-
>
>
>
> *From:* Von Dreele, Robert B. [mailto:vondre...@anl.gov]
> *Sent:* 14 April 2020 07:02
> *To:* Toby, Brian H. ; lap...@iesl.forth.gr
> *Cc:* rietveld_l@ill.fr
> *Subject:* RE: GSAS-II - indexing TOF data
>
>
>
> Dear Alex,
>
> When you have create
.gr/en/research/magnetic-materials> & Magnetism Lab
--
From: Von Dreele, Robert B. [mailto:vondre...@anl.gov]
Sent: 14 April 2020 07:02
To: Toby, Brian H. ; lap...@iesl.forth.gr
Cc: rietveld_l@ill.fr
Subject: RE: GSAS-II - indexin
Alex,
We do not have a routine that will merge peaks from multiple histograms, but
you can use “Save peaks” on each histogram to obtain the files for each. Them
manually edit them to create a composite file which can be read in and then
used for indexing.
Brian
On Apr 13, 2020, at 1:24 PM, Al
Hi Alex
I think conograph does well for tof.
Best
Jon
On April 13, 2020 8:24:55 PM GMT+02:00, Alexandros Lappas
wrote:
>Dear colleagues,
>
>
>
>We are working on some neutron time-of-flight (TOF) data and attempt to
>index them within GSAS-II.
>
>
>
>As the low-angle detector banks contain i
Email: matthew.row...@csiro.au
From: Brian H. Toby [mailto:brian.t...@anl.gov]
Sent: Tuesday, 17 March 2009 00:31
To: vondre...@anl.gov
Subject: Re: GSAS data formats
I don't think this went to the mailing list
On Mar 16, 2009, at 7:44 AM, Robert Von Dr
ele
- Original Message -
From: "Brian H. Toby"
Date: Monday, March 16, 2009 0:30 am
Subject: Re: GSAS data formats
To: matthew.row...@csiro.au
Cc: rietveld_l@ill.fr
I do not recommend using this format. Better choices are the ESD
variant on this, where numbers are alternated int
I do not recommend using this format. Better choices are the ESD
variant on this, where numbers are alternated intensity, esd,
intensity... (and there are a lot more digits for each number) or the
FXYE format, which has angle, intensity, and optionally esd, one
entry per line in free format
you also might circumvent the problem by substituting the angle with
a distance restraint (Si-Si for Si-O-Si, etc).
best
miguel
On 25 Nov 2008 at 9:39, Brian H. Toby wrote:
>
> When setting up a bond angle soft constraint in GSAS, one needs to
> input the atomic sequence numbers for the three
When setting up a bond angle soft constraint in GSAS, one needs to
input the atomic sequence numbers for the three atoms. However, if
two of the three atoms are the same and have the equivalent
positions (e.g., Si-O-Si), the two atoms have the same sequence
number from the atomic list. GSAS
Dear Mr. Werner,
this sounds for me like that there would be a problem in GSAS. If you
look to the formulas at page 155 of the GSAS manual, in all
trigonal/rhombohedral Laue groups there is no separate S004 for
rhombohedral settings (in fact S400 = S004). But for the hexagonal
settings (not
Dear Mr Leineweber
> actually I am wondering about your parameters. May it be that S310 is
> instead S301??
> If the former is the case, you use the hexagonal setting,
> which I would also expect if you use also the hexagonal setting for the
> crystal structure.
Thanks for your comment. I just
Dear Mr. Werner,
actually I am wondering about your parameters. May it be that S310 is
instead S301??
I cannot check it at them moment, because I haven't GSAS installed
currently. If the former is the case, you use the hexagonal setting,
which I would also expect if you use also the hexagonal
Dear Franz,
The symmetry-specific expressions for the Shkl tensor are given in
GSASManual.pdf pages 150-151.
