[CP2K-user] Broyden mixing second version

Nicholas Winner nwi... at berkeley.edu
Thu Feb 25 18:08:32 UTC 2021


Hello all, 

When I try to use the BROYDEN_MIXING_NEW option for a kpoint calculation, 
cp2k seg-faults on the second SCF step. In other words, it makes it past 
the first, where no mixing is performed, but as soon as mixing is applied 
there is a seg fault.

I don't have the problem with the other mixing schemes. Are there, maybe, 
some other keywords that need to be activated along with it? 

If anyone knows it would be appreciated.

-Nick
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