[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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