3 Energies in OUTCAR
Posted: 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!
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!