Hi Larry
Whilst we are here I have used the FCJ correction to fit to the ray tracing
0.5 degree equitorial divergence pattern. To do this I simply informed the
Full Axial Model that divergence in the primary beam is zero. Without
refining on any axial divergence parameters the fit is very poor
But the 'R' option of REFLIST of GSAS just generates file format designed
for use by SIRPOW, not by SHELXTL-97. I want know how GSAS can prepare a
intensity and hkl value file designed for use by SHELXTL-97. Thanks in advance.
Best wishes
Dr. Y.-P. Tong
Dear colleagues: Is there someone know if the Rietveld software can give us the bond dissociation enthalpy(BDE). if not, where orhow i can get the relative information of inorganic compound. just like the BDE of Er-O in Er2Mo4O15. thanks for any information. JiePeng Jie PengCollege of
I've attached a python script below which will convert a gsas rfl file
into shelx hklf 4 format - it assumes there is no peak overlap at all,
so it is *not* hklf 5 format and *not* suitable for refinement!
After installing python from www.python.org and copying the script into
your working
Could probably do much the same thing in EXCEL or some other spreadsheet
program, I suppose
R.B. Von Dreele
IPNS Division
Argonne National Laboratory
Argonne, IL 60439-4814
-Original Message-
From: Jon Wright [mailto:[EMAIL PROTECTED]
Sent: Wednesday, May 31, 2006 8:54 AM
To:
Dear Dr. A. Coelho,
dear Rietvelders
there are four points to be
considered.
1. Precision of the fit (using the
convolution approach).
2. Theoretical basis of the
convolution approach.
3. Calculation time with the method
in my paper.
4. some inaccuracies
of the above mentioned
Hi,
Whoever is running the CCP14 site needs to capture these FAQ type
messages stick them into the appropriate spot in the web site for
others to find later. This question ( ones like it) does come up
occasionally.
Bob Von Dreele
R.B. Von Dreele
IPNS Division
Argonne National Laboratory
Argonne,
I am currently running the CCP14 project from UCL chemistry, and can
create these pages as requested on the site for further reference.
The contacts page for the CCP14 project is available at the link below,
and is always up to date should anyone wish to contact the CCP14 or me!
Hi all,
Further to comments made below, a FAQ page has been created on the CCP14
web server. Currently with Todays query only, I hope to add to this
page by scouring previous requests and queries made to the Rietveld list
Page available via www.ccp14.ac.ukat
Richard,
Thanks. Hope you capture anything that seems interesting (like all
that FCJ peak shape stuff) as well.
Bob
R.B. Von Dreele
IPNS Division
Argonne National Laboratory
Argonne, IL 60439-4814
-Original Message-
From: Richard Stephenson [mailto:[EMAIL PROTECTED]
Sent: Wednesday,
Richard,
Actually there was a sort of FAQ page set up by Lachlan that covered
GSAS questions in the CCP14 site. Is that still there?
Bob
R.B. Von Dreele
IPNS Division
Argonne National Laboratory
Argonne, IL 60439-4814
-Original Message-
From: Richard Stephenson [mailto:[EMAIL
GSAS Problems and Solutions
As far as GSAS goes an FAQ of sorts can be found along with all the
various tutorials, methods, problems and solutions within the GSAS
resource page on the CCP14 site. This page is designed to cover queries
in obtaining, installing, using and other problems
Title: Message
This
seems to have moved away from polarisation onto something far more
touchy.:-)
I tend
to look uponthings from anpractical/experimental point of view, so
here's my ha'penny's worth.
As far
as lab instruments are concerned, finding either divergence or linear absorption
Title: Message
The saga
continues
It has been
brought to my attention that the fit.xy data I provided in a previous e-mail has
misfits in the tails as seen in the following (blue is ray tracing, red is
convolution):
These misfits are due to how the ray tracing program
calculates the
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