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Re: [abinit-forum] The quantity of the atomic polarization in the linear response function


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  • From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] The quantity of the atomic polarization in the linear response function
  • Date: Fri, 11 Aug 2006 07:31:32 +0200
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Hi,

I'm not quite sure yet: reading preceding post on this or related
maters, I've understood that since phonon calculation is linear
response (within abinit) there is no such thing as a displacement.
That's the reason why you can't control it.

regards

PMA

On 8/11/06, yunhee.chang@kriss.re.kr <yunhee.chang@kriss.re.kr> wrote:
Dear Abinit users,

I'm calculating the phonon dispersion band of In/Si(111) surface.
At that time, I'm using the linear response theory in Abinit.
In the response function calculation, there are rfphon, rfatpol, rfdir,
rfelfd options.
But there is no the parameter to control the quantity of perturbation.
I think, when I use the rfdir option, the direction of displacement is
controled.
But how much the atomic position is moved???
How much the charge density is perturbed??
Maybe the default value is present in the program,
where can I know this parameter's information.

Would you give me any comments?

Thank you~!

Best regards,
Yunhee Chang



--
Pierre-Matthieu Anglade

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