[QE-developers] an unphysical approximation

[Jiahao Zhang]

Dear Q-E developers.
I am a PhD student in University of Pennsylvania. I am using QE to compute
the polarizability. In the code polarz.f90, the code compute the dielectric
constant first and then the polarizability. I think this is using the
Clausius-Mossotti
relation. In this relation, there is a very general assumption, which is,
the material is  homogeneous (you can refer to Ashcroft book or I attached
a paper about this). I happened to compute a material that is not
homogenous and got some strange results. I just want to know is my
understanding(you are using Clausius-Mossotti relation ) right? or you have
other theorems but the same equations.
Best wishes
Jiahao
[image: image.png]

-- 
Jiahao Zhang
PhD student
University of Pennsylvania
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20190123/85f38bd8/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image.png
Type: image/png
Size: 790841 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20190123/85f38bd8/attachment-0001.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: talebian2013.pdf
Type: application/pdf
Size: 312972 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20190123/85f38bd8/attachment-0001.pdf>