Dear Peter : This topic was discussed frequently ~~! You can have a look at http://www.democritos.it/pipermail/pw_forum/2007-January/005694.html
You can also find some useful information about this topic at VASP manual, which can be freely downloaded . Best On Tue, Mar 18, 2008 at 3:19 AM, Peter Winey <peterwiney at gmail.com> wrote: > Dear pwscf practitioners, > > I am trying to perform some calculations on a sodium zeolite material. > The zeolite framework has a nice crystal structure while the Na ions > are randomly distributed inside the framework. > > So I am thinking of doing calculations on the zeolite framework only, > with proper charge and leaving out the Na ions. > > I was able to set nelec and the calculation went ok. > > Now I am concerned about the correction to the total energy. I know > that for charged cluster, one should do post-processing and get the > Makov-Payne correction. But what about charged period structure? > Do we also need to this correction and is this correction appropriate > here? > > Thanks in advance for any help that you may provide. > > -Peter > > ******************************************** > Peter Winey, Ph.D., DuPont > peterwiney at gmail.com > ******************************************** > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080318/cdc9d1f1/attachment.htm
