Thank you! Dimitar On Tue, May 3, 2016 at 7:25 PM, Robert Gordon 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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