[Pw_forum] neb

Stefano de Gironcoli degironc at sissa.it
Thu Jun 12 17:22:40 CEST 2008


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
>
>     __________________________________________________
>     Do You Yahoo!?
>     Tired of spam?  Yahoo! Mail has the best spam protection around
>     http://mail.yahoo.com
>
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> -- 
> PRASENJIT GHOSH,
> POST-DOC,
> ROOM NO: 265, MAIN BUILDING,
> CM SECTION, ICTP,
> STRADA COSTERIA 11,
> TRIESTE, 34104,
> ITALY
> PHONE: +39 040 2240 369 (O)
> +39 3807528672 (M)
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   




More information about the users mailing list