lto:[EMAIL PROTECTED]>
List-Owner: <mailto:[EMAIL PROTECTED]>
Luca,
Not true. Polarization from incident beam monochromator is
same correction & same formulas as for diffracted beam
monochromator. Problem is symmetric wrt Azaroff's
equations.
Bob Von Dreele
On Wed, 16 Oct 2002 15:25
Hi everyone,
I've placed new Windows & Linux GSAS distribution kits on the ftp server.
There are some substantial changes in the installation and operation for
this version. It is important to look at the "readme" file (yes, even you
old hands). See below for details.
Bob Vo
full featured install wizard for GSAS and this is one
of the steps.
Please let me know of any difficulties, but it is important to read the
readme file.
Thanks,
Bob Von Dreele
Dear Howard & (All),
As you aren't the first to complain about this - I'll have to fix the gsaskit.
Bob Von Dreele
At 12:55 PM 6/1/01 +0100, you wrote:
>Hello,
>I may be doing something silly here. But, I downloaded the latest version
>of GSAS, all appears to be well
ery:
1. Empty files (expedt, genles, etc.) are created in Windows under certain
conditions.
Those of you who are using Win2000 please look at the "readme" file as
there is an easier
way to set the correct "environment variables" GSAS needs to run correctly.
No more
editing the "autoexec.bat" file.
Please let me know of any problems.
Bob Von Dreele
ppropriate values must be changed to reflect the rotation of the sample.
See p141-144 of the GSAS Manual for a full description of the coordinate
systems and Eulerian rotation angles used for spherical harmonics texture.
Bob Von Dreele
At 07:30 PM 5/30/01 -0800, you wrote:
>Dear All,
>
>Could
Larry,
I knew about this but was hoping that there was a way within Windows to
keep the window open.
Bob
At 06:53 PM 4/14/01 -0700, you wrote:
>Bob,
>
>At 08:06 AM 4/12/01 -0600, you wrote:
>
>>>2) is it correct that using PC-GSAS the windows automatically close after
>>>the program finish? From
-beta has been removed.
Bob Von Dreele
s automatically close after
>the program finish? From my point of view it should better to have the
>possibility to read the refinement results
Yes, but I like the windows to stay open too. I havn't found out how tho.
Any suggestions are welcome.
Bob
>all the best
>Davide
>
&
Hi Armel,
Ah well. I did have that as a plan a long time ago. Well I do the
"official" version.
Bob
At 08:41 PM 4/11/01 +0200, you wrote:
>Hello Bob,
>
> >Attached is the new Linux version (with fixes).
>
>Ooops.
>
>Now that the GSAS Fortran source is in the mailboxes
>of > 300 subscribers of the
Hi Everyone,
Here is an excerpt from the GSASNEWS.TXT with recent stuff. Please give the
new
stuff a try and let me know particularly about bugs & "features"
Bob Von Dreele
GSAS News...
April 11, 2001
Now things are better: New versions of both Windows and Linux-beta GSAS
ha
Brian,
Attached is the new Linux version (with fixes). This has the new VERSION
version and a fix to the texture stuff. Apparently the g77 version of atan2
doesn't know what to do with atan2(0,0). Use this one for the SGI.
Bob
gsassource.tar.gz
tions for setting this up.
Bob Von Dreele
At 07:59 AM 4/10/01 -0700, you wrote:
>Anthony,
>
>As far as I know, Windows only allows one unique program to automatically
>open files with a particular extension. :-{
>
> Kurt L
>
>-Original Message-
s. This Linux version was compiled on RedHat
7.0 and linked to the downward compatible libraries so it should run in
RedHat 6.2 or better (& equivalent).
Bob Von Dreele
Dear Radovan,
At 05:08 PM 4/9/01 +0200, you wrote:
>Bob Von Dreele wrote:
>
> >The only exception to this is profile measurements taken on a film
> or >image plate where one observation may "bleed over" onto
> neighboring >ones. Only in that case are the prof
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
film or image plate
where one observation may "bleed over" onto neighboring ones. Only in that
case are the profile points correlated with each other in a statistical sense.
Bob Von Dreele
fractometers at 3rd generation synchrotron sources (ESRF, APS, etc.).
Its need became abundantly clear after a recent protein experiment at APS.
Please give it a try and let me know especially if you find more bugs. It
is a complete compile with a new compiler. This usually flushes out bugs.
Bob Von Dreele
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
Dear Jon,
The Windows version of GSAS shares the rounding behavior of the Linux
version and is different from the old DOS version. All of GSAS is single
precision so silicon fetishes are limited to about 6 places.
Bob
At 04:54 PM 3/29/01 +0200, you wrote:
>Bob,
>
>Ask and it shall appear! I'm ve
s.
>Redhat 7.0 is probably not a good choice. I have to run but I'll try to
>give you a call tomorrow.
>
>Brian
>
>Bob Von Dreele wrote:
> >
> > Hi everyone,
> > I have made a new "flavor" of GSAS for MS Windows. You'll find it in the
it fails badly on
WinNT/2000. The QBASIC routine gsas.bas & gsas.bat work fine. Don't tell
Bill G. but I included a old copy of qbasic.
