[Pw_forum] neb

[Stefano de Gironcoli]

let me add that the .int file is for plotting purpose only. The actual 
data are the ones in  the corresponding  .dat file.
stefano

Prasenjit Ghosh wrote:
> 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 
> <mailto: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
>     <mailto:zhaohscas at yahoo.com.cn>>
>     Xinjiang Technical Institute of Physics and Chemistry
>     Chinese Academy of Sciences
>
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