Hi Pawel,
On Fri, Jul 29, 2011 at 7:13 AM, Pawel Zajdel wrote:
> Matt,
>
> Thanks for the explanation.
> In this case, next two questions.
>
> 1. Is there a way to say it was rejected other than re-running feff with
> CRITERIA 0 0? I expected it to show in Feff.run file with "neglected" flag.
> M
Hi Enyuan,
I'm sure you read the message that you posted:
> = Please consult the PGPLOT installation instructions
> = in the subdirectory pgplot/, and the log file:
> =/home/enyuan/ifeffit-1.2.11d/PGPLOT_install.log
> = which contains a full list of commands run.
> =
> = You may want t
Pawel,
For these two structures, the location of the anions (Se for ZnCr2Se4
and O for MgAl2O4) are not in in exactly the same location in the unit
cell. The nearly identical double scattering paths:
Al->O->O->Al
and
Cr->Se->Se->Cr
each have small estimated scattering amplitudes ("Zabinsky
Hi Abhijeet,
You can model a system with two different metal sites. You'll need
to do a Feff calculation for each site separately, of course, and
select the important scattering paths needed for each site. At that
point you can try to fit with just one or just the other site, and see
how well
Hi Jack,
Thanks for posting that -- it looks like an interesting distribution
method. If I understand correctly, it looks like "Portable" here
means a dropbox-distributed Windows distribution, with some added
batch files. Is that correct?
For the Python module, it looks like you're distributi
an output of my paths.
>
> Andy K.
>
> On Thu, Jul 14, 2011 at 12:50 PM, Matt Newville
> wrote:
>> Hi Andrew,
>>
>> Just as a follow-up, loading the Ifeffit library from python worked
>> for me on a separate Win7 machine (64bit). I even had Ifeffit
>> in
[MSC v.1500 32
bit (Intel)] on win32
Type "help", "copyright", "credits" or "license" for more information.
>>> import Ifeffit
>>> x = Ifeffit.Ifeffit()
>>> x.ifeffit('show $&build')
$&build
Hi Andrew,
Hmm, not sure what's going on. It worked for me on one system, but I'll try
this on another machine later today.
I think the key is to have the folder with ifeffit_12.dll in your PATH.
You say you had to edit the use_ifeffit.bat file -- did this have the
incorrect paths? A reasonabl
must of my work on this on weekends. The corrected code worked great and I'm
>> moving forward again. No message was given when the code wasn't working.
>>
>> Andy Korinda
>>
>> On Nov 1, 2010 1:55 PM, "Matt Newville" wrote:
>>
>> Hi Andrew,
&
Wouldn't you just put the atoms at the vertices of an icosahedron?
That is, how would you know what was beyond the first shell?
The feff.inp file below might be a good start.
--Matt
TITLE Fe at center of an icosahedron
HOLE 1 1.0 Fe K edge
CONTROL 1 1 1 1
PRINT 1 0 0 3
* set value to c
Hi Diya,
On Mon, Jun 27, 2011 at 1:40 PM, diya lee wrote:
>
> Hi,
> I have a Macbook pro, and I have the iXAFS3.0.3.dmg system installed. But
> the artemis program could not open arthena
> project. when i choose open file and select the file ( arthena project),
> there system either does not r
Hi Francisco,
On Fri, Jun 17, 2011 at 7:34 PM, Francisco Garcia
wrote:
> Dear users,
>
> I would like to quantify the single scattering (SS) and multiple
> scattering (MS) contributions to the EXAFS spectra over a range of k
> values. I adopted the following approach and I would like ask
> experi
Hi Hana,
On Fri, Jun 17, 2011 at 2:30 PM, Hana wrote:
> Dear EXAFS experts,
> I am quite a beginner, and that's might be an ignorant question but really
> important to my work, so I would be happy to get a direction:
> what would be the right way to weigh in the effect of temperature in soils
> s
interesting.
--Matt
On Fri, Jun 17, 2011 at 11:10 AM, Scott Calvin
wrote:
> I apologize if I have abused the list while working on my text. I will find
> a different channel for raising these questions and requests once the
> current discussion is complete.
