[Pw_forum] Calculation on zeolite

lan haiping lanhaiping at gmail.com
Mon Mar 17 20:30:30 CET 2008

Dear Peter :

This topic was discussed frequently ~~!
You can have a look at

You can also find some useful information about this topic at VASP manual,
which can be freely downloaded .

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
> ********************************************
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Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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