[Ifeffit] Artemis/FEFF question

[Robert Gordon]

The Sc atom does not go at 0,0,0 in hcp. That is site 2a and has another 
atom at 0,0,0.5  which
is what the calculation gave. If you use position 2c (0.3333, 0.6667, 
0.2500), you get 6 nn
at 3.256A above and below the central atom.

regards,
Robert

On 5/3/2016 6:02 PM, Dimitar Popmintchev wrote:
> Dear All,
>
> The database at http://cars9.uchicago.edu/~newville/adb/search.html 
> <http://cars9.uchicago.edu/%7Enewville/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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