[CP2K-user] Vibrational Analysis Thermochemistry

Dev Rana dev.... at gmail.com
Tue Jun 23 14:47:26 UTC 2020


Hello,

I'm trying to obtain thermochemistry information (Electronic Energy, 
Enthalpy correction Hcorr, Gibbs correction Gcorr, zero point energy 
correction ZPEcorr, etc.) in order to calculate Gibbs Free Energy dG and 
Equilibrium Constant K of my reaction as well as some other thermochemical 
properties. When i run thermochemistry of a single atom, I don't receive 
any information. Specifically, I'm running it for C and Al individually. 
Could someone help? I've also rerun the same input at 0K, 1000K, and 298K. 
I use the same file just switching the element from C to Al. All of the 
simulations end up with no data. 

I've attached my input and output. 

Best Regards,
Dev
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