[CP2K-user] [CP2K:16478] mismatch of total energy and final free energy for (TS->0)

robinz...@gmail.com robinzhuangs at gmail.com
Fri Jan 21 07:57:49 UTC 2022

Dear all,
    in exercise: https://www.cp2k.org/howto:static_calculation
    in the explanation, what I understood is:
    Total energy + Electronic entropic energy = Free energy with TS not 0, 
then use  extrapolation for TS ->0 to get  ENERGY| Total FORCE_EVAL ( QS ) 
energy (a.u.)

   However, in numerical, it is not the case if you check the numbers in 
the example output.
 The question is, what does the TS(entropic term) -> 0 mean here? directly 
set TS = 0 or use any special extrapolation technique?

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