[Wien] Total energy

[Stefaan Cottenier]

> I am calculating a bulk structure with 9 atoms (4 inequivalent atoms) in one unit cell.
> In the reference, the total energy of on unit cell is -54.06 eV (PRB 74,35414 2006), but the total energy I find in scf file is about -20302 Ry.
> Why the total energy is so different?

I did not check that reference, but very likely it is a pseudopotential 
calculation. Pseudizing away the core means that the large core 
contributions to the total energy disappear as well. Total energies from 
pseudopotential calculations and all-electron calculations cannot be 
compared with each other (but energy *differences* within each method can).

Stefaan