calculate Helmholtz free energy and zero-point energy using cp2k

Yasaman y.ghad... at gmail.com
Mon Aug 8 21:18:13 CEST 2016


Hi Xun,

I have tested Vibrational analysis and have not encountered this problem. 
Can you post your input file?

-Thank you


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 
> 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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