[CP2K-user] [CP2K:16275] Re: SCF oscilating energy change between steps

Marcella Iannuzzi marci.akira at gmail.com
Fri Nov 19 08:34:14 UTC 2021

Dear Ray, 

There are several things that you can improve in the input. 
The SVZ basis is rather poor. The cutoff 300 is low.
You are using PADE functional (why?) with PBE pseudo potentials. 
The mixing factor for the diagonalizatin scheme is too large. 
The diagonalization with mixing of the density matrix might be not the best 
choice for your system. 

On Thursday, November 18, 2021 at 10:41:35 PM UTC+1 raymonds... at gmail.com 

> Hi all,
> I'm attempting to run an energy and force calculation on an organic 
> molecule but the SCF energy change between steps is just oscillating 
> between 2.46E-04 and -2.46E-04. I've tried a few basis sets (SZV, DZVP) and 
> functionals (BLYP, PBE) but I obtain the same results. My suspicion is that 
> the fluorine is causing problems since I have similar systems without 
> fluorine that run fine. Any advice would be greatly appreciated!
> Thank you for your time,
> Ray

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