[CP2K-user] [CP2K:17924] CP2K Hangs for CellOpt+kpoints in certain systems.

[Nicholas Winner]

Hello all,

I'm doing some cell optimizations using kpoints with CP2K. I have never had 
a problem with the geo_opt module, but cell_opt is hanging very often for a 
number of systems. 

Usually, the calculation will proceed for 1-3 optimization steps, and then 
it will hang at the start of a new SCF loop. I have found that sometimes 
the behavior is fixed by using direct_p_mixing instead of broyden_mixing, 
but this is not a consistent fix.

I've noticed the problem using both v9.1 and v2022.1, I've also tried a 
build on 3 different clusters and found the same behavior. 

Does anyone have experience with this and can offer advice? I've attached 
an example for Argon, which has this problem very consistently. The output 
goes until the calculation gets stuck.

Thanks,
Nick

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