[Pw_forum] jellium background

Nicola Marzari nicola.marzari at epfl.ch
Mon Nov 14 12:18:32 CET 2011

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).



> Post-doctoral researcher,
> Fritz-Haber Center for Molecular Dynamics,
> Hebrew University.
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

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