Regards,
Leonid
***
Leonid A. Solovyov
Institute of Chemistry and Chemical Technology
K. Marx av., 42
660049, Krasnoyarsk Russia
Phon
Hi Prasun,
I would be very cautious about placing too much value upon the statistics,
when the quality of the fit to the actual observed data is far more
important - do the refined and observed peaks match, are there extra
reflections, how do the peak shapes actually look etc. It is possible to
g
Works for me. Just fill out a BANK line with FXY or FXYE as described in
the manual :-)
Cheers,
Jon
[EMAIL PROTECTED] wrote:
Isn't GSAS able to handle XY data??
Cheers
Matthew
Matthew Rowles
CSIRO Minerals
Box 312
Clayton South, Victoria
AUSTRALIA 3169
Ph: +61 3 954
Isn't GSAS able to handle XY data??
Cheers
Matthew
Matthew Rowles
CSIRO Minerals
Box 312
Clayton South, Victoria
AUSTRALIA 3169
Ph: +61 3 9545 8892
Fax: +61 3 9562 8919 (site)
Email: [EMAIL PROTECTED]
Try out Pow_DLL: http://users.uoi.gr/nkourkou/powdll.htm
It converts practically anything into anything.
Dr. Peter Y. Zavalij
Director, X-ray Crystallographic Center
Department of Chemistry and Biochemistry
091 Chemistry Building
University of Maryland
College Park, MD 20742-4454
Phone: (301)4
Dear all,
CCP14 is working, sorry for the any interruption of service. I was
upgrading the
server and installing new components. Most of the work was carried out over
Sunday night/Monday morning to minimise disruption. I would be grateful what
time (GMT) Mehmet Cetinkol tried accessing CCP14 to
Dear Mehmet,
When I left the lab this evening, Will Bisson was updating the server
software (and hardware including the addition of an extra network
card). He was still working on it when I left, so I presume he must
have encountered some problem somewhere. I'm sure he will get the
CCP14 server up
Dear Mehmet,
Regarding the second question. SeqGSAS comes with a seqplot program (see
Graphs/seqplot in EXPGUI) where there is an option to output all refined
parameters. In seqplot after choosen the selected graphic output and
graphics (e.g. C N) choose A in the program menu, thata will ask you fo
Hi Davide
To install GSAS-EXPGUI on Windows Vista you have to shutdown the "User Account
Control" (UAC). After the installation you can switch on again the UAC.
This because, even you are on the sys admin account, the UAC does not allow you
to install some files (i.e. the file gsas.config on c:/)
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 o
yes?
From: Davide Levy [mailto:[EMAIL PROTECTED]
Sent: Tue 11/27/2007 7:48 AM
To: rietveld_l@ill.fr
Subject: GSAS on Windows Vista
hi,
I am changing PC and I would like to know if there are problem to run
GSAS-EXPGUI with Windows Vista.
thank you
Davide
Hi,
Install the 32bits support libraries.
The packages are: (with Synaptic)
bwidget
lib32g2c0
lib32gcc1
lib32gfortran1
lib32mudflap0
lib32stdc++6
Run ExpGui from /usr/local/gsas/expgui/expgui. Not use the tcltk84+
program.
Vegner
Dear All (& Franz),
Use FXYE format. The positions given actually override those that would be
calculated from the average stepwidth given on the "BANK" record where it
matters. This scheme is only valid where the goniometer doesn't give truly
uniform steps but "jitters" about some average. Most
field within the sample?
Thanking you.
With best regards,
Apu
- Original Message -
From: Joerg Bergmann <[EMAIL PROTECTED]>
Date: Friday, October 27, 2006 7:10 pm
Subject: Re: GSAS: Stephens Model
> Dear Apu,
>
> maybe, there is some physical meaning. But, in gene
Dear Apu,
maybe, there is some physical meaning. But, in general, the strain field
solutions from a Stephens model parameters are not unique.
Stephens model has up to 15 parameters (triclinic), and the
correlation matrice of the lattice parameters has up to 21
parameters (triclinic). One cannot de
Let's say one gets a value of 0.1% strain.
=> width of the distribution of cell parameters in the sample
But on the other hand there are also the unit cell sigmas.