>
> --Scott
>
>
Hi Scott,
I would say that it does not belong in Feff, as it is a correction to
the approximation of using constant value for normalizing mu(E) to get
to chi(k). That is, in
chi(E) = [mu(E) - mu_0(E)] / Edge_Step
The approximation is in using a constant value for Edge_Step, while we
ought to
HI Brandon,
If I understand right (and to echo Darius's questions), it seems like
you measure samples with a metal reference, and aligned the spectra in
Athena so that the references matched. That's a fine way to go. I
would ask: how big were the needed energy shifts?
Are the experimental mu(E)
y's Topics:
>
> 1. Can Artemis Simulate a FT spectrum? (Palomino, Robert)
> 2. Re: Can Artemis Simulate a FT spectrum? (Matt Newville)
>
>
> --
>
> Message: 1
> Date: Thu, 19 May 2011 11:38:45 -040
Hi Robert,
Yes. Make a "Theory Sum" to simulate chi(k), pick Fourier transform
parameters, and plot the result in R space.
--Matt
On Thu, May 19, 2011 at 10:38 AM, Palomino, Robert wrote:
> Hi,
>
>
>
> I was wondering if it was possible for Artemis to simulate a FT spectrum, I
> have a model a
he k-range.
On Fri, May 13, 2011 at 11:58 AM, Scott Calvin
wrote:
> Matt,
> On May 13, 2011, at 8:39 AM, Matt Newville wrote:
>
> After all, the epsilon should be different for different k-ranges, as your
> signal to noise ratio probably changes as a function of k. Using the same
>
Scott,
On Thu, May 12, 2011 at 10:51 AM, Scott Calvin
wrote:
> Hi Brandon,
> Matt and Bruce both gave good, thorough answers to your questions this
> morning. Nevertheless, I'm going to chime in too, because there are some
> aspects of this issue I'd like to put emphasis on.
> On May 11, 2011, at
Brandon,
Scott's answer assumed that epsilon was, in fact, the source of
difference between the ratio of R and reduced chi-square, while
Shelly's answer assumed that the k-ranges of the window functions was
dramatically different. Either (or both) of these could be part of
the explanation. I
Just to re-iterate and put more bluntly some of what Bruce has said:
Doing Linear combination fits of EXAFS chi(k) *requires* that the
1. mu(E)->chi(k) transformation uses the same absolute value for
E0 for all spectra.
2. the mu(E) data are on the same energy scale to begin with (or
po
I think Scott is right that the original meaning of "effective" was
that the scattering amplitude is not for point scattering of a plane
wave, as was used in earlier work (say, Sayers, et al 1971). Feff3
(circa 1990) didn't to do multiple scattering, but did put in curved
wave effects.
http://
Hi Francisco,
Your script, or (to simplify for the discussion)
path(1, file=feff0001.dat, s02 = 0.9, sigma2 = 0.002)
path(2, file=feff0002.dat, s02 = 0.9, sigma2 = 0.002)
path(3, file=feff0003.dat, s02 = 0.9, sigma2 = 0.002)
ff2chi(1-3, group=mycalc)
fftf(mycalc.chi, kmin=1,
Hi Ganga,
On Thu, Apr 14, 2011 at 5:17 AM, Ganga Hettiarachchi wrote:
> Matt,
>
> Have you ever tried to save LC fitting results done using derivatives- we
> did as we were doing for any fitting done using nor spectra- that is use
> “write a report” option. However it does not save what we see i
Francisco,
This isn't really a job that Artemis was designed for. That is, you
do not want to do a path-by-path analysis. I think what you want is
to write a script that runs Feff on your several hundreds of
configuration, and then extract and sum the chi.dat files from each of
the runs.
Feff
x27;
> make[2]: *** [all-recursive] Error 1
> make[2]: Leaving directory `/usr/local/ifeffit-1.2.11c/src'
> make[1]: *** [all-recursive] Error 1
> make[1]: Leaving directory `/usr/local/ifeffit-1.2.11c'
> make: *** [all-recursive-am] Error 2
> [root@localhost ifeffit-1.2.11
Guoqiang,
Can we take a step back and try to figure out why PGPLOT_install
didn't work for you? It does work for me on Fedora14. What part of
PGPLOT_install did not work?
