[Ifeffit] Fwd: Re: r-factor

2006-06-23 Thread Bruce Ravel
was mistaken. I'll make an entry in my to do list to look into that. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne

[Ifeffit] Re: phase shift

2006-07-17 Thread Bruce Ravel
for the scatterer you are interested in and use the fourth column of that file. HTH, B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room

Re: [Ifeffit] status of ifeffit on Intel-based Mac's

2006-07-18 Thread Bruce Ravel
community. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033

Re: [Ifeffit] Other programs than FEFF - GNXAS and MXAN

2006-07-29 Thread Bruce Ravel
that FEFF8.1 was for XANES, not EXAFS. What was that about? Ummm a high degree of confusion on the part of the referee perhaps? B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT

Re: [Ifeffit] Problem loading application on Mac OSX 10.4.7

2006-08-22 Thread Bruce Ravel
of the Mac -- all I know is what others have written on the Ifeffit wiki. HTH, B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007

Re: [Ifeffit] Short questions

2006-09-13 Thread Bruce Ravel
detail. HTH, B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630

Re: [Ifeffit] Athena bug and a question

2006-10-18 Thread Bruce Ravel
AA^-1 and making the k-weight for background removal equal to 2. And, of course, what Shelly said about using a standard is an excellent idea. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165

Re: [Ifeffit] compiling horae-062a on AMD64

2006-10-31 Thread Bruce Ravel
/ifeffit/2006-September/002623.html Let me know if that does not solve the problem. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room

[Ifeffit] new release of the horae source code

2006-11-27 Thread Bruce Ravel
it is available. I wanted to get the source tarball out the door for the benefit of Jeff and the other elves working on the MacTel package. When they smooth out the rough patches in the MacTel distribution, I'd like them to be using the latest codes. Enjoy! B -- Bruce Ravel

Re: [Ifeffit] new horae Debian packages

2006-11-28 Thread Bruce Ravel
as of yet since I don't know any Ubuntu developers yet. Hey Carlo, I have been playing around with kubuntu on a couple of my computers. I was, in fact, going to ask you the next time I saw you if the debian packages would install under ubuntu. B -- Bruce Ravel

Re: [Ifeffit] Re: horae 062 on Mac OS X

2006-11-28 Thread Bruce Ravel
-- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL

[Ifeffit] Re: question on Athena data import

2006-11-30 Thread Bruce Ravel
on this page: http://cars9.uchicago.edu/iffwiki/FAQ/HoraeQuestions are probably directly relevant to your problem. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon

Re: [Ifeffit] Re: question on Athena data import

2006-12-01 Thread Bruce Ravel
for the various flavors of macs can include the fix in their next versions of their packages. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room

Re: [Ifeffit] Re: question on Athena data import

2006-12-07 Thread Bruce Ravel
maybe you want to give it a try on Linux/Mac first. Gerrit, Please take a look at the User Contributions part of this wiki page http://cars9.uchicago.edu/iffwiki/HoraeSoftware I'd like to make sure I haven't misrepresented you in any way ;-) B -- Bruce Ravel

Re: [Ifeffit] Athena problem

2006-12-20 Thread Bruce Ravel
with links to two excellent articles in how to communicate with software developers. If you are interested in how to best help me to understand and solve problems with my software, please read through those articles and take the authors' suggestions to heart. Regards, B -- Bruce Ravel

[Ifeffit] Fwd: Re: Independent data poins in Artemis

2007-01-04 Thread Bruce Ravel
Whoops! I just sent this to Han earlier and meant to send it to the whole list. Silly me! B -- Forwarded Message from Bruce Ravel Bruce Ravel [EMAIL PROTECTED] -- Subject: Re: Independent data poins in Artemis Date: Thursday 04 January 2007 14:50 From: Bruce Ravel [EMAIL

Re: [Ifeffit] Generating Atom lists using Artemis

2007-01-06 Thread Bruce Ravel
is to interact with Feff, it interprets the 5 digit thing quite strictly. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne

Re: [Ifeffit] linear combination using program code of athena

2007-01-08 Thread Bruce Ravel
= npts(l___cf.energy) set l___cf.data = splint(l___cf.eee,  rh.flat, l___cf.energy) B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433

[Ifeffit] Re: opening SSRL data with Athena

2007-01-14 Thread Bruce Ravel
worked at SSRL since my grad school days, I don't really know how to do so. Your beamline scientist should be able to help you with that. Perhaps someone on the list will know the details. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental

