[CP2K-user] Bulk Copper CELL_OPT oscillating

mdsimula... at gmail.com mdsimula... at gmail.com
Mon Mar 18 14:26:25 UTC 2019


Hello,

I am attempting to optimize a copper cell (CP2K v. 6.1) using LBFGS.  It'll 
get to the 7th optimization step and then it seems like it's just 
oscillating.  I've attached my input and the output files.  Any suggestions?

Thanks,
Stacey
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