[Ifeffit] Artemis/FEFF question

[Dimitar Popmintchev]

Dear All,

The database at http://cars9.uchicago.edu/~newville/adb/search.html is down
and I am trying to create an input file (for feff calculation) for pure
scandium ( http://www.periodni.com/sc.html ).

The problem is when the 'atoms', and 'feff' in Artemis calculate the
scattering paths, they shows distances smaller than the expected 3.256A
nearest neighbor distance. What is the error in the input file attached
below ?

Thank you.
Dimitar

 ATOMS                  * this list contains 117 atoms
 *   x          y          z     ipot tag           distance
    0.00000    0.00000    0.00000  0  Sc1           0.00000
    0.00000    0.00000    2.63650  1  Sc1.1         2.63650
    0.00000    0.00000   -2.63650  1  Sc1.1         2.63650
    2.86568    1.65450    0.00000  1  Sc1.2         3.30900
   -2.86568    1.65450    0.00000  1  Sc1.2         3.30900


Input file for scandium

## This Atoms file was generated by Demeter 0.9.22
## Demeter written by and copyright (c) Bruce Ravel, 2006-2015

title = name:     scandium
title = formula:  Sc
title = sites:    Sc1
title = refer1:   Kittel, ISSP
title = refer2:
title = schoen:
title = notes1:   metal, hcp
space = P63/mmc
a = 3.30900  c = 5.27300000
rmax  =   9.00000    core  = Sc1
atoms
# el.     x           y           z        tag
  Sc     0.00000     0.00000     0.00000   Sc1
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