It should be that ./configure --with-pgplot-link='LINKARGS' can be
used to specify the PGPLOT_LIBS value, say
./config
Hi Matthew,
On Mon, Apr 4, 2011 at 5:51 PM, Matthew Marcus wrote:
> OK, so if you don't add a sigma2 to your FEFF input file, then IFEFFIT will
> do the correction properly. Another question
> is whether, if you add a sigma2 to feff.inp, what does FEFF do?
>mam
FEFF's ff2chi module does
Hi Yuan, (Bruce, Matthew),
Yes, the correction described by Tranquada and Ingalls is explicitly
included in ifeffit's fits.
There are a couple different effects going on. Short of doing actual
integrals over g(R), we try to take all the effects into account.
The cumulant expansion models the eff
Hi Nick,
> On Tue, Mar 29, 2011 at 9:15 AM, Nicolae L. Aldea wrote:
> Dear users,
>
>
> My new questions are:
>
> 1) Should I introduce in GDS degen parameter for fitting beside amp, enot,
> delr and ss? What happened when I want to obtain coordination number (CN)
> associated to some coordinatio
Hi Matthew,
On Tue, Feb 22, 2011 at 9:42 PM, Matthew Marcus wrote:
> Should the line
> out[i] = (x[i+1] - x[i])/2.0
> be
> out[i] = (x[i+1] - x[i-1])/2.0 ?
>
> That would account for the 2.0. That is, in fact, exactly what I proposed
> was meant by 'numerical differential'.
Yes, so
Hi Bruce, Matthew,
Oh, deriv() (and smooth()) are not nearly as sophisticated as what
Matthew suggests. They are simply applied to a single array,
sequentially, without regard to "the x axis" (as, in fact, it does
not know what x might be):
Deriv would translate (sorry for the python) to
def de
parameters being the same)?
> I used R 15 to 30 Å. Does someone know what R-range Athena uses?
> Also, just to be sure: so the normalization used for FFT by Athena is
> sqrt(delta_k / Pi)?
>
> thank you for your kind help,
>
> regina
>
>
> On Fri, Feb 4, 2011 at
Regina,
On Fri, Feb 4, 2011 at 10:02 AM, wrote:
> Hello,
>
> I would like to use parseval's theorem (as described in a document called:
> Error Reporting Recommendations: A Report of the Standards and Criteria
> Committee, Adopted by the IXS Standards and Criteria Committee July 26, 2000
> ) to
Abhijeet,
On Sun, Jan 30, 2011 at 2:23 AM, Abhijeet Gaur wrote:
> Hi all,
> As I understand, the EXAFS fitting procedure using Artemis, for
> generating a theoretical model requires the crystal structure parameter like
> space group, cell parameters and specially atom coordinates etc.
Hi JeongEunSuk,
2011/1/11 JeongEunSuk :
> Hi all
> I fitted ZnMgO to know whether Mg is sited on Zn position.
> the method of fitting as following;
> 1st : to fit with some Mg located on Zn site.
> 2nd: to fit with some Mg which position is different from Zn cite
> The parameters for Mg like b
Hi Scott,
Like for Jeff, the chi(k) LCA fit works for me with Athea 0.8.061 on
OSX 10.6. If I had to make a guess or recommendation for something
to try it would be this:
Standard2 extends to pretty far out in K (>20Ang^-1) and Standard2 is
pretty glitchy beyond 12Ang^-1 or so. You might try
Hi Tony, Bruce,
Like Bruce said, Ifeffit is a pretty poor excuse for a general purpose
calculator shell program. Sadly, the documentation Bruce pointed
turns out to be wrong
The print function is pretty awful to use. It was inspired by bash &
perl, but is much worse.The actual behavior is
fit
> or, via email, send a message with subject or body 'help' to
>ifeffit-requ...@millenia.cars.aps.anl.gov
>
> You can reach the person managing the list at
>ifeffit-ow...@millenia.cars.aps.anl.gov
>
> When replying, please edit your Subje
Dear Qingyu,
I haven't analyzed this data carefully, but attached is an Athena
Project File of some room temperature data on W metal from a
powder-on-tape sample, Si(111) mono, W L3 edge, APS bending magnet
line. I don't have ready details on the absolute calibration, but
the edge energy is rea
Hi George,
The 'About' screen didn't get changed. I did very little to Jeff and
Ken's "outer Cocoa layer". I'll try to fix that, but it's probably
not worth a new install. The main thing to check is whether Athena is
the right version (0.8.061).
