Dear QE users, I just worked example 1 in espresso-5.3.0/Environ/examples/ and obtained the following result for a water molecule in water solvent:
! total energy = -34.06234148 Ry Harris-Foulkes estimate = -33.95165940 Ry estimated scf accuracy < 6.8E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -81.79999129 Ry hartree contribution = 42.43346037 Ry xc contribution = -8.39845654 Ry ewald contribution = 13.81332806 Ry solvation energy = -0.03439636 Ry cavitation energy = 0.01360379 Ry PV energy = -0.00691218 Ry When I sum the energy components, I get -33.97936415 Ry, which is not equal to the total energy above. I read O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136 064102 (2012) and the authors state that dGsol = dGel + Gcav + *a**S + *b**V + PdV where *a* and *b* are fitting parameters to reproduce the experimental solvation energies for a set of reference molecules. Is the "solvation energy" above the same as dGsol? Is the total energy the sum of these terms or does the "solvation energy" contain the cavitation and PV energies? Thanks in advance for your assistance! Best, Rob --------------------------------------------- Robert B. Wexler PhD Candidate in Chemistry University of Pennsylvania, 2018 rwex...@sas.upenn.edu (215) 801-8741 ---------------------------------------------
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