=> error bar on the average value of the cell parameters
How can one visualise this?
There is a distribution of cell para
Dear Franz,
I'm sure there will be many opinions on this but here goes from me.
The "sig" on the lattice parameters is only a measure of precision for the
value and is not directly related to the microstrain broadening. It is more a
measure of how well the peak positions can be collectively deter
I do not know anything about Ark in SUSE but there are general Linux instructions: http://www.ncnr.nist.gov/programs/crystallography/software/expgui/expgui_Unix_readme.htmlThe GUI is EXPGUI; the command line script is file .../gsas/gsas. Both are present in the gsas+expgui.tar.gz file, only GSAS in
To the best of my knowledge there is nothing in Peter Stephen's model
for anisotropic strain broadening that is tied to a data collection
geometry. It should be appropriate for all types of diffraction data.
Brian
On Oct 23, 2006, at 5:12 AM, Franz Werner wrote:
Is it justified to use GSAS'
Cora,
For INSTRM=10 "x, y, sigma" format, if WinPLOTR detects that the scattering
variable
"x" (angle, TOF, energy ...) of the first given point is greater than 180.00,
automatically assumes that you are providing TOF in microseconds. So if you have
2Theta values, please use "degrees" as units
Cora,
For INSTRM=10 "x, y, sigma" format, if WinPLOTR detects that the scattering
variable
"x" (angle, TOF, energy ...) of the first given point is greater than 180.00,
automatically assumes that you are providing TOF in microseconds. So if you have
2Theta values, please use "degrees" as units
At 10:26 AM 6/29/2006 +0200, you wrote:
Brian H. Toby wrote:
I am trying to convert a GSAS ESD file to a GSAS STD file
BTW, I would be surprised if FullProf does not have a way to input
intensities with uncertainties rather than assuming intensities are counts.
Indeed it does! INSTRM=10 is x
Jon Wright a écrit :
Some years ago I did see the reverse process of an x, y, esd file
being mangled by some conversion program on the way to becoming GSAS
format, but I forget the culprit. Quite surprisingly I see GSAS2CIF
also truncates, but at least only corrupts the data by a fraction of
Brian H. Toby wrote:
I am trying to convert a GSAS ESD file to a GSAS STD file
BTW, I would be surprised if FullProf does not have a way to input
intensities with uncertainties rather than assuming intensities are
counts.
Indeed it does! INSTRM=10 is x, y, sigma format for fullprof where it
I am trying to convert a GSAS ESD file to a GSAS STD file There is a problem here that cannot be solved by any conversion program. One typically uses the GSAS ESD format for data that are scaled in some fashion, so that estimated errors (s.u.'s) on the intensity values are not the square roots of t
The idea for R(free) comes from protein crystallography and is a good
one for folks who have more data than they need. This is commonly true
of macromolecular work, but this is rarely true in powder work. The gist
of R(free) is this: rather than look at the agreement between
reflections *that y
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
- Original Message - From: "Stefano Agrestini
(Bianconi)" <[EMAIL PROTECTED]> Date:
Saturday, October 2, 2004 11:05 pm Subject: Re: GSAS - p 63/m m
c > Dear Apu
> The correct information are:
> **Zr**
> Zirconium Metal hexagonal (Mg-type)
> 10.
-2337-1230 (extn. 3190) Fax: 91-33-2334-6871 INDIA /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
- Original Message -
From: "Stefano Agrestini (Bianconi)" <[EMAIL PROTECTED]>
Date: Saturday, October 2, 2004 11:05 pm
Subject: Re: GSAS - p 63/m m c
> Dear Apu > The c
Dear Apu
The correct information are:
**Zr**
Zirconium Metal hexagonal (Mg-type)
10.00.010 1.500
3.2320 3.2320 5.1470 90. 90. 120.
P 63/M M C 194
[EMAIL PROTECTED] wrote:
>
> Dear All,
>
> I am trying to do Rietveld refinement of Zirconium using GSAS. Its space
> group is p 63/mmc (194). It is a hexagonal closed packed system with two atoms
> per unit cell. Position of the one atom is (0, 0, 0) and that of the other is
> (2/3, 1/3, 1/2).
