My Community

Hi,

I have a question about different energies (TOTEN, energy without entropy, and energy(sigma->0)) printed out in OUTCAR. While I understand that when performing calculations, some "artificial" broadening is needed in the evaluation of integrals with the fermi function, which energy should be used at the end of the calculations? Should we always choose the (sigma->0) value as the ground state energy?

Which energy should be considered when dealing with insulators, semiconductor, and metals?

Thanks.

yes, please either the energy extrapolated to 0-broadening, or the
'energy without entropy' These two should be pretty equal

Thank you.

But the free energy TOTEN is also often used. can you explain the difference among the three energy terms? Thank you.