

[Johann Pototschnig]

There are several methods for convergence, you could try one of the others. 
i.e. OT 
(https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html)

A lower ALPHA value of i.e. 0.1 slows down convergence, but it can help 
with oscillations. 

You could also try to decrease  EPS_DEFAULT 1.0E-16. 

I higher temperature for your FERMI smearing could also improve 
convergence. 

best,
Johann

On Monday, November 17, 2025 at 4:26:39 PM UTC+1 hamid zabihi wrote:

> Hello CP2K Community,
>
> I’m running a calculation in CP2K (input and coordinates attached) and 
> encountering unusual SCF behavior. The SCF wavefunction optimization seems 
> to oscillate rather than converge steadily
>
> I’ve attached the full input file (cr202.inp), the log, and the 
> coordinates (cr202.xyz) for reference. Any advice on improving SCF 
> convergence would be greatly appreciated.
>
> Thank you,
> Hamid 
>
>

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