I dont konw if I am corrected completely, however, I think you can use common peak
data analysis software, i.e. Xfit to do Guassian and Lorentzian analysis to get the
area and peak height, then extract the integral breadth, and error as well.
http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm
Dear Dr. Lingfei Zhang,
Thank you very much for your reply.
I have tried to use the program BREADTH.
Can you tell me one thing--
What software/program should I use to obtain the integral breadth components and their
errors, which are required as input parameters in BREADTH.
With best regards,
Apu
However, I maybe personally suggest to try this software at the address, A simple
program for analyzing the diffraction line broadening is available. The program
calculates domain size and strain from input integral breadths of at least two
physically broadened diffraction-line profiles.:
http:/
Dear Bob and Jon,
one reply from the public is: come to share your and to get other ideas
to the meeting Size-Strain IV (http://www.xray.cz/s-s4/), a satelite
workshop of the EPDIC-9 (http://www.xray.cz/epdic/), end of this summer
in Prague.
The thinks can be even more complex: The supperpositi
Jon,
I risk a public reply here. One possibility everyone should be open to is that a real
phase change has occured during some experimental manipulation of your sample. Some
phase changes are quite subtle and involve only slight (and at first sight) quite odd
line broadening. Higher resolution
Dear Jon,
Jon Wright wrote:
>... to answer to your (too) long questions. May be later, OK?
Going back to this quartics versus ellipsoids peak broadening stuff,
maybe I can summarise:
Why should the distribution of lattice parameters (=strain) in a
sample match the crystallographic symmetry? If t
>... to answer to your (too) long questions. May be later, OK?
Going back to this quartics versus ellipsoids peak broadening stuff,
maybe I can summarise:
Why should the distribution of lattice parameters (=strain) in a sample
match the crystallographic symmetry? If the sample has random, isolat
> Dear Prof Popa,
>
> I had been meaning to implement the quartic form for peak width in a
> refinement program for some time, but did not figure out how to generate
> the constraints from a general list of symmetry operators. Is there a
> simple trick for doing this? I was thinking of just choosi
>
> >(you could be a good boxeur, Armel!),
>
> Knocked out at round 4 ! Argh !
Some people believe that "fair play" is mainly an Anglo-Saxon apanage
(prerogative). Obviously they are wrong.
>
> Anyway, a sphere was good enough for the previous
> size-strain round robin... Hope that the next siz
(you could be a good boxeur, Armel!),
Knocked out at round 4 ! Argh !
Anyway, a sphere was good enough for the previous
size-strain round robin... Hope that the next size-strain
round robin will be more complex, and will succeed
in excluding definitely any ellipsoid from the ring.
Armel
Not violating symmetry restrictions you may either
have the sphere with the terms 11=22=33 and 12=13=23=0
or something else allowing the 12=13=23 terms to be equal
but different from 0. These two possibilities are all you can do
in cubic symmetry with h,k,l permutable. If I am not wrong.
The (111)
> Not violating symmetry restrictions you may either
> have the sphere with the terms 11=22=33 and 12=13=23=0
> or something else allowing the 12=13=23 terms to be equal
> but different from 0. These two possibilities are all you can do
> in cubic symmetry with h,k,l permutable. If I am not wrong.
I just wanted to add my 2 cents to this argument...
I think one big point in all the discussion on size and strain concerns
the difference between what IS in the specimen, what we see with our
probe (X-rays or neutrons, presumably) and what we reconstruct using A
model. In most cases the model
He could ask the master how is the nature so perfect.
Or could conclude by himself that powders are not single
crystals, so that symmetry may lead to systematic overlap
and irrecoverable loss of information.
Yes, anisotropic line broadening is rarely observed
with cubic compounds unless in very sp
>
> >Presume one of your students makes a fit on a sample having only size
> >anisotropy and he is able to determine the six parameters of the
ellipsoid.
