Free electronic energy, outdata

Queries about input and output files, running specific calculations, etc.


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quitethedude
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Free electronic energy, outdata

#1 Post by quitethedude » Thu Oct 03, 2013 6:05 pm

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?
Last edited by quitethedude on Thu Oct 03, 2013 6:05 pm, edited 1 time in total.

support_vasp
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Re: Free electronic energy, outdata

#2 Post by support_vasp » Thu Sep 12, 2024 8:35 am

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.

Best wishes,

VASP


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