stanc... at gmail.com
Fri Feb 5 14:47:14 UTC 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
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