[Pw_forum] neb

[Prasenjit Ghosh]

As far as I know, you don't have an option to choose the type of
interpolation to obtain the data in the *.int file. The code uses a linear
interpolation technique to obtain the above mentioned data.

Prasenjit.

2008/6/12 zhaohscas <zhaohscas at yahoo.com.cn>:

> >The first column gives the position along the reaction coordinate while
> the
> >second column gives the energy difference between the first image and the
> >images corresponding to the position. Note that this is obtained by doing
> an
> >interpolation.
>
> Which type of interpolation method should be taken in order to obtain
> *good* values of these?
>
> ----------------
> Sincerely yours,
> Hongsheng Zhao <zhaohscas at yahoo.com.cn>
> Xinjiang Technical Institute of Physics and Chemistry
> Chinese Academy of Sciences
>
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PRASENJIT GHOSH,
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