[CP2K-user] [CP2K:16478] mismatch of Final Free energy and Total Energy plus electronic entropy term
robinz...@gmail.com
robinzhuangs at gmail.com
Fri Jan 21 07:48:07 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 = ENERGY| Total FORCE_EVAL (
QS ) energy (a.u.)
However, in numerical, it is not the case if you add 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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