Hi Alberto,
thank you for the detailed clarification.
I don't know whether there's a universal convention which energy to pass
to a socket. I know that FHI-Aims sends the free energy, and that i-PI
is designed to be agnostic about the "force codes" it uses. I-PI uses
DFT codes as well as force
Hi, Karen,
There are several facets in this issue:
* When a finite temperature (smearing) is used just for convergence
acceleration, the free energy is a
computational artifact that is formally needed to restore the variational
property. Tests for the size of the smearing and
for the fineness
