[CP2K-user] [CP2K:19665] Re: SCF run not converaged

[Marcella Iannuzzi]

Hi ...

As usual it is recommendable to ensure convergence of the electronic 
structure problem before starting MD
if the wave function is badly converged, the resulting forces are so wrong 
that any further step is meaningless

Given the limited knowledge on the system you are running, one can just 
guess. 
You chose to run SCF with diagonalization and Broyden mixing, but no added 
mos and smearing, is there a reason?
OT would be more efficient in this case.  If you keep using mixing, 
decrease the APLHA parameter.

Regards
Marcella




On Monday, December 18, 2023 at 3:55:14 AM UTC+1 tangzh... at 163.com wrote:

> Dear everyone, 
> when I was doing the calculation of the movement of sodium ions on 
> graphene, I ran 211 steps, and the SCF did not converge at each step. Is it 
> because I have too many atoms (256)? Or which cut-off parameters are not 
> appropriate? Or do I need to optimize the structure of the model first and 
> then perform the AIMD calculation?
>

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