> >But after that he has a funny idea to repeat the fit changing (hkl) into
> >equivalents (h'k'l'). He has a chance to obtain once again a go
Presume one of your students makes a fit on a sample having only size
anisotropy and he is able to determine the six parameters of the ellipsoid.
But after that he has a funny idea to repeat the fit changing (hkl) into
equivalents (h'k'l'). He has a chance to obtain once again a good fit, with
oth
Hi,
> It seems that we disagree on the meaning of some
> english words. English is not my mother language, so I may be
> wrong.
Nor mine, so I can be equally wrong (or worse).
> I was able to put one word on that definition (thanks for it) in my
> previous email : distribution (a size distributi
Nicolae Popa wrote:
the condition to not violate some elementary principles, in particular,
here, the invariance to symmetry.
Dear Prof Popa,
I had been meaning to implement the quartic form for peak width in a
refinement program for some time, but did not figure out how to generate
the const
To a happy Easter,
It seems that we disagree on the meaning of some
english words. English is not my mother language, so I may be
wrong.
The naive character doesn't come from the approximation of the crystallite
shape by an ellipsoid, but from the approximation of the size effect in
powder diffr
> Our whole science is a so bad approximation to the Universe...
>
> For the representation of an isotropic size effect , you may imagine
> the mean size being the same in all directions, obtaining a
> sphere. The same for a mean strain value.
>
> Introducing some anisotropy in mean size and mean
Dear Brian,
Nonetheless, the type 4 profile model has built-in constraints
according to the cell class -- so it is easy to use and refines with
far greater stablility that the Lxx terms. My advice to non-experts is
still the following:
If you suspect that you have some reflection classes havi
Hi,
>The coefficients Lij in the formula you wrote have no significance.
Our whole science is a so bad approximation to the Universe...
For the representation of an isotropic size effect , you may imagine
the mean size being the same in all directions, obtaining a
sphere. The same for a mean str
Dear Christophe,
The coefficients Lij in the formula you wrote have
no significance. This formula is a naive representation of strain
anisotropy that falls at the first analysis. It is enough to change the indices
hkl into equivalent indices and you obtain other Gamma. As a consequence, in
Andreas,
What you say is good to know.
Nonetheless, the type 4 profile model has built-in constraints according
to the cell class -- so it is easy to use and refines with far greater
stablility that the Lxx terms. My advice to non-experts is still the
following:
If you suspect that you have s
Dear Brian,
recently it was pointed out (J. Appl. Cryst. 37 (2004) 123-135) that the
approach proposed by Von Dreele can have indeed - under certain
circumstances and restrictions to the parameters - a physical meaning,
e.g. concentration fluctuations can show up like this, and the type of
ani
>From my experience both functions #3 and #4 work fine when broadening anisotropy is
>not significant.
I found #4 more works better when anisotropy is large (up to 2 times); in this case
improvement is substantial
Peter Zavalij
-Original Message-
From: Maxim V. Lobanov [mailto:[EMAIL P
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 everybody,
At least, in the classical article by Peter Stephens (J. Appl. Cryst., 32,
281) it is written about this and similar approaches that "these methods
have been successful in producing improved line-shape fits, even though no
theoretical justification or microscopic model has been given".
The descrip
Arie,
Your suggestion is the best way to handle this. Just sort the data by hkl to put Ka1
with Ka2 and then sum them pairwise. Some day I'll put that into REFLIST, but you can
do that with the help of the MS-DOS comand "sort" (it is still there in the console
for Win 2K, XP, etc.).
Bob
___
On 31 Mar 2004 at 11:34, Armel Le Bail wrote:
> Try this in the old archive (90 emails !) :
> http://sdpd.univ-lemans.fr/cgi-bin/searchrietveld.pl?Range=All&Format=Standard&Terms=bail+gsas
> or this in the new archive (54 emails !) :
> http://www.mail-archive.com/cgi-bin/htsearch?method=and&format
Sorry if I recall what has been discussed before, but I cannot find
it in the archives. I don't use apparantly the proper search terms.
