Brian H. Toby, Ph.D.office: 630-252-5488
Senior Physicist/Section Head for Scientific Software
Advanced Photon Source
9700 S. Cass Ave, Bldg. 401/B4192work cell: 630-327-8426
Argonne National Laboratory
Argonne, IL 60439-4856
On Feb 25, 2010, at 6:31 AM, r.m.wil...@qmul.ac.uk wrote:
A quick question: does anyone know of any programs that will convert
CIF data into a GSAS readable EXP file format?
Brian H. Toby, Ph.D.office
diffraction patterns are often referred to as diffraction
spectra. But we all know that diffraction is not a spectroscopic
technique.
A spectrum refers to a wavelength-dispersive measurement, while CW
diffraction is spatially resolved. Either diffraction pattern or
diffractogram is the
to know.
Brian
Brian H. Toby, Ph.D.office: 630-252-5488
Senior Physicist/Materials Characterization Group Leader
Advanced Photon Source
9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327
).
Brian H. Toby, Ph.D.office: 630-252-5488
Senior Physicist/Materials Characterization Group Leader
Advanced Photon Source
9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327-8426
Argonne National Laboratory secretary (Marija): 630-252-5453
Argonne, IL
Matthew Rowles
CSIRO Minerals
Box 312
Clayton South, Victoria
AUSTRALIA 3169
Ph: +61 3 9545 8892
Fax: +61 3 9562 8919 (site)
Email: matthew.row...@csiro.au
Brian H. Toby, Ph.D.office
be interested to get those
relationships into CMPR; I am not sure if the scaling is only between
centidegrees**2 and degrees**2.)
Brian
Brian H. Toby, Ph.D.office: 630-252-5488
Materials
can use the dummy atom in
the constraint. This should work, but I have not tried it.
Brian
Brian H. Toby, Ph.D.office: 630-252-5488
Materials Characterization Group Leader, Advanced Photon Source
***
Brian H. Toby, Ph.D.office: 630-252-5488
Materials Characterization Group Leader, Advanced Photon Source
9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327-8426
Argonne National Laboratory
On Aug 7, 2008, at 12:02 PM, [EMAIL PROTECTED] wrote:
So, for the case of a brag brenteno diffractometer without
any monochromator, will the value for POLA should be fixed to zero??
There are two GSAS polarization models (read the manual!), but my
recollection is that for IPOLA=0,
On Mar 14, 2008, at 5:41 AM, Franz Werner wrote:
w=1/Yo**2 [weighting] is proposed (By using the new weighting
scheme, the accuracy of positional parameters of the test sample
was significantly improved relative to the weight function 1/Yo,
which weights the medium and strong intensities
On Jan 17, 2008, at 4:04 PM, Franz Werner wrote:
Does anyone know a free program capable of overlaying crystal
structures?
The DRAWxtl program has some capabilities for this -- see the frame
command.
http://home.att.net/~larry.finger/drawxtl/
Brian
On Jan 14, 2008, at 4:36 AM, Holger Kohlmann wrote:
try the font Arial Overlined, but make sure to install it on any
computer you use. I once gave a talk with the title 1 bar,
written in Arial Overlined. Of course, the computer in the lecture
hall did not have that font, which turned the
I have heard that there are several ways to create a 3 with an over-
bar symbol (as would be used for space group R -3 c, for example) in
Micro$oft Word, but none are convenient. I know how to do this with
the equation editor. Can anyone contribute any better choices?
Brian
Choice of space group origin will affect the computation of
intensities but not which reflections are included in the pattern,
so that is not the problem. The fact that the 222 reflection shows
up in reflist makes it seem likely to me that you do not have the
space group input correctly.
is good enough or should I try the
rigid unit option (which does not look trivial, any good link
discussing
this option?)
Thanks for your help.
Regards,
Ramdas Pophale.
Brian H. Toby, Ph.D.office
On Nov 27, 2007, at 7:48 AM, Davide Levy wrote:
I am changing PC and I would like to know if there are problem to run
GSAS-EXPGUI with Windows Vista.
I have heard reports of problems with running the self-installer.
This probably requires use of a sys admin account on Vista (and
probably
as permitted by UK legislation.
Brian H. Toby, Ph.D.office: 630-252-5488
Materials Characterization Group Leader, Advanced Photon Source
9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327
On Nov 22, 2007, at 11:30 AM, Telepeni Irvin wrote:
Thanks for your reply, that must be the explanation, but I am not
quite sure of how to filter these sites from those of interest
(since I dont know where they are)? I could just try all of them
but I am sure that's not the ideal method.
Could someone please suggest a source for purchasing kapton
capillaries? A search on the internet drew a blank.
Try polyimide rather than kapton. We have used MicroLumen as a
vendor: http://www.microlumen.com/
Brian
, your group should be able to manage the cost of a single-seat
license; cost compares favorably to the student-discounted price for
many commonly used software packages.
/soapbox
Brian
Brian H. Toby, Ph.D
Re: Is it possible in GSAS to control the value of certain
parameters in a... For example, Uiso0, 0F1, etc
No. Nor would you want to do this.