6) Pay special attention to the README as the installation instructions are
slightly different from the DOS version of GSAS.
Have fun with it and let me know of any bugs that show up.
Bob Von Dreele
://ftp.lanl.gov/public/gsas.
Bob Von Dreele
her.
I'm working on preparing a new SGI version as well.
Bob Von Dreele
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 10:5
one at a synchrotron; fix one wavelength (the lab CuKa one is
best for this) and then refine all the other wavelengths and the lattice
parameters together.
Bob Von Dreele
At 09:31 AM 11/30/00 +, you wrote:
>Dear Rietvelders,
>
>I have a question concerning joint XRD and ND refinements
Dear Lachlan,
I'll have a look at you tutorial. The macro stuff in GSAS has been
extremely valuable for the protein work. Setting up one is easy & takes
about 1/2 hr from scratch (macros & starting model ina PDB file). You may
have noticed the extensive set of amino acid based macros now distri
Jim,
Congrats! (finally)
Bob
At 11:30 AM 9/27/00 -0400, you wrote:
>Hi all,
>
>This is to indicate that NIST SRMs 640c, silicon powder, and 660a,
>lanthanum hexaboride powder, are available from the NIST SRM Program sales
>office. These SRMs are certified with respect to lattice parameter at th
makes construction of constraints
between the scales more difficult than having the scales tied to the number
of unit cells.
Bob Von Dreele
-748 (2000).
Please let me know of any errors or omissions as I plan to fix any that are
found and reissue the manual as needed.
Bob Von Dreele
gave
"divide by zero" errors due to this problem. This has now been fixed by
flagging such points as "excluded".
A new GSAS Manual is in the works and should be released soon.
Bob Von Dreele
Dear Brian,
I can only suggest trying to find a better graphics driver for your
machine. My experience is that the WinNt drivers are not up to the same
standard as the Win98 ones. Pressure from the gamers, I suppose.
Bob Von Dreele
At 02:33 AM 8/8/00 -0700, you wrote:
>I have recen
ars" of sample on a glass slide or samples that
are too small for complete beam coverage at low angles. GSAS doesn't have
anything to deal with these elementary experimental errors.
Bob Von Dreele
At 11:44 AM 7/11/00 +0100, you wrote:
>On Mon, 10 Jul 2000, Brian H. Toby wrote:
&g
sum(shift/esd)**2. In least squares controls
editing there
is now the "V" option for changing this limit.
2. The presentation of the axes for POWPLOT, etc. has been improved.
All the best,
Bob Von Dreele
Roger (and others),
The values of FCTSQ listed by REFLIST are "pure" crystallographic structure
factors based on the model. To get them for the starting model for the
least squares do zero cycles.
Bob Von Dreele
At 04:19 PM 6/22/00 -02-30, you wrote:
>Hi,
>
>Does anyone k
000E-03 -0.161000E-01 0.401000E+00 0.00E+00
A copy of this file is in the gsas distribution material as
\gsas\example\inst_x17.prm.
One should change the value on the "ICONS" record to what ever 2theta value
the detector was positioned at for your experiment.
Bob Von Dreele
At
body TLS calculations as well.
Bob Von Dreele
o change all the printed font to Times New Roman Bold; this gives a very
spiffy plot. Explore this file and you'll find other easily changed items
that will improve its appearance.
Bob Von Dreele
ck it out and fix it if needed.
Bob Von Dreele
At 09:53 PM 6/4/00 +0200, you wrote:
>Dear all,
>in GSAS, L-S control editing option menu appears as follows
>Enter L-S control editing option (,A,B,C,D,E,J,L,P,X) >
>
>By entering "V" (which is not in the list) a new conver
the original changes for this).
Enjoy,
Bob Von Dreele
Dear All,
We are all OK & our house is OK even though fire burned in the canyon just
behind us. Fire fighters were there keeping it away. Thanks for thinking of us.
Bob Von Dreele
P.S. There will be a new distribution of GSAS for both MS-DOS/Windows and
Linux in a day or two. Major changes
Dear Mohan,
Look at the iparm file INST_X3A.PRM in \gsas\examples. That is a typical
synchrotron iparm file. Important points are that IRAD=0 (non standard
radiation), LAM2=0 (no Ka2) and POLA=0.95 (typical polarization for
synchrotron radiation). KRATIO is ignored if LAM2=0.
Bob Von Dreele
At
Hi all,
I can add to the list as GSAS for Linux (Redhat 6.1) has just been
released. It's identical in operation to the MS-DOS/Windows version except
that it is more tolerant of raw data files and exp files not in the
"standard" direct access format (thx to Brian Toby).
Bob Von
Jon,
What you have here may be the classic "rocks and dust" problem. Doing it as
two phases might therefore be appropriate. It's a little painful as you
will need to put in a lot of constraints to tie the two phases together.
This will still work OK with your combined data refi
Brian,
Both tcldump and exptool are in the distributions. I haven't done the open
stuff we've worried over.
Bob
At 08:03 PM 3/4/00 -0500, you wrote:
>Bob,
>
>Hurray!
>
>Are you including tcldump & exptool in your distributions? If not, could
>you at least compile them as you do each platform?