Like Jeff said, iXAFS 2 and 3 do nothing to th
Scott,
> Let me try again.
I think I understand you now, and I think I agree completely.
> First of all, perhaps you missed that after my first post, I acknowledged
> that my statement in the first post was mistaken? In fact, I later said:
>
>> So there's nothing wrong with the arguments in Lu a
Hi Jeremy, Anatoly,
Thanks, you're absolutely right -- I got the parentheses wrong.
Anatoly,
> However, thickness is present in mu*t only because of the total number of
> absorbers. There are 1/2 absorbers in
> the foil with 50% holes, and thus (t*mu)_measured is equal to (1/2) *
> t*mu_measure
0.099 |
>> # 5 | 1.0 | 4.950 | 0.225 |
>> # 25 | 1.0 | 24.750 | 0.500 |
>>
>> As before, the standard deviation increases as square root of
>> N. Using a cumulant expansion (admittedly slightly funky
Scott,
You said:
> the distortion from nonuniformity is as bad for four strips
> stacked as for the single strip.
As I showed earlier, a four layer sample is more uniform than a one
layer sample, whether the total thickness is preserved or the
thickness per layer is preserved.
> For 1% pinholes:
Scott,
> OK, I've got it straight now. The answer is yes, the distortion from
> nonuniformity is as bad for four strips stacked as for the single strip.
I don't think that's correct.
> This is surprising to me, but the mathematics is fairly clear. Stacking
> multiple layers of tape rather than u
Yuan, All,
I put several Windows dlls for Ifeffit at
http://cars9.uchicago.edu/~ifeffit/src/Win32_dlls/1.2.12/
There are versions there with 256, 512, 1024, and 2048 paths.I
have not tested these beyond loading them, and running a trivial
python script. Please let me know if there are
Hi Yuan, Bruce,
It looks like I need to make a dll with more than 512 paths. I'm
on this, but it might take me a day or so.
--Matt
On Mon, Nov 22, 2010 at 5:09 PM, Bruce Ravel wrote:
>
> Yuan,
>
> It seems unwise to post a new question at the end of a long and active
> thread. Presumably y
On Mon, Nov 22, 2010 at 4:55 PM, Scott Calvin wrote:
> Some follow-up.
> This, for example, is from an excellent workshop presentation by Rob
> Scarrow:
>
> Errors from large particles are independent of thickness
Yes... one can have a sample that is uniform, or made of small
particles, and still
Hi Edmund,
Thanks for that post... I'd never seen the UV-vis literature on this
and didn't know what a Ringbom plot was. A google search led to
Ramirez-Munoz 1967 (doi:10.1016/0026-265X(67)90042-2) on
Atomic-Absorption Photometry, which shows a very nice result that
significant distortions don'
Scott,
I agree with Jeremy and Matthew. Layering very small (compared to an
absorption length) spheres is exactly what "powder on tape" and mixing
with a low-Z binder do, and that's why these are the preferred methods
for turning a powder into a sample of uniform thickness. If the
spheres are no
Dear Jatin,
The idea that the optimum absorption length (mu*t) for transmission
experiments is 2.3 assumes that the errors in the measurement are due
to counting statistics of the x-rays. For any synchrotron experiment,
the number of x-rays in the transmission chamber is high enough that
the nois
It's a term taken from x-ray fluorescence spectroscopy, or probably
really any fluorescence spectroscopy, where it has very sensible
meaning: the attenuation of the fluorescence signal by the sample
itself. I would even say it is used "mostly correctly" in XAFS, or at
least with a similar intent a
Hi Aaron,
If you're having troubles with the updater, I would suggest:
re-installing and then say No to the automated "shall I update for
you?".See
http://cars9.uchicago.edu/ifeffit/IfeffitOnWindows/RunnerProgram
and
http://cars9.uchicago.edu/ifeffit/IfeffitOnWindows/WinUpdater
In
Hi George,
On Wed, Nov 3, 2010 at 2:37 PM, George Sterbinsky
wrote:
> I've also noticed that there is not a file or directory called gfortran in
> '/usr/local/bin'. This is what made me think I may also need to install the
> gfortran-4.2.3.dmg file. If I do not see a file or directory called gfor
Hi George,
On Wed, Nov 3, 2010 at 2:07 PM, George Sterbinsky
wrote:
> Is it possible that I need to download and install the gfortran-4.2.3.dmg
> file in addition to gfortran-42-5577.pkg file? Any suggestions as to what to
> try would be appreciated.
