The ABINIT Users Mailing List ( CLOSED )

[Konstantin Rushchanskii <Konstantin.Rushchanskii@physik.uni-regensburg.de>]

Dear D. Nishimatsu,

thank you very much for your advise and the reference. That's all I 
need, because in
ferroelectric system I'm investigating, it is impossible to select the 
relevant subspace, which is responsible for the instability
due to strong nonlinear coupling between hard and soft modes and low 
symmetry of the system.

I would like to ask you, if it is possible, to share your modified 
Src_9drive/brdmin.f file.
Maybe it would be very usefull to implement this approach in the future 
ABINIT release.

Thank you in advance,
K.R.

> Dear Dr. Rushchanskii,
>
>  
>
> > I would like to ask you, are there any possibilities (or numerical 
> > trics) to obtain a transition path using ABINIT?
> >    
>
> Methods of determination of transition path (or chemical reaction path)
> implemented in Gaussian is briefly described in
> "Geometry Optimization on Potential Energy Surfaces"
> by H. Bernhard Schlegel in Modern Electronic Structure Theory, Part I,
> edited by D. R. Yarkony (World Scientific, Singapore, 1995) Chap. 8.
>
> We hacked Src_9drive/brdmin.f and implemented it in easy
> (or approximated) way. Please check our article:
> T. Hashimoto, T. Nishimatsu, H. Mizuseki, Y. Kawazoe, A Sasaki na Y Ikeda.
> "Ab initio determination of total-energy surfaces for distortions of
> ferroelectric perovskite oxides"
> Jpn. J. Appl. Phys. vol.43 (2004) pp.6785-6792
>
> Sincerely,
>  


--
K.Rushchanskii, Dr.
Theoretische Physik, Universität Regensburg
93040 Regensburg Germany
tel: +49 (0) 941-943-2466  fax: +49 (0) 941-943-4382