[CP2K-user] [CP2K:17598] CP2K 7.1 SCF converges; CP2K 2022.1 does not?!

[mdsimula...@gmail.com]

Hello,

The attached input will converge and complete the cell optimization with 
CP2K 7.1.  The first SCF will converge in 123 steps.  If I change ALPHA to 
0.4, it'll converge faster.

However, the input will NOT converge with CP2K 2022.1.  It just oscillates 
with a converges near 0.01 to 0.001.

I would ask what changed between versions, but I'll guess a lot?

Anyway, does anyone know why there's such a big difference?

Thanks,
Frank

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