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Re: [abinit-forum] imaginary dielectric function under strain

From: florine bonald <florine.bonald@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] imaginary dielectric function under strain
Date: Mon, 9 Mar 2009 13:37:56 +0500
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Dear PMA,

Thanks for the quick reply.

Forexample I have 7.087651 (Ang) as the "c" parameter of the hexagonal system and a=b =4.329923 (Ang).

My intention was to decrease "c" to 7.016774 (Ang) (about -1% ), then relax the internal coordinates, keeping 'a' and 'b' unchanged, then run the optics for the new relaxed system.

But, this question came to me if I have to keep the volume of the unit cell constant even if I have starin in "c" parameter in order to calculate the imaginary part of dielectric function?!

I'd be grateful to have your opinion again.

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