Shouldn't ATOMS input coordinates be fractional values? I wonder if putting
the S 3000A from center might have something
to do with it. I'm guessing that this is the metal-sulfer core of a protein,
right?
mam
On 11/13/2013 9:58 AM, Julius Campecino wrote:
Hi Chris,
Same problem:
Ca
YOu could use ATOMS to make a FEFF file for a simple structure, then copy the
header from that and replace the atoms list with a set of
coordinates. You'd have to write a program which would automatically fill in
the correct IPOTs and symbols, but it's not that hard.
What's annoying is if you h
ifeffit-ow...@millenia.cars.aps.anl.gov
When replying, please edit your Subject line so it is more specific
than "Re: Contents of Ifeffit digest..."
Today's Topics:
1. X-ray natural circular dich
Can FEFF calculate X-ray natural circular dichroism, which is the XCD that
comes from structural chirality and not
magnetism? I suppose I could simply try it, putting in coordinates for some
simple molecule, but I'd like to know
if any results would be meaningful.
mam
__
maghemite spectrum is required is required
to fit mine. Both pre-edge features match in the sense that they are roughly
bound by the same energy values.
On 14 August 2013 17:30, Matthew Marcus wrote:
That depends on the way you did your calibration. If it really matches,
including the
e you did) to fit those taken in fluorescence mode (my case)?
Teck Kwang
On 14 August 2013 01:37, Matthew Marcus wrote:
Here are reference spectra. The calibration is defined with the Fe metal
edge at 7110.75eV. The maghemite spectrum has been corrected for
On 14 August 2013 01:37, Matthew Marcus wrote:
Here are reference spectra. The calibration is defined with the Fe metal
edge at 7110.75eV. The maghemite spectrum has been corrected for mild
overabsorption by reference to magnetite, which is very similar. The
magnetite is synthetic Fe3O4
h the data I have!
Thanks for all your responses! It is greatly appreciated! This forum has been
more helpful than I thought!
Teck Kwang
On 13 August 2013 01:34, Matthew Marcus mailto:mamar...@lbl.gov>> wrote:
While it's true that Mossbauer is the gold standard for Fe valenc
#x27;ve never understood why this happens.
mam
On 5/16/2013 4:47 AM, Matt Newville wrote:
Hi Matthew, George, Zach,
Thanks for the discussion!
On Wed, May 15, 2013 at 5:41 PM, Matthew Marcus wrote:
I'm not sure what 'flattening' means. Does that mean dividing by a linear
can be used in
quantitative analysis. Is there reason to believe that cannot be the case?
Thanks,
George
On Wed, May 15, 2013 at 3:04 PM, Matthew Marcus mailto:mamar...@lbl.gov>> wrote:
OK, I guess I don't know what 'standard normalization' is. It looks from
the qu
Hi Matthew,
On Wed, May 15, 2013 at 1:20 PM, Matthew Marcus mailto:mamar...@lbl.gov>> wrote:
You say that the flipping difference (p - n) is 0 in pre-edge and far
post-edge regions, which is as it should be, but then say that the
slopes of p- and n- post-edges, considered se
n Wed, May 15, 2013 at 11:41 AM, Matthew Marcus mailto:mamar...@lbl.gov>> wrote:
The way I commonly do pre-edge is to fit with some form plus a power-law
singularity representing the initial rise of the edge, then
subtract out that "some form". Now, that form can be eit
previously described. Thus, there's no
distinction made between data above and below E0 in XANES, whereas
there is such a distinction in EXAFS.
mam
On 5/15/2013 8:25 AM, Matt Newville wrote:
Hi Matthew,
On Wed, May 15, 2013 at 9:57 AM, Matthew Marcus wrote:
What I typically
What I typically do for XANES is divide mu-mu_pre_edge_line by a linear
function which goes through the post-edge oscillations.
