[CP2K-user] Gibbs Free Energy for Transition State

[Travis]

Hi,

The thermochemical output is only valid for gas phase (i.e., PERIODIC 
NONE). For crystals, you need to use Phonopy 
(https://www.cp2k.org/exercises:2017_uzh_cmest:phonon_calculation).

-T


On Wednesday, January 8, 2020 at 1:33:46 PM UTC-4, Brandon Meza González 
wrote:
>
> Dear, CP2K users,
>
> I am trying to obtain THERMOCHEMICAL DATA of optimized structures. The 
> problem I have is regarding imaginary frequencies. 
> Reviewing old posts I understand that CP2K gives you:
>
> ########################################################
> VIB|              Gibbs energy correction [kJ/mol]:                        
>       NaN
> ########################################################
>
> when it find some imaginary frequency. 
>
>
> Also, I have obtained an output line as: 
>
> ########################################################
>  VIB|              Gibbs energy correction [kJ/mol]:                      
>    Infinity
> ########################################################
>
> Thus, I have two questions:
>
> 1. Is CP2K capable to calculate Gibbs energy correction of a nth TS 
> structure?
> 2. How could I face my problem with "NaN" and "Infinity" values in my 
> outputs?
>
> I attach the output file with the two problems printed. 
>
> Thank you so much for your time
>
> Best Regards,
>
> Brandon
>
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