SCF oscilating energy change between steps

Ray Schireman

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Nov 18, 2021, 4:41:35 PM11/18/21

to cp2k

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

BERZON03.out

BERZON03.inp

Marcella Iannuzzi

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Nov 19, 2021, 3:34:15 AM11/19/21

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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.

Regards

Marcella

751013040

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Nov 19, 2021, 3:34:25 AM11/19/21

to Marcella Iannuzzi

你好，我已收到邮件~谢谢

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