Try this in the old archive (90 emails !) :
http://sdpd.univ-lemans.fr/cgi-bin/searchrietveld.pl?Range=All&Format=Standard&Terms=bail+gsas
or this in the new arch
Dear Bob,
Sorry if I recall what has been discussed before, but I cannot find
it in the archives. I don't use apparantly the proper search terms.
Thanks anyhow for the rapid answer.
Isn't it strange that in the LeBail refinement the Ka1 and Ka2
reflections are treated independently and that the
I appologize for sending my message to A. Le Bail to the rietveld group.
(dang microsoft and their Outlook Express).
But since I have your attention let me announce our plans to organize a
structure solution workshop for the 2002 ACA meeting
in San Antonio Texas May 25 2002. The 2002 meeti
>There are other people who should be consulted concerning placing GSAS code in
>any archive.
OK. Let me consult you now. What is your opinion about placing the bits of code
developed by you for GSAS (or other programs) in the Crystallography Source
Code Museum ?
Explicit agreement was obtai
Armel,
There are other people who should be consulted concerning placing GSAS code in
any archive. In particular one must note that the code used to generate
symmetry operations were developed by me while working at Los Alamos in the late
'60s and then revised by me while working at the Nationa
Riccardo,
There is a easier way to do this -- you can scale the two scans so they
are on a common scale, (be sure to scale the standard uncertainties by
the same factors). Then that the two scans can be placed in a single
histogram. You can then use the "ESD" input format (see p. 217 in the
GSAS
>Only exception is Bob von Dreele, who kindly posted the GSAS
>source for the benefit of Armel :-)
Unfortunately, no benefit at all until now. Still no permission for
putting it in the source code museum. Bob possibly considers
that his code is not old enough and may post an obsolete version
Dear Riccardo,
You can do this indirectly by fixing (y l o l f) the parameters
you wish to keep constant. I believe that RM11, RM22 and RM33 are likely
to correspond to you lattice parameters, and the cross terms to your
angles. However my memory is hazy, but if you have a quick play about
> 2) Layered calys show a preferred orientation along the 001 planes due
>the layered nature of the mineral. How should I use the "Preferred
>orientation option" in GSAS? I cannot find any explanation in the GSAS
>manual.
EXPGUI Graphical User Interface for GSAS by Brian Toby provides a v
Are Wildfire and Diffax available via the web?
Lachlan
>the Rietveld-technique implies Bragg reflections. With clays you have a
much more
>complicated interference function and you should not use current day Rietveld
>programs dealing with clays. It is not just the peak shape but also the
pea
Darn.
Ignore all my previous statements concerning my GSAS problems in NT.
Apparently the correct way to install is by defining the path statement in
the "system" control panel under "environment". At least under NT4.0
Sorry to bother you all.
Jens
il 2001 13:03
To: [EMAIL PROTECTED]
Subject: RE: GSAS problems in WinNT
Oops. I didn't realise I needed the visual basic runtime library. Problem
solved.
Jens
-Original Message-
From: [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED]]
Sent: 19. april 2001 11:40
To: [EMAIL PROTECTED]
Subject
Oops. I didn't realise I needed the visual basic runtime library. Problem
solved.
Jens
-Original Message-
From: [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED]]
Sent: 19. april 2001 11:40
To: [EMAIL PROTECTED]
Subject: GSAS problems in WinNT
Hi,
I have used GSAS for several years, but now I
On Thu, 19 Apr 2001, N. Dragoe wrote:
> Hi,
>
> In clay minerals sometimes you have some interstratification,
>this is a problem because I am not aware of any Rietveld program to model
>this (I hope I am wrong..).
BGMN has no "built-in" clay mineral features. But using its structure
interprete
Ana, in Gsas you can choose two types of correction methods:
March-Dollase and Spherical Harmonics ones.