Re: [Ifeffit] Projekt with the flatten-problem

2007-01-14 Thread Bruce Ravel
opened your project file this morning. There is certainly some kind of bug in Athena. I'll look into this situation and post something to the list soon. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E

Re: [Ifeffit] ERROR in getting feff8 input file for YB CO from Web atoms

2007-02-07 Thread Bruce Ravel
, That is an AMAZING piece of detective work. I am floored that you figured out something so weird and specific. Great job! I will try to find some time this week to figure out the underlying cause of the problem and update webatoms. B -- Bruce Ravel

Re: [Ifeffit] (no subject)

2007-02-15 Thread Bruce Ravel
changed somewhat since then. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice

Re: [Ifeffit] E0 for bulk crystals and nanoparticles

2007-02-22 Thread Bruce Ravel
and defensible regardless of how you decide to cast the problem. Reasonable and defensible applied to all the parameters, not just e0. Hope that helps, B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E

Re: [Ifeffit] why ss_2 is negative?

2007-02-23 Thread Bruce Ravel
? 2. Is 2.59 Angstrom a reasonable value for an equatorial oxygen ligand in a uranyl moiety? It would seem that your fit has quite a few problems beyond the sigma^2 value. I question whether your parameterization of these three paths is physically defensible. B -- Bruce Ravel

[Ifeffit] Fwd: Re: why ss_2 is negative?

2007-02-24 Thread Bruce Ravel
their own data with Artemis. 4. The Ifeffit web site, my home page, and especialy http://xafs.org are all filled with useful information for the XAS novice. If you haven't already looked through the resources on those sites, you really should budget some time to do so. HTH, B -- Bruce

Re: [Ifeffit] Ubuntu binary package problem

2007-02-24 Thread Bruce Ravel
should get things working on you low mem machine. But be aware that you will run into memory limitations very quickly in Athena and Artemis. For instance, with the parameters suggested above, Athena could run out of memory with as few as 20 or 30 groups in the group list. HTH, B -- Bruce Ravel

Re: [Ifeffit] EXAFS analysis with FEFF

2007-02-27 Thread Bruce Ravel
5.79450 -4.30717-3.84760-0.710294 C43 5.81895 -2.66211-4.25879-2.961644 C37 5.83056 -3.21187 1.06944-4.834734 C25 5.90207 -5.89830-0.63676-0.389294 C13 5.94533 END -- Bruce Ravel

Re: [Ifeffit] Ifeffit on Windows Vista

2007-03-06 Thread Bruce Ravel
-- screenshots, transcriptions of error messages, something that gives a clue as to what the problem is -- someone may be able to make a useful suggestion. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203

Re: [Ifeffit] Problems with atoms

2007-03-09 Thread Bruce Ravel
than the number. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1

Re: [Ifeffit] Path Parameter Names

2007-03-14 Thread Bruce Ravel
parameters which are not listed on the path page, are obscure and are not often used. dphase is useful to people analyzing DAFS data and the three array valued path parameters definately fall in the catagory of intended for experts. -- Bruce Ravel

Re: [Ifeffit] viewing individual Fourier components with Athena

2007-03-20 Thread Bruce Ravel
the filtered specutm a path contribution. HTH, B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory

Re: [Ifeffit] Some more questions

2007-03-22 Thread Bruce Ravel
to know is to try both and see. Hopefully, Athena does a good job of allowing you to try looking at your data in several different ways quickly and efficiently. HTH, B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group

[Ifeffit] the ifeffit wiki

2007-03-26 Thread Bruce Ravel
a private email and I will do so. In any event, please do not be mad at those of us who administer the wiki. We really intend the ifeffit wiki to be a place where you can bring your children to learn about XAS ;-) B -- Bruce Ravel -- [EMAIL PROTECTED

Re: [Ifeffit] Fitting EXAFS with out any atomic coordinates?

