In Fullprof such a situation can be handled by a set of linear restraints using
CHEMCOMP (see https://www.ill.eu/sites/fullprof/php/Fullprof_News_2002.htm).
However, in my experience such a setup refines extremely unstable and is prone
to oscillations, divergence and being stuck in false minima
Hello,
as the error message tells you, the problem is that there are no
reflections at all for one of the patterns. From my experience probable
causes for this are 1) wavelength accidently set way too high, 2) lattice
parameters accidently set way to low, 3) wrong limits for the observed
range giv
On Thu, 21 Dec 2000, Dr.Joerg Bergmann wrote:
> On Thu, 21 Dec 2000, Daniel M. Toebbens wrote:
> ...
> > However, irc the use of variable divergent slits should be discouraged in
> > Rietveld refinement since it results in wrong atomic displacement
> > parameters.
&g
e it results in wrong atomic displacement
parameters.
Yours,
Daniel Toebbens
--
**********
Daniel M. Toebbens Tel.: +49 30 8062-2793
Hahn-Meitner-Institut / SF2 Fax : +49
bbens
--
**
Daniel M. Toebbens Tel.: +49 30 8062-2793
Hahn-Meitner-Institut / NE Fax : +49 30 8062-2999
Glienicker Strasse 100
D-14109 Berlin, Germany http://www.hmi.de/people/toebbens/
**
.
Daniel Toebbens
--
**
Daniel M. Toebbens Tel.: +49 30 8062-2793
Hahn-Meitner-Institut / NE Fax : +49 30 8062-2999
Glienicker Strasse 100
D-14109 Berlin, Germany
On Mon, 26 Apr 1999, Peter Y. Zavalij wrote:
> The equation (2) is nothing else but specimen shift in the Bragg-Brentano
> geometry.
Yes, of course, and for this geometry I have no problems in comprehending
equation (2). But i.e. in the manual of FULLPROF the same equation is used
for the Debye
the incident beam direction I always got
D2Theta = (e/R)*cos(2*Theta)
instead of (2). So, does anybody here in the list know the article in
which the development of (2) is described?
Daniel Toebbens
***
Daniel M
lated by
FULLPROF.
>
> PS: See also GSAS/fullprof manuals and "Rietveld refinement guidelines"
> McCusker et al, J.Appl,Cryst 32(1999),36-50. Also the non-Rietveld
> specific - Acta Cryst A45 (1989) 63-75. "Statistical descriptors in
> crystallography".
>
Danie
I am searching for the THMA13 program or another program for the
correction of interatomic bond length due to thermal movement. Is
something like that available somewhere? I could not find it.
Daniel Toebbens
***
Daniel M. Több
On Tue, 16 Feb 1999, Alan Hewat, ILL Grenoble wrote:
> >C4A3S is the 'precursor' for
> >ettringite formation and is added to Portland cement to produce shrink-
> >compensated, fast-setting concrete.
>
> Now that I have drawn the structure it looks interesting :-) 6-member
> rings of corner c
***
Daniel M. TöbbensTel.: +49 30 8062-2793
Hahn-Meitner-InstitutFax : +49 30 8062-2999
Glienicker Straße 100
D-14109 Berlin, Deutschland http://www.hm
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