The ABINIT Users Mailing List ( CLOSED )

[Pawel Scharoch <scharoch@rainbow.if.pwr.wroc.pl>]

  Dear all,

   the Total Energy Surface seems to be a crucial idea in the
 'ab initio' structural investigations. It can be scanned
  "by hand" with the use of Abinit in multi-dataset mode.
  The "previous run" wave functions are used at every step,
  but a minor disadvantage is that the previously relaxed
  geometry is not accounted for, as it seems.

   With best regards,

   Pawel





On Wed, 4 May 2005, NISHIMATSU Takeshi wrote:

> 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,
> --
> love && peace && free_software
> NISHIMATSU Takeshi