[Pw_forum] Calculation on zeolite

Peter Winey peterwiney at gmail.com
Mon Mar 17 20:19:38 CET 2008

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

Thanks in advance for any help that you may provide.


Peter Winey, Ph.D., DuPont
peterwiney at gmail.com
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