2007-03-28 Thread Bruce Ravel
for your own work with IfeffitArtemis. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone

Re: [Ifeffit] DWF's for amorphous InP

2007-03-29 Thread Bruce Ravel
that sigma^2 for the In-P bond be the same in the amorphous material as in the crystal. Did you measure crystalline InP as well? Hope that helps, B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT

Re: [Ifeffit] Ifeffit Digest, Vol 49, Issue 20

2007-03-29 Thread Bruce Ravel
-- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL

Re: [Ifeffit] max number of restraints

2007-04-14 Thread Bruce Ravel
in quadrature as *the* restraint, not as an argument of the penalty function. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007

Re: [Ifeffit] Plotting problem

2007-05-23 Thread Bruce Ravel
bugging you, make a suggestion for how you think Athena should work and I'll consider implementing it. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source

Re: [Ifeffit] Plotting problem

2007-05-23 Thread Bruce Ravel
. The change group label seems to only work for a single group. Similarly, how to change titles of both Y and X axes within Athena ? Thanks. Clement Edmonton, AB -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group

Re: [Ifeffit] Using FEFF8 with Artemis

2007-05-24 Thread Bruce Ravel
the next release. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail

Re: [Ifeffit] Using FEFF8 with Artemis

2007-05-25 Thread Bruce Ravel
/misc/software.html (may not have a GUI -- it's not clear from the web page) http://www.download.com/Unix2DOS/3000-2381_4-10488165.html http://ccrma-www.stanford.edu/~craig/utility/flip/ The last one is probably the one I'd choose, but it may not have a gui. Still... HTH, B -- Bruce

[Ifeffit] the brand new Athena User's Guide

2007-05-29 Thread Bruce Ravel
will work on the next release of the codes. I have a long list of bugs fixes and improvements that I hope to roll out for all platforms before the APS XAFS summer school in July. Regards, B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental

Re: [Ifeffit] Using windows apj files on linux

2007-05-29 Thread Bruce Ravel
summary is generated on the fly from the raw file.) I think that the best work-around would be to rerun the fit when you open the project on your linux machine. Kind of lame ... I know. This is on my list of bugs for the next release, which I will be working on soon. B -- Bruce Ravel

Re: [Ifeffit] Ifeffit Digest, Vol 51, Issue 26

2007-05-30 Thread Bruce Ravel
button when you first open the project on a unix machine. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007 Argonne National

Re: [Ifeffit] programming error in Hephaestus??

2007-06-01 Thread Bruce Ravel
interface without adding much value to its intended user. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National

[Ifeffit] Windows on Vista

2007-06-01 Thread Bruce Ravel
://millenia.cars.aps.anl.gov/pipermail/ifeffit/2007-March/thread.html One of the first threads should answer your question. Mark Jensen's posts are the most useful ones. If you still have trouble, ask again. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental

Re: [Ifeffit] bond distance resolution and correlation of parameters in MS analyses?

2007-06-06 Thread Bruce Ravel
becomes invalid when you change the details of the fitting model is just silly. B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007

Re: [Ifeffit] bond distance resolution and correlation of parameters in MS analyses?

2007-06-06 Thread Bruce Ravel
-- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL

[Ifeffit] Fwd: average first shell position and width

2007-06-28 Thread Bruce Ravel
From: Moneeb Shatnawi [EMAIL PROTECTED] To: Bruce Ravel [EMAIL PROTECTED] Dear Dr. Ravel, Hello, I am Moneeb Shatnawi from physics department at Michigan State University, I have a PDF and XAFS data on GeSe system, and I would like to check if the PDF and XAFS results are consistent with each

[Ifeffit] Fwd: scattering amplitude by FEFF and Artemis

2007-06-28 Thread Bruce Ravel
generated for the first few coordination shells? B Feng EM group, NINT 11421 Saskatachewan Drive Edmonton, Canada T6G 2M9 -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building

Re: [Ifeffit] Fwd: average first shell position and width

2007-06-28 Thread Bruce Ravel
' quick first shell theory utility certainly provides you withj a *very* simple mided model) but a rather sophisticated model to interpret the PDF, then I suspect it will be very hard indeed to relate the parameters of the distributions in a physically meaningful way. B -- Bruce Ravel

Re: [Ifeffit] gifeffit installation issue on ubuntu feisty fawn

2007-07-02 Thread Bruce Ravel
got the libpgplot5 package installed... ... may anyone help me, please? Thanks, E. Fonda SAMBA beamline SOLEIL synchrotron -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10

Re: [Ifeffit] RE : Ifeffit Digest, Vol 53, Iss ue 1

2007-07-03 Thread Bruce Ravel
not interested in the gifeffit itself, but in the python wrapper. I will test C. Segre packages if they fix the issue. Thanks, Emiliano. Is there some feature of gifeffit that you cannot live without? B. -- Bruce Ravel -- [EMAIL PROTECTED

[Ifeffit] Athena 0.8.053, Artemis 0.8.010, Hephaestus 0.16

2007-07-21 Thread Bruce Ravel
to everyone who helped with this release. Regards, B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory

