calculate Helmholtz free energy and zero-point energy using cp2k
y.ghad... at gmail.com
Mon Aug 8 21:18:13 CEST 2016
I have tested Vibrational analysis and have not encountered this problem.
Can you post your input file?
On Tuesday, April 19, 2016 at 11:02:44 AM UTC-5, Xun Wang wrote:
> 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
> 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!
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user