[Ifeffit] Basic question in XANES calculation

[Bruce Ravel]

Hi Joji,

Artemis isn't really the right tool for XANES analysis.  The path
expansion is reliable in the near edge only in rare situations.  To do
xanes simulations, you should consider getting a coipy of feff8 and
using it's full multiple scattering and self-consistent field
capabilities.  You will almost certainly be happier not using artemis
to edit the feff8 input files and run feff8.

B

On Thursday 26 July 2007, Joji Kuniya wrote:
> Dear Sirs
>
>     I am a beginner in XANES analysis. I tried to XANES simulation of Pt by
> Artemis program.
>     Artemis stopped the calculation by memory limitation. I tried to down
> cluster size and
>     RMAX parameter, and added "NLEG 4" after FMS sentence on feff.inp.
>     But Artemis  stopped the calculation with the same warning again.
>     Please teach me how to make a good feff.inp file for XANES analysis.
>     My PC is a notebook type  PC(ThinkPad T60 with 2G memory).
>     Thnak you.
>
>  Joji  Kuniya



-- 
 Bruce Ravel  ---------------------------------------------- bravel at anl.gov

 Molecular Environmental Science Group, Building 203, Room E-165
 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007

 Argonne National Laboratory         phone and voice mail: (1) 630 252 5033
 Argonne IL 60439, USA                                fax: (1) 630 252 9793

 My homepage:    http://cars9.uchicago.edu/~ravel 
 EXAFS software: http://cars9.uchicago.edu/~ravel/software/