On 11/14/11 10:25 AM, helen at fh.huji.ac.il wrote: > Dear All, > I am looking at partially charged systems (tot_charge=non-integer). I > want to know how the compensating Jellium background is implemented in > pwscf, as I need to know how it effects the calculated energy-values. I > saw a similar question from 2005 but unfortunately the links included in > the replies no longer work, > Thank you > Dr. Helen Eisenberg
Dear Helen, you could also look at this for a general discussion of the problem (note also the erratum, re the makov-payne correction). http://prb.aps.org/abstract/PRB/v77/i11/e115139 nicola > Post-doctoral researcher, > Fritz-Haber Center for Molecular Dynamics, > Hebrew University. > > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