>
>
may wish to upgrade as appropriate.
As usual please let me know of bugs & features that you may find when using
GSAS.
Thanks,
Bob Von Dreele
using capillary geometry (synchrotron - which you
apparently are) then enter muR/lam for the GSAS absorption coefficient.
Don't refine it though; it 100% correlates with Uiso.
Bob Von Dreele
At 08:16 PM 2/17/00 -0500, you wrote:
> Should I concern myself about X-ray absorption in Rietveld re
al Laboratory
>9700 South Cass Ave.
>Argonne, IL, 60439
>Phone: (630) 252 5541
>Fax: (630) 252
>Email: [EMAIL PROTECTED]
>
>> From: [EMAIL PROTECTED] (Bob Von Dreele)
>> Reply-To: RIETVELD_L Distribution List <[EMAIL PROTECTED]>
>> Date: Fri, 04 Feb 2000 08:47:4
Dear Jon,
>PS: Can anyone tell me if sigma_abs goes as 1/v for Gd?
No. It's a lot different from that. You might be interested to know that
I'm working on getting b' & b" for such isotopes & elements into GSAS.
Bob Von Dreele
ngth dependence. Omission of
the absorption in a Rietveld refinement will lead (usually) to poor atomic
thermal motion parameters.
Bob Von Dreele
At 05:36 PM 2/3/00 -0600, you wrote:
>Dear All,
>
>I am currently trying to study a sample of Ba2In2O5 (pellet form diameter =
>0.9 cm. Density = 6.0
hieved then the observed diffraction
intensities will bear little relation to what should be observed
(particularly at low angles). The sample thickness for typical samples
(metal oxides, say) is infinite at 20 or so microns so the problem isn't
the thickness but is ensuring the coverage.
Bob V
C to unix one only need to transfer the files
(e-mail of ftp) and then use the GSAS utility convstod to make them direct
access.
I hope that helps,
Bob Von Dreele
At 09:28 AM 11/8/99 -03-30, you wrote:
>hello,
>
>Does anyone know if it is possible to use the same *.EXP file on dos &
&
lications that they excel in, some which are "even" and some
they are particularly poor in. Quoting one number for "resolution" is
particularly invidious because it's like comparing apples & oranges (yeah,
I know they are both fruit that grows on trees but viva la difference).
Bob Von Dreele
Hi,
My mistake. The new beta gsaskit for PC is at
ftp://ftp.lanl.gov/public/gsas/ms-dos/beta.
Bob Von Dreele
Hi,
I have placed a new "beta" version of the PC version of GSAS on
ftp://ftp.lanl.gov/public/gsas/msdos/beta. For details look at GSASNEWS.TXT
in the gsas home directory of this ftp site.
Bob Von Dreele
ster than the old one; you should be able to do downloads from
web browsers, etc.
Please let me know of any problems with the new site.
Bob Von Dreele
on the Rietveld e-mail server when this is complete.
Bob Von Dreele
At 02:22 PM 3/17/99 +, you wrote:
>Dear Dr Von Dreele,
>
>I would like to install GSAS on my PC running Windows 95. I would be
>grateful if you could point me to the appropriate ftp site. The lanl
>wabsite seems t
EXPEDT, so don't use it to
discover how many atoms to read. If you expect to read the same type of
non-GSAS atom file many times you might want to make a GSAS macro file for
the setup part of this operation. Type an '@' anywhere in GSAS for an
explanation.
Bob Von Dreele
At 12:08 PM
Dear Julia,
On a "real" PC one has to modify the autoexec.bat file to define GSAS &
some other things. You'll probably have to do the same thing someplace for
the "soft PC".
Bob
At 03:54 PM 1/27/99 -0500, you wrote:
>Hi All,
>
>I have a colleague here at NIST who is using GSAS on Soft Windows 95 f
vel differences
between Borland Pascal (Windows FPRIME) and FORTRAN (DOS FPRIME). You can
find FPRIME.ZIP in the subdirectory DOS on the anonymous ftp site
mist.lansce.lanl.gov. Just place the zip file in a new directory, unzip it
and then give it a try.
Bob Von Dreele
e FWHM for the Gaussian &
Lorentzian components to be the same as does the function you are using.
Bob Von Dreele
Hi,
For those who might be interested. Contact Allen about this as I'll
probably not be supporting a MacGSAS.
Bob Von Dreele
>Return-Path: <[EMAIL PROTECTED]>
>Errors-To: <[EMAIL PROTECTED]>
>Date: Wed, 18 Nov 1998 15:49:01 -0700
>From: Allen Larson <[EMAIL PROTEC
raints. They will
sum to some nonunitary value but the wt. fractions will be properly
normalized by GENLES. For multiple histograms this same strategy still
works. Fix the histogram scale and refine all the phase fractions
independently.
Bob Von Dreele
At 11:04 AM 10/15/98 +0800, you wrote:
>Hi,
> I found a file named INST_XRY.PRM in \gsas\example. This file contains
the following lines.
>
>
>123456789012345678901234567890123456789012345678901234567890
>INS BANK 1
>INS DTYPE STND
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