Re: [Ifeffit] k range in ARTEMIS fitting

2007-08-07 Thread Bruce Ravel
direct method of putting chi(k) data into Artemis is to read it directly from the Athena project file. That is, using the Open file dialog in Artemis, select the Athena project file and use the Athena project dialog in Artemis to select your chi(k) data. Regards, B -- Bruce Ravel

Re: [Ifeffit] Ifeffit Digest, Vol 54, Issue 5

2007-08-13 Thread Bruce Ravel
can do? Are there any messages in the console window that appears when you start Artemis? Can you cut and paste those messages into a file or send me a screenshot. Without more information as to what is going on, I am not sure how I can best advise you. B -- Bruce Ravel

Re: [Ifeffit] New version does not run under Win2000?

2007-08-15 Thread Bruce Ravel
read file name before loading on Athena program under new version running. It is useful for data managing. So, I hope for clean up this problem. Thank you. Joji Kuniya -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental

Re: [Ifeffit] The IFEFFIT 1.2.10 at Win XP SP2

2007-08-17 Thread Bruce Ravel
/ifeffit -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252

Re: [Ifeffit] Feff for 175 atoms

2007-08-20 Thread Bruce Ravel
not know for sure) that the only difference between the windows feff84_300.exe and the normal feff84.exe is the size of the nclusx parameter. HTH, B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165

Re: [Ifeffit] Feff for 175 atoms (appendix)

2007-08-20 Thread Bruce Ravel
much about such things :-/ That seems right to me. As a test, you could compare the result on linux with nclusx=300 to what you ran on windows. If they are the same then the two are equally right (or equally wrong!). B -- Bruce Ravel -- [EMAIL

Re: [Ifeffit] Can't change values in Athena and Artemis on Ubuntu(Feisty)

2007-08-30 Thread Bruce Ravel
than from the deb package? Are there any messages written to the screen when you start the programs from the command line? B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10

Re: [Ifeffit] Ifeffit Digest, Vol 54, Issue 21

2007-08-31 Thread Bruce Ravel
On Thursday 30 August 2007, Jun Lin wrote: Would you please tell me how to build deb package from source? Instructions for building and installing from source (rather than via a deb package) are here: http://cars9.uchicago.edu/~ravel/software/downloads.html B -- Bruce Ravel

Re: [Ifeffit] Linear Combination Fitting in Athena

2007-09-06 Thread Bruce Ravel
needed? (I have, of course, carefully checked the pre-edge and normalization range). Nope. The XANES LCF fitting uses the normalized spectra. That is independent of how the background is removed. Sounds like you are doing the right thing. HTH, B -- Bruce Ravel

Re: [Ifeffit] Athena merging question...

2007-09-17 Thread Bruce Ravel
!) HTH, B -- Bruce Ravel -- [EMAIL PROTECTED] Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252

Re: [Ifeffit] help: can I use ifeffit to predict chi?

2007-11-01 Thread Bruce Ravel
: http://leonardo.phys.washington.edu/feff/wiki/index.php?title=RMULTIPLIER HTH, B -- Bruce Ravel --- [EMAIL PROTECTED] National Institute of Standards and Technology Building 535A, Room M7 c/o Brookhaven National Laboratory Upton NY, 11973, USA My

Re: [Ifeffit] Linear combination fitting

2007-11-06 Thread Bruce Ravel
in the data files are of different orders of magnitude. Normalizing removes the effect of gains and other purely empirical details from the measurements. Also, Feff is calculated such that its wiggles are the same size as the wiggles in our normalized data. HTH, B -- Bruce Ravel

Re: [Ifeffit] Windows Vista

2007-11-07 Thread Bruce Ravel
-- Bruce Ravel --- [EMAIL PROTECTED] National Institute of Standards and Technology Building 535A, Room M7 c/o Brookhaven National Laboratory Upton NY, 11973, USA My homepage:http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel

Re: [Ifeffit] Self absorption questions

2007-11-07 Thread Bruce Ravel
is not possible and your choices are fluorescence with attenuation or going home. Obviously, fluo with attenuation is the better choice. ;-) HTH, B -- Bruce Ravel --- [EMAIL PROTECTED] National Institute of Standards and Technology Building 535A, Room M7 c/o