I doubt it.
>> It took me some time to find
Hi Andrew,
On Mon, Nov 1, 2010 at 12:01 PM, Andrew Korinda
wrote:
> I'm looking to introduce some scripting routines to some of my EXAFS
> fitting work. Looking around I ran across the Python module and
> downloaded that. The shell works fine, as does enter commands directly
> into Ifeffit, howev
Hi George,
Feff6 comes built in with the Mac distributions of Ifeffit
(iXAFS.app), and is at
/Applications/iXAFS.app/Contents/Resources/local/bin/feff6.
Is that OK or do you really need Feff7? There's not much in Feff7
that's not in Feff6 (or a whole lot better in Feff8).
FWIW, that version was
Hi Scott,
That's a pretty amazing use case.
But I'm not sure I understand the issue exactly right. I would have
thought the volume (r**3) was the important physical parameter, and
that a 1000nm particle would dominate the spectra over 3nm particles.
Or is it that you are trying to distinguis
Dear Ornel,
Alignment here means to make sure that the energy scale has not
drifted between different scans. At many (especially older)
facilities, it is not too unusual to have the apparent energy scale
drift around a bit over time.
Sometimes a reference sample is measured simultaneously specif
Dear Jatin,
I tried to answer both of these question in chapter 3 of
http://xafs.org/Tutorials?action=AttachFile&do=view&target=Newville_xas_fundamentals.pdf
Does the explanation there help? If not, do you have any suggestions
for making it clearer?
The basic physics is that an absorbed x
Hi Elsa,
On Thu, Sep 30, 2010 at 10:33 AM, Elsa Sileo wrote:
>
> Dear Matt,
>
> I have to perform EXAFS analysis, and when I tried to fit the first
> shell, I found deltaE0 values of about 8 eV. Following the paper of
> Kelly et al (Analysis of soils and minerals using X-ray absorption
> spectros
Dear Elsa,
It sounds like you want to adjust the data chi(k) so that deltaE0 is 0
in a fit. Is that correct, or are you trying to do something else
(say, align the XANES)?If that assumption is correct, you want to
change the E0 used to extract chi(k) from the experimental spectra --
the E0 of
Type "help", "copyright", "credits" or "license" for more information.
>>> import Ifeffit
>>> i = Ifeffit.Ifeffit()
>>> i.ifeffit("show $&build")
$&build= 1.2.12 Copyright (c) 2005 Matt Newville, Uni
Hi Josh,
> Hi Matt,
> Thanks for the quick response. I did run the command from within the horae
> install directory, and the file XasPerlBundle.pm is in the Bundle directory,
> i.e.,
>
> verrocchio.phys #] pwd
> /tmp/horae-070
> verrocchio.phys #] ls
> . Bundle INSTALL augbuild_p
Hi All,
OK, sorry for the delay, but I think that
http://cars9.uchicago.edu/~ifeffit/src/iXAFS3.0.3.dmg
should now work well for both Mac OS X 10.6 and 10.5. That is, all
the applications launch for me on a 10.6.5 machine and a 10.5.8
machine, and seem to work as expected. I'll try this on
Hi Josh,
That cpan command should be done from the horae install directory. Saying
perl -MCPAN -e 'install Bundle::XXX'
is looking for the file named XXX.pm (which simply contains a list of
Perl modules)
in the directory Bundle/. I think that if it can't find that, then
it goes to look
Hi Juan,
The data and model are k-weighted and multiplied by the chosen window
function before the least-squares fit. So yes, as you see, the choice
of dk will change a k-space fit. I wouldn't expect it to change the
results by a huge amount no matter how the fit was done. I would
suspect some
Hi Juan,
On Fri, Sep 10, 2010 at 7:29 PM, Lezama Pacheco, Juan Salvador
wrote:
> Reposting, just notice no line breaks, sorry!
