[Ifeffit] A question

[Bruce Ravel]

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


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