This division goes over the whole data range, including pre-edge. If the data
has obvious curvature in the post-edge, I'll use a higher-order
polynomial. For transmis
hence
lifetime broadening and E0? I knbow it affects XANES, but that's a whole other
subject not covered by DemLarchTemis discussions.
mam
mam
On 3/27/2013 7:32 PM, Matt Newville wrote:
Hi Matthew, Bruce,
On Wed, Mar 27, 2013 at 10:33 AM, Matthew Marcus wrote:
Some users do hav
n 3/27/2013 5:44 AM, Bruce Ravel wrote:
On Tuesday, March 26, 2013 01:21:58 PM Matthew Marcus wrote:
Just to put my bit in, I believe that the most significant advantage of
higher FEFF versions for EXAFS analysis is that it results in more
reasonable values for E0 for high-Z elements. I forge
for instance, define a dopant system in terms
of the displacements of the near-neighbors without having to do the geometry by
hand, which is difficult, tedious and error-prone.
mam
On 3/26/2013 9:24 PM, Matt Newville wrote:
Hi Matthew,
On Tue, 26 Mar 2013, Matthew Marcus wrote:
Just to p
Just to put my bit in, I believe that the most significant advantage of higher
FEFF versions for EXAFS analysis is that it results in
more reasonable values for E0 for high-Z elements. I forget whether the issue
is high-Z scatterer or absorber. If you use any of the
common prescriptions for de
Just to stir the pot a little more:
1.ALS has some beamlines which can go down as far as Li. Work has been
done on Li, but only on concentrated stuff.
2.The sample is probably really dilute in Be. The signal will be pathetic.
3.Radiation damage will be a major issue, especially with
On 12/14/2012 4:10 PM, Matt Newville wrote:
Hi Matthew,
On Thu, Dec 13, 2012 at 11:28 PM, Matthew Marcus wrote:
You might argue (I would agree) that with multiple measures of
fluorescence you can determine outliers more rigorously. But I would
also say that then the best thing to do then
You might argue (I would agree) that with multiple measures of
fluorescence you can determine outliers more rigorously. But I would
also say that then the best thing to do then is to not simply remove
outliers but to take the average AND standard deviation of the samples
and include both in the
On 12/12/2012 8:03 PM, Matt Newville wrote:
Hi Matthew, Bruce, All,
Sorry for not being able to join this discussion earlier. I agree
that having glitch-free data is preferred. But I also think it's OK to
simply remove diffraction peaks from XAFS data -- you're just
asserting that you know th
-electron peaks in
ekements like Ce. For those, you just have to subtract the peaks, but
fortunately there is literature on how to do that.
mam
On 12/12/2012 3:06 PM, Bruce Ravel wrote:
On Wednesday, December 12, 2012 03:00:41 PM Matthew Marcus wrote:
Hmm. Another possible way to do
Hmm. Another possible way to do it is to delete the bad data points and then do a
"slow" FT, which would be a fit
of the data, at the points given with no interpolation, to a sum of sines and
cosines. This would have the
nice feature of using the data as it is and ignoring the bad stuff. Fil
Here's one last trick that I used to use when I used a plastic scintillator at
NSLS and didn't have a spinner. WARNING - this is painful!
I used to tape a piece of Polaroid film to the face of the detector, run
through a scan, develop the film, see where the white spots
were, and put Pb tape on
I second that motion about the usefulness of multi-element detectors. Some
people suggest that because single-element detectors
can now count as fast as multi-element detectors used to and cover solid angle
more efficiently, multi-element detectors are
obsolete. My EXAFS data reduction softwar
What's iXAFS?
mam
On 11/15/2012 11:15 AM, Zack Gainsforth wrote:
Kyler, you and Tsu-Chien are terrific!
iXAFS is working for me again!
Cheers,
Zack Gainsforth
Space Sciences Laboratory, UC Berkeley
7 Gauss Way
Berkeley, CA 94720
510-642-9733
za...@ssl.berkeley.edu
On Nov 15, 2012,
Even if the glass samples are solid, uniform and measured in fluorescence,
overabsorption could reduce the amplitude if
the Zn content is high. One approach to fitting the EXAFS is to take the first
shell to be a mix of tetrahedral (if appropriate)
and octahedral, with appropriate Zn-O distances
The APJ files can be opened by changing their extensions to .zip and using an
unzip utility.
- Original Message -
From: "Tsuei, Ku-Ding"
To: ;
Cc:
Sent: Monday, September 24, 2012 2:21 PM
Subject: Re: [Ifeffit] Why different installations of Atoms generate different
results?
