calculate Helmholtz free energy and zero-point energy using cp2k

Xun Wang wangxu... at gmail.com
Tue Apr 19 18:02:43 CEST 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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