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
Dear IFEFFIT subscribers:
A postdoctoral position in my group will be available on July 1, 2016. The postdoc will be employed by Yeshiva University in New York City. She or he will be stationed in Brookhaven National Laboratory on Long Island and utilize XAFS and XRD/PDF techniques for studying mechanisms of electrostriction in novel electromechanical materials. Prior experience with these methods, including high energy resolution XAS, is required. This position is part of international collaboration, and will involve occasional travel to research sites outside of the US. For all inquiries please contact me.
Anatoly Frenkel, Ph.D.
Professor and Chair, Department of Physics, Yeshiva University
245 Lexington Avenue, New York, NY 10016
https://yu.edu/faculty-bios/frenkel/
Spokesperson, Synchrotron Catalysis Consortium http://yu.edu/scc
Office: (212) 340-7827, Lab: (631) 344-3013, Email: anatoly.frenkel(a)yu.edu