Re: [Ifeffit] Self absorption questions

2007-11-07 Thread Bruce Ravel
that Matthew sent me to http://xafs.org/Tutorials. It's the fourth link under the XAFS Tutorials and Overviews heading. B -- Bruce Ravel --- [EMAIL PROTECTED] National Institute of Standards and Technology Building 535A, Room M7 c/o Brookhaven National

Re: [Ifeffit] SA and issue with importing into Artemis

2007-11-09 Thread Bruce Ravel
running Athena (0.8.054) and Artemis (0.8.011) on a laptop (1.7 GHz Pentium M processor 2 GB RAM) with Windows XP Pro. Thanks!! -Richard -- Richard Mayes Barnes Group 450/452 Buehler Hall Department of Chemistry University of Tennessee Knoxville, TN 37996 -- Bruce Ravel

Re: [Ifeffit] (no subject)

2007-11-27 Thread Bruce Ravel
analysis considering these MS paths? Are you trying to explore the effect of bond angles on your XANES calculations? B -- Bruce Ravel --- [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Measurements Group, Beamlines X23A2, X24A, U7A

Re: [Ifeffit] Exafs distance resolution

2007-11-27 Thread Bruce Ravel
-- Bruce Ravel --- [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Measurements Group, Beamlines X23A2, X24A, U7A Building 535A, Room M7 Brookhaven National Laboratory Upton NY, 11973, USA My homepage:http://xafs.org

Re: [Ifeffit] (no subject)

2007-11-27 Thread Bruce Ravel
on barium tantalum oxinitride relevant: Physical Review B73, p. 184121 (2006). HTH, B -- Bruce Ravel --- [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Measurements Group, Beamlines X23A2, X24A, U7A Building 535A, Room M7

Re: [Ifeffit] Overlapping scattering paths

2007-12-18 Thread Bruce Ravel
generous with useful information. Regards, B -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage:http

Re: [Ifeffit] different edge step by linux and window vista

2007-12-18 Thread Bruce Ravel
with enough information to replicate the problem on my own computers, I am unlikely to be able to solve it. B -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2

Re: [Ifeffit] Path updating in Artemis

2007-12-31 Thread Bruce Ravel
of selected in this context.) Selected means highlighted in the paths list, that is, the set of selected paths is the same as the set that gets plotted. It's certainly possible that it is misbehaving. I'll look into it. B -- Bruce Ravel [EMAIL PROTECTED

Re: [Ifeffit] saving a window function in Athena/Artemis

2008-01-03 Thread Bruce Ravel
, that is) and slightly better in the afternoon. I saw email about firewall upgrade at APS last weekend. My guess is that they still are workingon the problem. -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods Group at NSLS

Re: [Ifeffit] saving a window function in Athena/Artemis

2008-01-03 Thread Bruce Ravel
On Thursday 03 January 2008 08:54:37 Bruce Ravel wrote: In Artemis, look in the Fit menu for Save data + this fit.  The final column in that file is the window function.  Apparently, the window column is not saved by any of the options in the File menu. Fixing that is now on the to do list

Re: [Ifeffit] Artemis

2008-01-07 Thread Bruce Ravel
, then you will need to show me what happens. Without providing enough information for me to reproduce the problem on my own computer, it is not reasonable to expect that I can solve a problem. HTH, B -- Bruce Ravel [EMAIL PROTECTED] National Institute

Re: [Ifeffit] Artemis

2008-01-09 Thread Bruce Ravel
of your fitting model. HTH, B -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage:http://xafs.org/BruceRavel

Re: [Ifeffit] Atoms Feff for Ferrihydrite Structure

2008-01-10 Thread Bruce Ravel
the immediate hurdle. B -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage:http://xafs.org/BruceRavel EXAFS

Re: [Ifeffit] Atoms Feff for Ferrihydrite Structure

2008-01-10 Thread Bruce Ravel
my copy of the international tables open in front of me for the last half hour. The symmetry of that space group does indeed require what you say. And it provides Andreas with a work-around. I still think that Atoms should not have failed in that situation, however. B -- Bruce Ravel

Re: [Ifeffit] Atoms Feff of cofe2o4

2008-01-23 Thread Bruce Ravel
-3012 Visit us on the web at http://www.chem.tamu.edu ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel [EMAIL PROTECTED

Re: [Ifeffit] Athena installation

2008-01-29 Thread Bruce Ravel
and install anyway. B -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage:http://xafs.org/BruceRavel EXAFS

