i tryed to install gsas on windows 7 and 8. I followd option 1 in the
installation instructions
files work on old xp installation.
It did not report any errors in the installation.
Can you seewhat I did wrong?
when I ran test data they both failed in the same way during powpref
C:\gsas\jchtest>REM a batch file to a DOS command and pause
C:\gsas\jchtest>if "C:\gsas" == "" set gsas=c:\gsas
C:\gsas\jchtest>set PGPLOT_FONT=C:\gsas\pgl\grfont.dat
C:\gsas\jchtest>set SYMOP=C:\gsas\data\symop.dat
C:\gsas\jchtest>C:\gsas\exe\powpref.exe CEO2REF
Histogram no. 1 Bank no. 1 Lambda1,lambda2 = 0.13700 0.00000
Title: I:\07-2010-BNL-Chemistry\BarrioJul10_APS\CeO2_calibration\Ce
Histogram is not ready to be used in least-squares
Histogram is the VICTIM of an aborted POWPREF run
Header on file:
I:\07-2010-BNL-Chemistry\BarrioJul10_APS\CeO2_calibration\CeO2_511_d26-00000.ti
f
________________________________________
From: gsas-ii-boun...@aps.anl.gov [gsas-ii-boun...@aps.anl.gov] on behalf of
gsas-ii-requ...@aps.anl.gov [gsas-ii-requ...@aps.anl.gov]
Sent: Monday, October 21, 2013 10:52 AM
To: gsas-ii@mailman.aps.anl.gov
Subject: GSAS-II Digest, Vol 18, Issue 1
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Today's Topics:
1. About PDF in GSAS2 (Shoaib Muhammad)
2. Re: About PDF in GSAS2 (Suchomel, Matthew R.)
3. Problems with analytic derivatives (Leonid Solovyov)
4. About PDF in GSAS2 (Toby, Brian H.)
----------------------------------------------------------------------
Message: 1
Date: Mon, 21 Oct 2013 12:00:19 +0900
From: Shoaib Muhammad <mshoai...@gmail.com>
To: gsas-ii@mailman.aps.anl.gov
Subject: [GSAS-II] About PDF in GSAS2
Message-ID: <526498c3.4060...@gmail.com>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Hi,
I am a beginner in crystallography and GSAS2. I can see the "Pair
Distribution Function" in GSAS2 but can't successfully work with it. I
have checked the tutorial provided on the following page:
https://subversion.xor.aps.anl.gov/trac/pyGSAS/wiki
I will be very thank if any body could point me towards any other
tutorial or short guide which could help in using this feature because
not many software are available for pair distribution function
evaluation at the moment.
What I have tried is imported HRPD data, done refinement and then
selected "make new PDF's" from main menu "Calculate" option and select
the desired powder data. Entry of PDF xxx Bank1 appears in tree menu.
In "PDF Controls" I select "Compute PDF" but I get straight line in
G(R), F(Q) and S(Q). Is it possible to use the background calculated
during refinement if I dont have separate background file and what file
I have to select in container file?
Is is possible to get PDF from high quality HRPD data recorded at
wavelength 1.54?
Thanks,
Shoaib
------------------------------
Message: 2
Date: Mon, 21 Oct 2013 03:40:48 +0000
From: "Suchomel, Matthew R." <sucho...@aps.anl.gov>
To: "gsas-ii@mailman.aps.anl.gov" <gsas-ii@mailman.aps.anl.gov>,
"Shoaib Muhammad" <mshoai...@gmail.com>
Subject: Re: [GSAS-II] About PDF in GSAS2
Message-ID: <4bf4872c-4224-49da-9cde-a9c3fcabc...@anl.gov>
Content-Type: text/plain; charset="us-ascii"
Shoaib,
Unfortunately, it appears that no tutorial for the PDF features in GSAS-II
exists yet. This was added recently to GSAS-II and as such is not completely
documented yet.
In the meantime you might consider one of several other free packages available
- including PDFgetX3.
https://www.google.com/search?q=PDFgetX3
There several tutorials and example data sets you can work through. In the
course of those exercises you will see why it is very difficult to perform
meaningful PDF analysis with data collected on Cu Ka wavelength data.
cheers
Matthew
******************************
Matthew Suchomel, Ph.D.
