Let me pontificate a bit on restraints and on R-free etc.
The problem with powder diffraction measurements is that they often leave us
information-starved. We just don't get enough data to investigate what we want
to learn from the experiment, along with all the things we [think we] already
kn
> I need to make Rietveld analysis with big amount of data files and I would
> like to ask you if you know is it possible to make GSAS refinement for many
> files at the same time or is there some procedure to do analysis
> automatically for some consequence of files.
I agree that this is a valua
> "Theoretically" U,V,W should not be refined at all as they describe instrumental
> broadening
This is true only when there is no Gaussian strain present.
Brian
I will wade in on this topic quickly.
Rigid body constraints can be used for two linked bodies pretty easily
-- what one does is define the origin of each body as an atom that
shared between each body (note that this atom needs to be present in
the atom list twice, so adjust occupancies to tota
I should think about doing something -- what makes most sense CMPR,
EXPGUI, GSAS2CIF or pdCIFplot? I tend to think CIF is the most
important with the Acta's now asking for powder CIFs. What to you think?
BTW, at least for me, invited talks matter and other talks don't. As
part of my goal of se
In GSAS, spins can be plotted as VRML 1.0 files with VRSTPLOT
For use with any crystallographic software, the DRAWxtl program
(http://www.lwfinger.net/drawxtl/ ) can also plot spins and offers
output in openGL, VRML and as POVRAY input -- for extremely high
quality graphics. The next release of
your data are free format with intensities as a real variable. Using
excel or any equivalent you can convert in integer intensities (e.g.
multiplying by ten to avoid errors with low values) which is the usual
data input ("counts").
Step 2 is then to convert the free 2th-I (real-integer) file into G
At 14:43 22/04/2005, Angus P. Wilkinson
<[EMAIL PROTECTED] > wrote:
Do none of the user facilities have a data management system in place
for their instruments?
Well yes Angus :-) For the past 30+ years ILL has stored all
instrument data as simple ASCII files with a data format described in
the
On May 17, 2005, at 12:31 AM, Donald Wang wrote:
After 1/8 offset, it appears that the pattern from live plot is a good match to ICSD-generated pattern, which basically solved my problem. I am very happy and grateful.
There is still a little problem. The multiplicity column did not change at al
http://danse.cacr.caltech.edu/polls/results.php?sid=22
Of course, the number of people using Rietveld software is more than 269 (number of answers in the survey)
The number of respondents to the survey is ~150, but Rietveld users (at least the ones who took the time to participate) on average u
Maybe Caltech is no more what Caltech was supposed
to be (so excellent) ?
As a Caltech alumnus -- I get their fund-raising requests all too
regularly. Their new motto is "There's only one -- Caltech." I must not
be the only person who mentally appends either "thankfully" or "and one
is more t
Dear Milinda,
I have added you to my mailing list for information about EXPGUI (the GSAS user interface). When I have time, I make updates and send out mail to that list. If you have questions, you likely want to join the Rietveld mail server, where people have discussions on the technique and so
The short answer here is read the code that does this, which I have not done
anytime recently.
What I recall is the unit cell composition is simply the sum of site
multiplicities times the fractional occupancy for each site grouped by atom
type.
The way I come up with z is something of a klu
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