[CP2K-user] The BFGS Hessian

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


Hi,

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 
algorithm?
It appears to be a binary of some sort; how is the file formatted?

Thank you!
James Dean
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190701/7189ab71/attachment.htm>


More information about the CP2K-user mailing list