When Uiso or Occupancy refine to non-physical numbers (particularly
with neutron data) there is a implicit message that your model is not
fitting
Begin forwarded message:
From what I have read on Nature Methods decision then if the
journals of J.
Applied Cryst and Acta Cryst were to go down the same path then
2000 plus
users of TOPAS and TOPAS-Academic would be without a means of
reading peer
reviewed articles on the algorithms used
Brian H. Toby, Ph.D.office: 630-252-5488
Materials Characterization Group Leader, Advanced Photon Source
9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327-8426
Argonne National Laboratory secretary (Marija): 630-252-5453
Argonne, IL
.
Brian H. Toby, Ph.D.office: 630-252-5488
Materials Characterization Group Leader, Advanced Photon Source
9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327-8426
Argonne National Laboratory secretary (Marija): 630-252-5453
Argonne
to take pdCIF into the next
decade. I think I have paid my dues. I will not make any (more?)
enemies by suggesting suitable candidates.
Brian
Brian H. Toby, Ph.D.office: 630-252-5488
Materials
WYSIWYG to XMGRACE
or as a .csv file.
Brian
Brian H. Toby, Ph.D.office: 630-252-5488
Materials Characterization Group Leader, Advanced Photon Source
9700 S. Cass Ave, Bldg. 433/D003 work cell
, but I will never fix the scale factor, since that is
completely arbitrary in almost all experiments.
Brian
Brian H. Toby, Ph.D.office: 630-252-5488
Materials Characterization Group Leader, Advanced
is the command line -is there a GUI front?I can not find the ./cshrc file either? Is that particular to Red Hat or am Imissing something?Is there an uptodate binary or rpm version at all and 64 bit?Kind regardsWilliam Bisson Brian H
charity (number 227938) Brian H. Toby, Ph.D. office: 630-252-5488Materials Characterization Group Leader, Advanced Photon Source9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327-8426
be surprised if FullProf does not have a way to input intensities with uncertainties rather than assuming intensities are counts.Brian Brian H. Toby, Ph.D. office: 630-252-5488Materials Characterization
On Jun 20, 2006, at 10:37 AM, [EMAIL PROTECTED] wrote:I am trying to import a histogram which is in the .RAW format into GSAS. I am having problems converting this into the correct format for GSAS. The error says permission denied. How can I solve this problem and/or get a permission to convert
Brian H. Toby wrote:
At present, to my knowledge, there is exactly one program that can be
used to read plot powder diffraction data from these CIFs: pdCIFplot
This turns out to be wrong. CMPR can also do this
(http://www.ncnr.nist.gov/xtal/software/cmpr/). My apologies to the
author
Run program rfactor. You get the choice of computing on F**2 or F.
Brian
Does anyone know any way of extracting Rf values from a GSAS powder data
refinement? I can't find any mention of it in the manual.
As per Brian Toby's advice on using strong restraints instead
of rigid bodies.
My advice was to use restraints (soft constraints) together with rigid
bodies, although, restraints on both bond distances and angles can be an
alternate strategy.
Brian
wrote:
Are there anybody experienced in stacking faults? Please help me!
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8563
voice: 301-975-4297
Friends,
My previous e-mail stated that the combined GSAS/EXPGUI distribution
had been updated for all four supported platforms. This was wrong.
I just discovered that the updated Windows version did not get onto
the webserver until a few minutes ago (my fault). My sincere apologies
to all
Friends,
A new and updated combined release of GSAS EXPGUI is now available
on all platforms (Windows
http://www.ncnr.nist.gov/xtal/software/expgui/expgui_Win_readme.html,
LINUX/SGI
http://www.ncnr.nist.gov/xtal/software/expgui/expgui_Unix_readme.html,
or Mac OS X
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8563
voice: 301-975-4297 National Institute of Standards Technology
FAX: 301-921-9847Gaithersburg, MD
(f' f) will not be computed correctly.
Brian
I am looking for software that can convert the x-ray diffraction data of
one radiation source to the other.
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL
Alan,
But if you refine the full data with the same model, can there really be any fundamental difference, if in one case you simply do a Fourier transform to real space ?
in Rietveld refinement we throw away the non-Bragg peak data, where-as with PDF all scattering is included.
It is
of the the new PDF-4
Database, is public, and if there is a database access tool for
LINUX/UNIX systems?
thank you in advance,
Friedrich
--
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST
/
==
--
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8563
voice: 301-975-4297 National Institute of Standards Technology
FAX: 301-921-9847
I have to agree with Vincent that I find aspects of CCDC's apparent
actions troubling and warrant discussion even if all parties reach a
happy agreement behind closed doors. If the CCDC claims partial
ownership of everything derived from their database then how far does
that go? Can they
.
The Pennsylvania State University
http://www.personal.psu.edu/mjg301/
==
--
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron
Nope -- EXPGUI does not handle the Fix option (yet).
Brian
Peter Zavalij wrote:
The easiest way is to use EXPGUI graphic user interface by Brian Toby.
