calculate Helmholtz free energy and zero-point energy using cp2k
Xun Wang
wangxu... at gmail.com
Tue Apr 19 16:02:43 UTC 2016
Hello everyone,
I am trying to calculate the Helmholtz free energy of a system as well as
doing vibrational analysis to get the ZPE using GTH pseudopotential in
cp2k.
I was trying the RUN_TYPE VIBRATIONAL_ANALYSIS keywords from a structure
that has already been optimized, but it gave me the error of "end-of-file
during reading, unit -5, file Internal List-Directed Read"
Does anyone have experience in achieving this? Thank you very much!
Best,
Xun
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