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8.3.3 PBE ENERGY Command

Syntax

     PBE ENERGY [ATOM]

Function

This command calculates the electrostatic energy of the system using the formula, E = 1/2 sum over i,j,k rho(i,j,k)*phi(i,j,k)

If the option, ATOM, is specified, the PBE energy per atom will be printed. It is usually more convenient to get these energies using the ANALYSIS commands, see Atom Properties.