Peter Zavalij
-Original Message-
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED]
Sent: Thursday, April 22, 2004 5:05 AM
To: [EMAIL
Dr. K. Selvaraj wrote:
Dear Brian
Is there a latest version of EXPGUI ?
Thanks
I am trying to find some free time to track down a few EXPGUI bugs. Once
they are caught, I'll put together a new release of EXPGUI combined with
the latest version of GSAS for windows. After that, then Mac OSX,
My advice on this question is that one should not use this approach. The
Stephens formalism, coded in profile type 4, is better founded by
theory. See the GSAS manual and reference to Peter Stephen's J. Appl.
Cryst paper from a few years back.
Brian
Christophe Chabanier wrote:
Hello
- under certain
circumstances and restrictions to the parameters - a physical meaning,
e.g. concentration fluctuations can show up like this, and the type of
anisotropy constitutes a special case of the Stephens model.
Best regards
Andreas Leineweber
Brian H. Toby wrote:
My advice
.
Brian
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute of Standards Technology
FAX: 301-921-9847
7HX, London, UK
Tel: (+44) 020 7631 6849 Fax: (+44) 020 7631 6803
E-mail: [EMAIL PROTECTED]
WWW: http://www.ccp14.ac.uk
--
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute of Standards Technology
FAX: 301-921-9847Gaithersburg, MD 20899
ux release.
********
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute of Standards Technology
FAX: 301-921-9847Gaithersburg, MD 20899-8562
reactor has been
postponed until our scheduled upgrade in August. We plan to resume
operations in about 2 weeks.
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron
-phase option in REFLIST prints a list of
reflections and their FWHM. This may be a better way to solve your
problem.
Brian
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center
to EXPGUI. Please write to me directly.
Brian
********
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute of
st.
After I get some feedback on the impact of these changes, the "stable"
EXPGUI version will be updated.
Happy Hannuka, Christmas, Ramadan, Diwali, Kwanzaa or whatever,
Brian
********
Brian H. Toby, Ph.D.Leade
The question "who really possess the copyright" of such data
mainly produced at academic research institutions has no
clear answer.
Not so. I am no expert on copyright laws, but I do believe one can
obtain copyright protection on a collection of information, even if the
contents are in the
Uwe Kolitsch wrote:
(by the way, the ICSD costs only 500 US dollars per year).
A company such as USG would not be able to lease the ICSD at the $500
academic price. I no longer remember the for-profit price, but it is
significantly more. However, these prices cover the cost of tabulating
the
il: [EMAIL PROTECTED]
--
********
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute of Standards Technology
FAX: 301-921-9847Gaither
with
respect to impurities and with respect to processing, one would expect
their lattice constants to differ, too.
Brian
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center
functions for CW data. How can I refine the
mixing paramter eta in a pseudo-Voigt function with GSAS?
- Holger Kohlmann
--
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute of Standards Technology
FAX: 301-921-9847
ts.
Brian
********
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute of Standards Technology
FAX: 301-921-9847Gaithersburg, MD
FT - DRAFT - DRAFT - DRAFT - DRAFT - DRAFT - DRAFT
--
********
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National
The discussion list described below will be of interest to anyone
wishing to develop software that reads or writes CIF files. (I sure hope
there are at least a few people in the powder community who fit that
description.)
Brian
Announcing a new discussion list for developers of CIF software.
someone please elaborate?
Thanks,
Brian
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute of Standards
asymmetry in
low angle X-ray powder diffraction data?
********
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National
Bob,
Hurray!
Are you including tcldump exptool in your distributions? If not, could
you at least compile them as you do each platform?
Let me know anything I can do to help.
Brian
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute of Standards Technology
FAX: 301-921-9847Gaithersburg, MD 20899-8562
t screw up the file, if you convert a file that is
already in the correct format.
Brian
********
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 30
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute of Standards Technology
FAX: 301-921-9847
implemented
as a raw data format.
Brian
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute
Is there a program which can take as input the atomic positions and
lattice parameters and the associated errors and give as an output an
estimation of the bond lengths, angles and associated errors? I think
that doing this would give an overestimation of the errors (for example it
neglects
2 0 0 3 2 1121 4.68645 0.000E+00 2.574E+05 0.000E+00 6.972E+03
3 1 0 1 6 1021 2.40416 0.000E+00 7.497E+04 0.000E+00 3.426E+03
Could anybody kindly help me out here? Many thanks in advance,
Tao
5/11/99
--
**********
(see http://www.ncnr.nist.gov/~toby/bt1.html).
********
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute of
Plotting in Q sounds good to me.
I can understand the annoyance that is raised w/r to the industrial cost
for ICSD. My pet peeve (as a former industrial chemist) was the cost for
the Cambridge Crystal Structure Database, where academic users could get
it for some small amount ($500 for a site license as I recall) and
industrial
ve analysis.
Does someone know where differences come from? Which software is the more
reliable?
Patrick Weisbecker
Laboratoire de Science et Genie des Materiaux metalliques
Ecole des Mines de Nancy
e-mail: [EMAIL PROTECTED]
--
******
for the
crystallographic community and one of scientific integrity.
Brian
Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975
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