On Mon, 2011-11-14 at 11:25 +0200, helen at fh.huji.ac.il wrote: > 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
attached. The other mentioned link (not very relevant in this specific case, though) is http://www.theochem.ruhr-uni-bochum.de/research/marx/marx.pdf P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy -------------- next part -------------- A non-text attachment was scrubbed... Name: ewald.tex Type: text/x-tex Size: 2300 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111114/004e0574/attachment-0001.tex