Lead Scientist for Beamline 11-BM
Advanced Photon Source
Argonne National Laboratory
9700 S. Cass Ave, Bldg. 433-D003
Argonne, IL 60439
phone: 630-252-3524
On Oct 20, 2013, at 22:00 , Shoaib Muhammad
<mshoai...@gmail.com<mailto:mshoai...@gmail.com>>
wrote:
Hi,
I am a beginner in crystallography and GSAS2. I can see the "Pair Distribution
Function" in GSAS2 but can't successfully work with it. I have checked the
tutorial provided on the following page:
https://subversion.xor.aps.anl.gov/trac/pyGSAS/wiki
I will be very thank if any body could point me towards any other tutorial or
short guide which could help in using this feature because not many software
are available for pair distribution function evaluation at the moment.
What I have tried is imported HRPD data, done refinement and then selected
"make new PDF's" from main menu "Calculate" option and select the desired
powder data. Entry of PDF xxx Bank1 appears in tree menu.
In "PDF Controls" I select "Compute PDF" but I get straight line in G(R), F(Q)
and S(Q). Is it possible to use the background calculated during refinement if
I dont have separate background file and what file I have to select in
container file?
Is is possible to get PDF from high quality HRPD data recorded at wavelength
1.54?
Thanks,
Shoaib
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GSAS-II@mailman.aps.anl.gov
https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii
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Message: 3
Date: Mon, 21 Oct 2013 05:24:25 -0700 (PDT)
From: Leonid Solovyov <l_solov...@yahoo.com>
To: "gsas-ii@mailman.aps.anl.gov" <gsas-ii@mailman.aps.anl.gov>
Subject: [GSAS-II] Problems with analytic derivatives
Message-ID:
<1382358265.66198.yahoomail...@web164502.mail.gq1.yahoo.com>
Content-Type: text/plain; charset="us-ascii"
Dear colleagues,
Today I installed GSAS II on WinXP and found it impossible to refine structures
with analytic derivatives (Hessian or Jacobian). Only numeric derivatives work,
but for this option one can't control the number of cycles. For different
variants of structures and parameters the situation is the same.
I'd appreciate any hints or suggestions.
Best regards,
Leonid
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Message: 4
Date: Mon, 21 Oct 2013 14:52:16 +0000
From: "Toby, Brian H." <t...@anl.gov>
To: "gsas-ii@mailman.aps.anl.gov" <gsas-ii@mailman.aps.anl.gov>
Subject: [GSAS-II] About PDF in GSAS2
Message-ID: <76ad8a38-e74b-4a5f-bb89-c7422e065...@anl.gov>
Content-Type: text/plain; charset="us-ascii"
I am forwarding this to get Bob's reply into the archives.
I'd like to also add that the PDF routine in GSAS-II needs some more
validation. It simplifies all the semi-rigorous corrections usually applied for
x-ray PDFs into a single ad hoc correction value that can be varied with a
slider to find the optimal. We would be interested in feedback on how this
performs.
Begin forwarded message:
Shoaib,
Although Brian's remark is true - a PDF with CuKa radiations is quite poor -
one can generate it quite simply in GSAS-II. The steps are:
1) Select 'Make new PDFs' from the main Calculate menu - this will make a new
entry 'PDF' in the data tree.
2) Under 'PDF' select 'PDF Controls' and Add element for each element in your
sample
3) For each element change the number to match the composition (could be # per
cell) - a PDF will be computed automatically
4) Adjust the formula volume as needed and set other parameters as needed -
each time the PDF will be updated.
5) Look at G(r) & F(Q); G(r) should have minimal features at G(0) & F(Q) should
taper smoothly to zero at large Q adjust slider to best fit.
GSAS-II has no PDF modeling tools & the PDF generator is still under
development, thus no tutorial for it.
Best,
Bob Von Dreele
********************************************************************
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/B4192 work cell: 630-327-8426
Argonne National Laboratory
Argonne, IL 60439-4856 e-mail: brian dot toby at anl dot gov
********************************************************************
"We will restore science to its rightful place, and wield technology's
wonders... We will harness the sun and the winds and the soil to fuel our cars
and run our factories... All this we can do. All this we will do."
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