strange distance obtained using atoms

[Valmor Mastelaro <valmor@if.sc.usp.br>]

> Hello Bruce, how are
> you??


Bruce, I´m using the atoms program to obtain the feff.inp file for a PZT
compound. when I introduced the crystallographic informations on the
atoms, I obtained only one distance that is too short to be true, Ti-Zr =
0.483

I verify all the crystallographic parameters in the literature and they
seens to be correct. (Journal of Physics: condensed matter 10, 6251-6269
(1998).

I ´m sending the atoms.inp file that I have used.

Can you help me, please?

best regards

Valmor

Valmor Roberto Mastelaro
Instituto de Física de São Carlos
Universidade de São Paulo
C.P. 369
CEP 1360-970
São Carlos, S.P. Brasil
Tel: 5516 3373-9828
Fax: 5516 3373-9824
http://www.ccmc.if.sc.usp.br

! This atoms input file was generated by TkAtoms 3.0beta10
! Atoms written by and copyright (c) Bruce Ravel, 1998-2001
title = ...
space = R 3 c
a =	  5.78510	b =	  5.78510	c =	 14.2880
alpha =	 90.0	beta =	 90.0	gamma =	120.0
core =	Ti	edge =	K	rmax =	  9.0
shift   0.00000   0.00000   0.00000
atoms
! elem   x          y          z     tag           occ.
  Pb    0.00000    0.00000    0.27170                1.00000
  Ti    0.00000    0.00000    0.03590                1.00000
  Zr    0.00000    0.00000    0.00210                1.00000
  O     0.16321    0.34281    0.08333                1.00000

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