ABINIT Discussion Forums

How can I determine the lattice enthalpy of a solid perovskite ABO3? Is there a defined process?
I guess, related, does a 5 atom unit cell calc of ABO3 yield a "solid" etotal or a molecular "etotal"?

Relax you system at zero pressure, they make a run to different volumes (larger and smaller than the ground state) and you can obtain directly E+PV, or
you can also use an equation of state to find the enthalpy.

regards

-aldo.