[Pw_forum] jellium background
Paolo Giannozzi
giannozz at democritos.it
Mon Nov 14 11:07:46 CET 2011
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
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