[Ifeffit] Artemis/FEFF question

[Dimitar Popmintchev]

Thank you!

Dimitar

On Tue, May 3, 2016 at 7:25 PM, Robert Gordon <ragordon at alumni.sfu.ca>
wrote:

> 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 is
> down and I am trying to create an input file (for feff calculation) for
> pure scandium ( <http://www.periodni.com/sc.html>
> 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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