The ABINIT Users Mailing List ( CLOSED )

["D. R. Hamann" <drh@bell-labs.com>]

Dear Pawel,

Try using the variable getxred or getxcart.

Don Hamann

Pawel Scharoch wrote:

>   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


--
D. R. Hamann                            Phone: 908-582-4454
Director, Theoretical Materials         Fax:   908-582-4868
 Physics Research (retired)             email: drh@physics.bell-labs.com
Bell Laboratories 
Lucent Technologies
700 Mountain Ave, Room 1D-371
Murray Hill, NJ 07974-0636 USA