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CPMD Output<br />
• Geometry op4miza4on <br />
– Energies for the final geometry <br />
(K+E1+L+N+X) TOTAL ENERGY = <br />
(K) KINETIC ENERGY = <br />
(E1=A-‐S+R) ELECTROSTATIC ENERGY = <br />
(S) ESELF = <br />
(R) ESR = <br />
(L) LOCAL PSEUDOPOTENTIAL ENERGY = <br />
(N) N-‐L LOCAL PSEUDOPOTENTIAL ENERGY = <br />
(X) EXCHANGE CORRELATION ENERGY = <br />
GRADIENT CORRECTION ENERGY =