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Free electronic energy, outdata

Posted: Thu Oct 03, 2013 6:05 pm
by quitethedude
Hi!

I've used VASP to calculate the free electronic energy (at T>0 K, of course), but I'm not sure about the outdata. The free electronic energy is given by

Fel=Eel-TSel

(see e.g. http://www.sciencedirect.com/science/ar ... 5404000965). Naturally, one would thus think that

Fel=F-E0,

i.e., the difference between the total free energy and the energy for sigma -> 0. However, in the OUTCAR file one finds a term ENTROPY TSel which is (except for a factor of 2) equal to F-E0. Also, in the VASP manual it is stated that TSel is indeed F-E0. I've therefore got two questions:

1) Is Eel included in TSel in VASP without mention?

2) Why is TSel=2(F-E0) in OUTCAR? Where does the factor 2 come from?

Re: Free electronic energy, outdata

Posted: Thu Sep 12, 2024 8:35 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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