Thank you very much Nicola! Karoly
> Dear Karoly, > > a good start is Makov and Payne 1995, > and several papers (PRL) of Peter Schultz, Sandia. > > And basic ref. on Ewald sums - I believe the Marx Hutter review > has some (on the web on Dominik Marx site), or a bit our > recent JCP 2006. > > nicola > > > Karoly Nemeth wrote: > > > > Dear PWSCF users, > > > > I want to make PWSCF calculations on charged cells (where the sum of > > charges is not zero for the simulation cell). I am looking for useful > > references to learn what I should pay attention to for such calculations. > > I appreciate your suggestions for such references in advance, > > best regards: > > > > Karoly > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > -- *********************************************************************** Karoly Nemeth, Ph.D. visiting scientist Chemistry Division Bldg. 200, Room B101 Argonne National Laboratory 9700 S. Cass Ave. Argonne, IL 60439. Tel: 630-252-6016 Fax: 630-252-4954 Advanced Photon Source Accelerator Physics Group Room B2200 Tel. 630-252-5813 ***********************************************************************
