[Pw_forum] Calculation on zeolite

[lan haiping]

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://lists.quantum-espresso.org/pipermail/users/attachments/20080318/cdc9d1f1/attachment.html>