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[abinit-forum] imaginary dielectric function under strain

From: florine bonald <florine.bonald@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] imaginary dielectric function under strain
Date: Mon, 9 Mar 2009 13:05:05 +0500
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Dear Abinit users,

Following the Optics lessons, I have managed to reproduce good results for the bulk system of mine. Now, I want to calculate the imginaray part of dielectric function under strain.

My question is that, if I can calculate the imginary part of dielectric function for a system under strain. Please let me know if the following procedure is reasonable:

The system is hexagonal and the strain would be in 'Z' direction. It means that I want to change the "c" parameter for about 1%.
Therefore, I change "c" parameter for 1% and change "a" and "b" accordingly to keep the initial volume constant. Then I relax the internal coordinates. Is that right?

Then for this new system under strain I go through running optics.

Please guide me if what I have said is the righ procedure.
B.Regards,
Florin

[abinit-forum] imaginary dielectric function under strain, florine bonald, 03/09/2009
- Re: [abinit-forum] imaginary dielectric function under strain, Anglade Pierre-Matthieu, 03/09/2009
  - Re: [abinit-forum] imaginary dielectric function under strain, florine bonald, 03/09/2009
    - Re: [abinit-forum] imaginary dielectric function under strain, Anglade Pierre-Matthieu, 03/09/2009