On Monday 11 July 2005 10:39, Mark Mark wrote:

Hi Thank you all for the help. I wonder if I have to use X,Y, and Z parameters while originating a feff input file from ATOM or I can use X/a, Y/b, and Z/c parameters. I appreciate all the help.

I don't quite understand the question, but perhaps an example of an atoms input file would help clarify. This is taken from the examples that come with the software: title YBCO: Y Ba2 Cu3 O7 space P M M M rmax=5.2 a 3.823 b 3.886 c 11.681 core=cu2 atom ! At.type x y z tag Y 0.5 0.5 0.5 Ba 0.5 0.5 0.184 Cu 0 0 0 cu1 Cu 0 0 0.356 cu2 O 0 0.5 0 o1 O 0 0 0.158 o2 O 0 0.5 0.379 o3 O 0.5 0 0.377 o4 This can be read directly into Artemis and used to start a feff calculation. HTH, B -- Bruce Ravel ----------------------------------- bravel@anl.gov -or- ravel@phys.washington.edu Environmental Research Division, Building 203, Room E-165 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/