> Juan
> Dear All:
> First of all, nicely done you guys! This is indeed
> a set great of tools the community really appreciates
> it and I have been putting into heavy u
Hi Mohamed,
I'm not certain I understand what you're trying to do, but to add a
"dopant" or partial occupancy of an atom at a particular lattice site,
run atoms on the "pure" structure (UO2) and then replace some of the
"solvant" (U) with the "solute" (Ce) in the feff.inp. See
http://cars9.uch
till have '.
> /Applications/iXAFS.app/Contents/Resources/local/bin/iff_init.sh' in my
> '.profile'. Do I need to keep this? If so, it would be nice to fix
> iff_init.sh too :-)
>
> Thanks,
>
> Joel + Barb
>
> ____
&
For kicks I also tried 'arch -x86_64 ifeffit' and got the error
> 'arch: posix_spawnp: ifeffit: Bad CPU type in executable'. Let me know if
> there is any other information that I can provide you with.
>
> Thanks again
> Brandon
>
> On Tue, Sep 7, 2010 at 2
appreciated.
Cheers,
--Matt
On Mon, Sep 6, 2010 at 11:06 AM, Jeff Terry wrote:
> Hi All,
>
> Looks like it works now on intel machines..
> I can run ifeffit from the iXAFS shell.
>
> The iXAFS app is not universal though, it is Intel only.
>
> Nice job Matt.
>
> Jef
Hi Joel, All,
Yes, sorry for that. I'm still learning how to do this. Here's the
latest news (some progress, incomplete):
With Jeff's earlier message I looked into and solved at least one of
the problems: that /Users/Newville/Codes/ifeffit/local/bin/perl
was all over the place and expected. O
Sorry for the typo. The download is at
http://cars9.uchicago.edu/~ifeffit/src/iXAFS3.0.dmg
--Matt
On Fri, Sep 3, 2010 at 10:08 PM, Matt Newville
wrote:
> Hi Folks,
>
> With help from Ken McIvor and Jeff Terry, I've built a new version of
> iXAFS for Mac OS X. This
Hi Folks,
With help from Ken McIvor and Jeff Terry, I've built a new version of
iXAFS for Mac OS X. This version should be considered experimental,
but for the brave and/or foolhardy please try it out and let us know
how it works. This version offers the latest versions of Athena,
Artemis, and H
op me complaining about perl.
OK, that was a half a day Now back to OS X and trying to build
perl and horae there...
--Matt
On Tue, Aug 31, 2010 at 10:07 AM, Bruce Ravel wrote:
> On Tuesday 31 August 2010 10:42:02 am Matt Newville wrote:
>> I could also not get horae-070 to bui
Hi,
I have made a little progress understanding and getting Ken McIvor's
iXAFS build scripts to run on my Macbook Pro. I have not yet tackled
a full 64-bit version, but have managed to get it to compile ifeffit
1.2.11c and everything up to horae, including Tk and PGPLOT.
I could not get horae-06
quot;credits" or "license" for more information.
>>> import Ifeffit
>>> iff = Ifeffit.Ifeffit()
>>> iff.ifeffit('show $&build')
$&build= 1.2.11c Copyright (c) 2008 Matt Newville, Univ of Chicago
0
>>> import numpy
>>> x = nu
Rana,
Yes, see
http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2006-September/007204.html
for details.
--Matt
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http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Hi Aranwela,
Thanks for the report. I do think this is a permissions problem.
That's not to say it's not a real problem, just that it should be
solvable. I just tested this by resetting the "update level" in
config/current.dat, and forcing the updater to run. It worked fine to
download and insta
Hi Joel,
I updated the Ifeffit-Python extension for Windows, and have put it at:
http://cars9.uchicago.edu/ifeffit/Python
This requires a working windows installation of Ifeffit+, but it does
work on a Mac running Parallels. I've only tested the Python
extension with Python2.6, but I suspec
Hi Joel,
Sorry that Python scripting is not currently included in the iXAFS
installation or easily available on Mac OS X. I'll work on this and
post it as soon as possible. I am just getting back to having a Mac
with a build system, so it might take me a little time.
For windows, there is pyt
Yes, Athena, Artemis, Hephaestus, Artemis, and SixPack all run fine
on Windows 7. Even 64bit Windows7. Even on a Mac running Parallels.
