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["Alexander Bagatur'yants" <sasha@photonics.ru>]

Sorry for my ignorance, dear Xavier,
what is the IFC code?

Is that an ABINIT utility or an independent program?

Best regards
Alexander

Prof. Alexander Bagatur'yants
Photochemistry Center, Russian Academy of Sciences
ul. Novatorov 7a, Moscow, 119421 Russia
Phone: (007-095)-936-2588 Fax: (007-095)-936-1255
E-mail: sasha@photonics.ru
Home page: http://www.photonics.ru/eng/bagat/bagat.htm


----- Original Message ----- 
From: "Xavier Gonze" <gonze@pcpm.ucl.ac.be>
To: <forum@abinit.org>
Sent: Wednesday, January 29, 2003 10:39 AM
Subject: Re: [abinit-forum] About the results coming from IFC


> Dear Kwan-Woo Lee,
>
> Kwan-Woo Lee wrote:
> > Dear all,
> >
> > I got some results about LiBC from ABINT main code and IFC code.
> > But two results are different?
> >
> > At Gamma point,  I got the phonon frequencies by using main code with
> > homogenous Electric perturbation. (e.g., for 001 -direction)
> >
>
> To complement the informations given by Mikami-san :
> - the results obtained straight in ABINIT are "without refinement"
>   related to the charge neutrality sum rule and the acoustic sum rule
> - (I should do some checking of this) it is possible to obtain exactly
>   the same results in the DDB
>   analysis by IFC than in the output of ABINIT. However IFC is more 
> powerful,
>   and the default behaviour is not the same as in ABINIT. You have to play
>   a bit with the input variables of IFC to recover this behaviour.
>
> Well, it would be interesting to document this, I guess ... It is confusing
...
>
> So, could you try to do some work along these directions
> (or has somebody the adequate files to share ?!). If you
> do not succeed, then you should send the DDB to the forum, and the
accompanying
> input file for IFC. When somebody will have the time, he/she might
> have a look at it ...
>
> Good continuation,
> Xavier
>