Re: [Ifeffit] Athena installation

2008-01-29 Thread Bruce Ravel
work-around for you is to downgrade Tk to 804.027. You seem like a capable linux user, so I don't feel bad telling you to do so. ;-) Here's the direct link: http://search.cpan.org/~ni-s/Tk-804.027/. Good luck, B -- Bruce Ravel [EMAIL PROTECTED] National

Re: [Ifeffit] Background Subtraction

2008-02-07 Thread Bruce Ravel
, though, I could be pursuaded Aimee: You can find the Athena document at: http://cars9.uchicago.edu/~ravel/software/doc/Athena/html/index.html B -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods Group

Re: [Ifeffit] Query regarding inequivalent sites in the EXAFS fitting

2008-02-29 Thread Bruce Ravel
. -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage:http://xafs.org/BruceRavel EXAFS software: http://cars9

Re: [Ifeffit] Query regarding inequivalent sites in the EXAFS fitting

2008-02-29 Thread Bruce Ravel
regards Bindu Dr.Bindu R. Visiting Fellow DCMPMS Tata Institute of Fundamental Research Homi Bhabha Road Colaba Mumbai-400 005 India Mobile-919892536830 - 5, 50, 500, 5000 - Store N number of mails in your inbox. Click here. -- Bruce Ravel

Re: [Ifeffit] switching to FEFF8 in Artemis

2008-03-11 Thread Bruce Ravel
correlated with the fit results. Do you need a better feff or a better background removal? It seems like a tough question to answer generally. HTH, B -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods

Re: [Ifeffit] Brainteaser

2008-04-04 Thread Bruce Ravel
, Marcus knows what he's talking about. I was going to guess crappy data analysis software, but that's always my first answer! ;-) B -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods Group at NSLS

Re: [Ifeffit] Inability to plot in any space other than E

2008-04-14 Thread Bruce Ravel
background removal for that group in order to speed up data processing and plotting. You can enable normal data processing as Bhoopesh suggested or by using the dialog described on those two document pages. B -- Bruce Ravel [EMAIL PROTECTED] National Institute

Re: [Ifeffit] problems with automatic update of ifeffit on Windows

2008-04-18 Thread Bruce Ravel
On Friday 18 April 2008 15:11:08 Matt Newville wrote: PS:    Of course, there might be a new version out before 2032 Now, Matt... Don't go making promises we might not be able to keep! B -- Bruce Ravel [EMAIL PROTECTED] National Institute

Re: [Ifeffit] Using the amplitude reduction factor as alinearcombination fitting parameter

2008-05-01 Thread Bruce Ravel
@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel

[Ifeffit] iron L edges

2008-05-15 Thread Bruce Ravel
Hi everyone, I have just spent a fruitless half hour with google scholar trying to find a paper that publishes Fe L2,3 edge spectra (not K -- I have those!) of the FeOOH species goethite and lepidocrocite. Can anyone point me in the right direction? Thanks a million! B -- Bruce Ravel

Re: [Ifeffit] 2008 APS XAFS School

2008-05-16 Thread Bruce Ravel
by this opportunity, please let them know. Sadly, we only have funding for a single scholarship this year, so I anticipate the competition will be tight. Regards, B -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron

Re: [Ifeffit] 2008 APS XAFS School

2008-05-16 Thread Bruce Ravel
to me directly. Regards, B -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage:http://xafs.org/BruceRavel

Re: [Ifeffit] Phase transformation and space group

2008-05-29 Thread Bruce Ravel
read the papers on mixed ferrites by Scott Calvin or my paper of BaTaO2N to see how similar problems have been addressed by the so-called experts on this list. Hope that helps, B -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards

Re: [Ifeffit] Linear combination analysis

2008-06-05 Thread Bruce Ravel
-- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage:http://xafs.org/BruceRavel EXAFS software: http://cars9

Re: [Ifeffit] Titanium Oxide reference spectra

2008-06-10 Thread Bruce Ravel
On Tuesday 10 June 2008 10:31:06 Carlo Segre wrote: Hi All: I am in need of various Ti-O reference spectra. Does anyone have any such available? Hey Carlo, I have various titante perovskites (Eu, Ba, Pb) if those help. B -- Bruce Ravel [EMAIL

Re: [Ifeffit] calculation using FEFF stop after 4 SCF interactions

2008-06-10 Thread Bruce Ravel
it entered the rdpadd subroutine. Recompiling with g77 avoided that problem. B -- Bruce Ravel [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973

  1   2   3   4   5   6   7   8   9   >