Thermodynamics with CP2K

Vladimir Rybkin rybk... at
Thu Dec 7 15:54:50 UTC 2017

Dear Anton,

the procedures to get thermodynamics are independent of how you calculate 
the interaction potential (FIST, Quickstep, ALMO, DFTB etc.). To calculate 
thermodynamic values one needs to sample: there's a plenty of tools for 
that, including thermodynamic integration. On these you can read any 
classic on molecular simulations. 
In the simplest case, one may just compare energies of optimized structures 
or scan the PES along relevant degrees of freedom as many do in molecular 
calculations. Care, however, must be taken when total energies are compared 
since the Hartree level in periodic calculations can be "randomly" shifted 
from calculation to calculation. Please, check out some examples in the 
"Science" section of the cp2k webpage:



среда, 6 декабря 2017 г., 20:13:01 UTC+1 пользователь Anton Kudelin написал:
> Hi all,
> I'd like to ask if there is a way to get thermodynamic parameters of 
> periodic structures using Quickstep? A guide how to calculate enthalpies of 
> surface reactions would be very helpful.
> Thanks in advance,
> Anton K.
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