Hello,
I'm wondering if there is anyone out there who has used (or tried to
use) the shell and ellipsoid models within Fullprof.
The shell model works fine; however, comparing to an ellipsoid model
with an eccentricity equal to 1 (i.e. a sphere) generates a completely
different set of calculated structure factors.
I now include some examples for each model that should (I think?)
generate at least the same relative structure factors.
e.g. input for ellipsoid (as a sphere).
C ELLI 0.00000 0.00000 0.00000 7.00000 24.00000 0 0 4
0.00 0.00 0.00 0.00 0.00
! Form-factor refinable parameters
4.20000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
c.f. with input for spherical shell.
C SPHS 0.00000 0.00000 0.00000 7.00000 24.00000 0 0 4
0.00 0.00 0.00 0.00 0.00
! Form-factor refinable parameters
4.20000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Further, my next question might be:
Apart from Fullprof (and excluding the non available Profil spheres),
are there any Rietveld programs which provide similar options, or easily
user edited form factor subroutines?
thanks for listening
Chris
---------------------------------------------------
Christopher John Nuttall
School of Materials Science
JAIST, Hokuriku
(Japan Advanced Institute of Science and Technology, Hokuriku)
Tatsunokuchi, Ishikawa 923-12, Japan
Tel:81(Japan)-(0)-761-51-1533 (work)
Tel:81(Japan)-(0)-761-51-0556 (home)
Fax:81(Japan)-(0)-761-51-1149 (common)
e-mail:[EMAIL PROTECTED] (Christopher John Nuttall)
URL: http://www.ri.ac.uk/DFRL/C.Nuttall
---------------------------------------------------