--Matt
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Ifeffit@millenia.cars.aps.anl.gov
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Hi Todd,
That sounds like a permissions problem to me. Some account needs to
be able to write to that file
If updating the updater.ini file is not working, and Laurent's
suggestions don't let you edit that file, you could also try
downloading and installing the update zip files by hand. Th
Hi Todd,
On Mon, Jul 26, 2010 at 3:39 PM, Monson, Todd wrote:
> On Saturday, while starting up Athena, I was informed that there was an
> update to Athena available. I tried installing the update but failed. I am
> afraid this is due to some user permission issue in windows 7. How can I
> try
Dear Rana,
Delta E0 is a shift in the Energy origin of k, that is where k=0. For
the experimental data, this was chosen empirically (and so somewhat
arbitrarily) from the measured data. For the FEFF calculation, it was
chosen at the calculated absorption threshold (lowest available
electronic le
Dear Varadarian,
I didn't look at your attachments, but have you considered that there
might be some Cd-Ca in the second shell? I didn't see what value of
x you had in Cd(1-x)CaxO, but if the oxides form a solid solution one
might naively expect the second shell to have (1-x) Cd and x Ca
coordi
Hi Chris,
On Mon, Jun 28, 2010 at 3:10 PM, Chris Patridge wrote:
> Hello all,
>
> I am working on W L3 edge data. W is acting as a substitution dopant in
> vanadium dioxide at rather low concentration. In a past mailing
> conversation discussing Feff6 overestimation of E0 for heavier elements i
> By default, Athena smooths derivative data three times before plotting it.
> This is controlled by the plot->smoothderiv parameter (which can be set in
> the preferences dialog under the Setting menu).
>
> When you export the derivative data, it is not smoothed. So, to reproduce
> Athena's plot
ggested min/max idiom.
>
> I like better the idea of penalizing a fit when percap is outside of a
> defined range and thus "encouraging" the fit to settle percap somewhere
> inside this range. But in trying to use the restraint idea, including the
> fix suggested by Matt Newvill
Hi Kleber,
> I'd like to use the third cumulant option in Artemis, but considering the
> Debye model. Artemis has a Debye function for the second cumulant
> (Debye-Waller factor) but not to the third. How could this be done in
> Artemis?
The debye and eins functions in Artemis/Ifeffit calculates
Hi Folks,
The APS networking people will be doing some hardware work next week
which means that millenia.cars.aps.anl.gov will be inaccessible to the
outside world May 10,11,12, and 17. Because of this, xafs.org, the
Ifeffit wiki, and this mailing list will all appear to be down on
these days.
-
Dear Maria,
If you haven't already done so, I would suggest that you begin by
separately fitting the data for each edge on each sample. This will
give you a good understanding of the local structure around each metal
ion. Once you have this intimacy with the structural models, you
will be able
Hi Alexander,
I see two issues with these data files that are probably tripping up Athena:
First: the files end with an "END OF DATA" line. This is a fine
choice for how to organize a data file, but it's not what Ifeffit is
expecting.
Second: a bigger issue is that there isn't a column for ener
Hi David,
There is no explicit protection for disk access to prevent i/o
conflicts between different applications (and nothing specific to NFS
or other networked drives), but disk access is relatively rare and
reasonably well encapsulated.
So, yes there are "potential problems", though I don't th
Thanks Mauro!
--Matt
On Sat, Feb 20, 2010 at 3:03 AM, Mauro Rovezzi wrote:
> Dear all,
>
> A short off-topic message to inform you that I have subscribed (in
> accord with Matt) the Ifeffit mailing-list to the http://gmane.org
> archive. This will permit to follow this (traffic-growing) discuss
Hi Thorsten,
Thorsten Bartels-Rausch wrote:
> Hi Matt
>
> thanks for the ifeffit software package that we also use here at the
> Swiss Light Source (PSI SLS). May
> I kindly ask, if you have a binary version of the package that runs under Os
> X 10.6 Snow Leopard (64 bit)?
> Or should I fo
Hi David,
Do you (or can you) see such issues with other applications? I would
probably first try /usr/bin/widget, the Perl/Tk demo code (I think
that should be installed with the debian package), to see if that
ever has the same problem. I might try re-installing (or even
rebuilding from source
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