Dear
I don't know about surface CO, but I do know that in metal carbonyls, you get a
very strong scattering from the distal atom, let's
say the O in M-C=O, due to the focusing from the intermediate atom. Thus, if
you really have a monolayer-selective method for
doing EXAFS, e.g. partial Auger yield,
I'm trying to simulate EXAFS on a nanoparticle of hydrogen-terminated
TiO2, whose atomic coordinates were given to me by a theorist. For
that, I need to average over all Ti atoms, which seems to me is what the
CFAVERAGE card is for. I tried using that per the attached feff.inp
file with Jfeff
You might also consider the method given in:
Manceau, A., Marcus, M. A., Grangeon, S. (2012) "Determination of Mn valence states
in mixed-valent magnanates by XANES spectroscopy", American Mineralogist 97,816-827
(not that I'm plugging my own work or anything :-) )
Marcus, M. A.
On 8/9/
This is a function of a 2-crystal monochromator. If the Bragg planes of the
two crystals are exactly parallel, that's canned being tuned.
Let's say you have Si111 crystals. Not only is the 111 allowed, but so are the
333, 444, ... Thus, if you're set for 3keV, you'll also
get some at 9keV, 12
That book is out of print and hard to get. You should refer to later papers.
The IND function is not necessarily robust. It's not rigorously derived, but
is sort of empirical.
mam
On 6/21/2012 9:20 AM, Baker, Leslie wrote:
This is the factor indicator function. Its minimum can be us
I'll second that. All hail Bruce and whoever else contributed.
mam
On 4/21/2012 5:09 AM, Ismael Graff wrote:
Dear Bruce,
thanks a lot for this new version and for your engagement in the Free
Software cause. Your softwares Athena, Artemis and Atoms have been a
corner stone in my researc
This is where some sort of automatic classifier or dimensional reducer would
come in handy.
You would first have to have auto-reduction into some standard form like
k^n*chi(k) (EXAFS) or pre-edge-subtracted, post-edge nornalized
(XANES). After that, you might use PCA or some other such tool to
I haven't looked at the prj file, but I can say a couple of things:
1. There's no reason why metallic Fe should look like the precipitate.
The binary Fe-Zr phase disgram shows several compounds, of
which the most Zr-rich is Zr3Fe. This is lighter in Fe than your 40 w/o, but
it's notorious
To reiterate a point which is often not understood - dilution won't fix overabsorption if the particles of the concentrated material
which are mixed in with the diluent are too big. For concentrated S compounds, "too big" is in the low microns.
When I run a S standard, I do it in total electron y
The obvious difficulty here is that the predicted phases requre TPa of
pressure, which is way above what a DAC can provide. Also, for a DAC, you need
an edge at a high-enough energy to get
through the diamonds or gasket. There exist ambient-pressure-stable electrides
in which an alkali atom is
How significant are the photoelectron effects in hard X-rays compared with the
core-hole effect?
What I'm really after is a criterion for determining, at least roughly, how
narrow a real, physical feature can be.
mam
- Original Message -
From: vik...@comcast.net
To: ifeffit@mi
,
Phys. Rev. A 79, (2009) 032514,
regards
Iztok
Matthew Marcus wrote:
Is the core-hole lifetime broadening of pre-edge XANES peaks the same as at
the main edge? I'm looking into issues of de-noising of XANES epsctra, so
need to figure out how narrow real features c
Is the core-hole lifetime broadening of pre-edge XANES peaks the same as at the
main edge? I'm looking into issues of de-noising of XANES epsctra, so
need to figure out how narrow real features can be.
mam
___
Ifeffit mailing list
Ifeffit@mille
I'm involved in a project involving mixed Fe-Cr oxides. There's some evidence
that the presence of Fe2+ in these oxides causes distinctive features to appear
in the XANES at the Cr K-edge. I would like to simulate this situation to see
if a valence effect could really explain it. However, FEF
The downside of non-energy resolving detectors in this context is the huge
background from elastic, as well as everything else.
You would need to have exquisitely good normalization to get decent data after
background subtraction on something that dilute.
OTOH, Fred M. implies a good point about
Is ATOMS available as an executable program anymore? I can't seem to find a
download for it on the IFEFFIT site. Is the idea to only use the web version?
mam
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Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.a
If you're using an energy-dispersive detector like a solid-state detector, then
the Cu will not cause too much of a problem because only the Kb line
will interfere, and that's smaller in intensity than the Zn Ka line and will
have little EXAFS on it. As for Fe, you can get considerable reductio
Moving the Fe atom off-center as if it were the Ti atom in a perovskite isn't a
good way to simulate JT distortion.
