[CP2K-user] [CP2K:16269] SCF oscilating energy change between steps

[Ray Schireman]

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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