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Re: [abinit-forum] ecut for the RF calculation of BaTiO3


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  • From: Takeshi NISHIMATSU <t_nissie@yahoo.co.jp>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] ecut for the RF calculation of BaTiO3
  • Date: Tue, 10 Mar 2009 17:51:37 +0900 (JST)
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Dear Eric Bousquet and all,

You wrote:
> It seems that you didn't apply any acoustic sum rule.
> Can you redo your calculations of phonons by including the acoustic sum
> rule and let see the results?
> Since from each different ecut you don't have exactly the same violation
> of the acoustic sum rule (ideally the acoustic modes should have a
> frequency of 0 cm-1), your frequencies and eigenvectors will be affected
> differently on each ecut.

I just added "rfasr 1" or "rfasr 2" to the input files, but
I got same IFC matrices and phonon frequences for each ecut.

For example,
% egrep 'ecut|rfasr' perovskite-Gamma.in
rfasr 2
ecut 60.0 # Maximal kinetic energy cut-off, in Hartree
% grep -A 8 ' Phonon wavevector' perovskite-Gamma.out | grep '^-'
- -7.824132E+01 -7.824132E+01 -7.823997E+01 9.019223E+00 9.021527E+00
- 9.021527E+00 1.866891E+02 1.866893E+02 1.866893E+02 2.889640E+02
- 2.889640E+02 2.889640E+02 4.900738E+02 4.900739E+02 4.900739E+02

Is it OK?
--
Takeshi Nishimatsu
love && peace && free_software
http://loto.sourceforge.net/feram/
Fast MD program for perovskite-type ferroelectrics






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