3 Energies in OUTCAR

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


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rpnabar

3 Energies in OUTCAR

#1 Post by rpnabar » Thu Jun 29, 2006 2:44 pm

I think I understand the two energies in OUTCAR:

energy without entropy

AND

energy(sigma->0)

A reading of the manual and previous forum posts makes me think that the "energy(sigma->0)" is the correct energy to use for most purposes.(please correct me if I'm wrong!)

Additionally they should be close assuming I ran my calculation correctly and the "entropy T*S" term is small on a per atom basis.

But what is the third energy given by:
"free energy TOTEN ="

I'm thouroughly confused here!
Last edited by rpnabar on Thu Jun 29, 2006 2:44 pm, edited 1 time in total.

cpp6f
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3 Energies in OUTCAR

#2 Post by cpp6f » Thu Jun 29, 2006 7:11 pm

energy with entropy
Last edited by cpp6f on Thu Jun 29, 2006 7:11 pm, edited 1 time in total.

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