Hessian output

katarína stančiaková stanc... at gmail.com
Fri Feb 5 15:47:14 CET 2016


Dear CP2K users,
I encounter the problems with the obtaining true ground state structure of 
ZSM-5 with which I am currently working. The vibrational analysis revealed 
a lot of imaginary frequencies, therefore I would like to use the Hessian 
from the vibrational analysis as the input for the geometry optimization of 
the same structure. However, I was not able to find Hessian in the output 
files. Is there any option how can I get it?

I am also not sure what is the format of the Hessian needed for the 
geometry optimization. I wanted to use keyword RESTART_HESSIAN in 
GEO_OPT/BGFS section and as far I understood it requires binary file (the 
same format as is for example geom_opt-BFGS.Hessian file that is part of 
the output of geometry optimization). Is it correct?

Thank you for any help
Katarina
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