They are based on different physical description of the texture in the
powder, so before clicking blindy gsas keys, read the papers on the
physical approximation of each model:
March-Dollase m
Dear Mrs. Becerro,
the Rietveld-technique implies Bragg reflections. With clays you have a much more
complicated interference function and you should not use current day Rietveld
programs dealing with clays. It is not just the peak shape but also the peak positions
that are affected by disorde
Hi,
In clay minerals sometimes you have some interstratification, this is a problem
because I am not aware of any Rietveld program to model this (I hope I am wrong..).
The effect is well described by Bish and Post in a book published in the '90s. I can
dig up the reference if you need it,
Re
Dear Mattia,
I did leave out PC-GSAS.EXE because it didn't work in WinNT/2000. I've
since fixed that and will make it available hopefully today.
Bob Von Dreele
At 06:01 PM 4/6/01 +0200, you wrote:
>Bob, I know that it is probably a stupid question:
>I got via ftp your last gsas version after I ha
Bob, I know that it is probably a stupid question:
I got via ftp your last gsas version after I have read rietveld mailing
list.
I thougth that it should have been better to remove entirely the old
one. So, I proceed to install the new one, but I could not find the main
executable file: pc-gsas.
I
Hi,
Yes. Up to 9 phases and uses the Rietveld method.
Bob Von Dreele
At 01:33 PM 4/5/01 -02-30, you wrote:
>Can GSAS perform quantitative phase analysis?
>
>Anthony Manerbino
>B.Sc. Metallurgical and Material Science Engineering
>Research Engineer, Advanced Materials
>Guigné International Ltd.
>68
WIDPLT will not properly handle the type 4 profile function. Marc's
suggestion is good, but it works only for a limited set of reflections,
but not the general case. Furthermore, LY is for Cauchy (Lorentz)
broadening, this is true with the Sxx terms only when eta=1. With eta=0
this broadening is G
Dear Marc Hostettler,
Thank you for help.
I should calculate FWHMxxx in the widplt (U,V,W,P,LX,LY) with Sxxx replace the LY. I
will give it a try.
Sean X. Ouyang
Marc Hostettler wrote:
> On Thu, 22 Mar 2001, Xiang Ouyang wrote:
>
> > Hello Colleagues,
> > In GSAS CW profile #4, there are param
On Thu, 22 Mar 2001, Xiang Ouyang wrote:
> Hello Colleagues,
> In GSAS CW profile #4, there are parameter U, V, W, P and LX, but no LY. how
> should the FWHM be calculated?
> I used Widplt (in Brian Toby's EXPGUI) to plot the FWHM of a pattern fit with
> profile #4 and the FWHM descent with
Matt,
You found a typo in the manual. The equations for u & v need a "sigma^2" in
the first term in the numerator. The form should match the equations for r
& s just above. The code inside GSAS has it right.
Thanks - at least I know people are watching.
Bob Von Dreele
At 10:50 AM 1/17/01 +,
Alex,
There's something below which might help you. You'd need to set up a
refinement with a .exp file and a .raw file with the same root name (eg
fit.raw and fit.exp). The batch file then takes two arguments, the data
file name (eg run1.raw) and the root of name of the .exp file (eg. fit for
fit
> 1. Are the phase fractions in the GSAS output expressed as weight or molar
> fractions?
They are given as the ratios of the number of unit cells, but in the LST
file als the fraction by weight is given.
> 2. I have to introduce a constraint on the phase fractions:
> f(phase1)+f(phase2)=1. I h
--- Kaye Savage wrote:
Has anyone successfully run GSAS using virtual PC (on Macintosh)?
--- end of quote ---
I have been running GSAS on my PowerBook G3 under Virtual PC (Windows 95) with no
problems. As my working knowledge of PC's is fairly limited, and I have not had any
problems on my ma
Kaye (and others)
Did you get memory access violation errors when you tried to run expedt?
The same thing happened to me when I tried GSAS on the virtual PC. It runs
fine on a regular PC.
- Kurt Leinenweber
At 09:17 AM 3/21/00 -0800, you wrote:
>Has anyone successfully run GS
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