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

[robinz...@gmail.com]

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?


-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/aecc36dc-6e19-4c1b-b238-8aefa89c6025n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220120/9ba5d8de/attachment.htm>