[CP2K-user] The BFGS Hessian

James Dean jrd... at pitt.edu
Mon Jul 1 23:18:13 UTC 2019


When doing a geometry optimization within CP2K using the BFGS algorithm, 
one of the files produced is titled (jobname here)-BFGS.Hessian. Am I 
correct in assuming it's the approximate Hessian constructed by BFGS 
It appears to be a binary of some sort; how is the file formatted?

Thank you!
James Dean
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