Dear Niels, Yes, I did not implement the boundary condition (iv) into QE. As contrary to other boundary conditions (ii) and (iii), we need to introduce additional classical charge distribution (such as the modified Poisson Boltzmann, eq. (A3) in the paper). To solve this additional equation, we need to add another self-consistent procedure inside the KS solver. It may harm for the total calculation time. This was the reason why I did not implement the boundary condition (iv).
Regarding the Hartree energy, if we use the boundary condition (iv), we need to modify the Hartree, Ewald, and Local potential energy part accordingly. Best regards, Minoru ------------------------------------------------------------- Minoru Otani Nanomaterials Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST) e-mail：[email protected] Phone : +81-29-861-5202 ------------------------------------------------------------- On Oct 12, 2015, at 8:35 AM, Niels Walet <[email protected]> wrote: > I was looking at the ESM implementation in QE, and note that case iv of Otani > and Sugino doesn't seem to be implemented (\epsilon_r finite in the bulk on > both sides)--what is the reason for that? > Does that have anything to do with the expressions for the Hartree energy, > which I can't find in the original paper? > Niels > > --- > Prof. Niels R. Walet Phone: +44(0)1613063693 > School of Physics and Astronomy Fax: +44(0)1613064303 > The University of Manchester Mobile: +44(0)7516622121 > Manchester, M13 9PL, UK room 7.7, Schuster Building > email: [email protected] > web: http://www.theory.physics.manchester.ac.uk/~mccsnrw > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