In Fe3+ compounds such as goethite (I assume Fe3+, not the rare Fe4+), the
distortion consists of the two axial
distances being shorter than the 4 equatorial. You could simulate t
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
On 4/4/2011 3:37 PM, Bruce Ravel wrote:
On Monday, April 04, 2011 06:01:20 pm Ping, Yuan wrote:
The lambda is in the amplitude.
I assume FEFF does not integrate over the distribution of distances, which is
where the term in question comes from. That is, FEFF
calculates A (complex) in
chi(k) = Im(A(k)*exp(-lambda*R+2*i*k*R)/R^2)
for a single R, but what you want with a non-0 ss (Artemi
3, 2011 at 8:46 AM, Bruce Ravel wrote:
On Tuesday, February 22, 2011 06:19:16 pm Matthew Marcus wrote:
> The numerical derivative
> is computed as the numerical differential of the mu(E) spectrum
> divided by the numerical differential of the energy array. Ã, Smoothing
> happens as exp
The numerical derivative
is computed as the numerical differential of the mu(E) spectrum
divided by the numerical differential of the energy array. Smoothing
happens as explained above. Justw atch the lines that get printed to
the buffer when you click the plot buttons. - B. Ravel
I wonder if
Charles Supper sells capillaries with 10um wall thickness and ID ranging from
0.3 to 2.5mm, in quartz, borosilicate or regular glass. These make nice sample
holders
if your beam is small enough. You can either work in transmission, making the
thickness and concentration such that the edge jump
I think there is a confusion over what is being averaged. As an example,
consider a layer of particles which are completely opaque, and let's say
that the area fraction is 1/2. If the particles lined up, then the
transmission would be 1/2 for any N, whereas if the layers were random, then
you'
I'm assuming that the desire is to measure the EXAFS of the UO2, not the SrTiO3
substratem right?
The ratio of the signal from the SrTiO3 to the UO2 would depend on the
thickness of the UO2 and the incidence and takeoff angle
(assuming you do fluorescence). There shouldn't be much interference
down.
--Scott Calvin
Faculty at Sarah Lawrence College
Currently on sabbatical at Stanford Synchrotron Radiation Laboratory
On Nov 16, 2010, at 10:54 AM, Matthew Marcus wrote:
It's definitely a misnomer. I use "overabsorption" and encourage others
to do so. I suppose to track it down wo
It's definitely a misnomer. I use "overabsorption" and encourage others to do
so. I suppose to track it down would require going
back over the seminal papers on the subject.
mam
On 11/16/2010 10:19 AM, Scott Calvin wrote:
Hi all,
As some of you know, I'm currently working on a textbo
Another point is that even if the F-test calls out a .1% probability that A
appears just due to noise, that's no guarantee that what looks like A
isn't something else which is "A-like" enough to turn up in the LCF. It's
probably something similar, but need not be exactly A unless
you have s
The idea was that FEFF was not necessarily trustworthy to get the absolute
answers, but was good enough to get the difference, say,
between Al and Si, and Cu and Zn. In other words, experiment was the "ground
truth" and FEFF used to extrapolate it to where it
wasn't available.
mam
- Or
Another reason, from my point of view, is that FEFF wasn't accurate enough to
use on its own without references. Also, it still can be argued that
the process of data reduction and filtering produces distortions which aren't
captured by using FEFF alone. Further, if one is comparing
very simila
Some quantities, such as effective coordination numbers, are roughly linear in
1/size, so there's an argument for doing the coordinate transformation
size->1/size.
If you do that, then be sure to make things functions of abs(u) where
u==1/size, because u<0 is unphysical. Doing it this way also
I thought that was the I0 plot.
mam
- Original Message -
From: "Frenkel, Anatoly"
To: "XAFS Analysis using Ifeffit"
Sent: Sunday, August 15, 2010 2:16 PM
Subject: Re: [Ifeffit] Haha
And for the red curve, someone forgot the sample...
Anatoly
From
If you trust that the calibration did not change between when the nanoparticles
and the Fe foils were run, then all you need to do is to align the
spectra so that the edge for Fe comes out at the same place as it did for the
references. The tricky bit is that if you have references from somewhe
The reason I mentioned using transmission is that you could get to a true
back-reflection condition that way, thus removing sensitivity to incidence
angle. Another possibility for detecting the reflection is to look for a peak
in I0, caused by the back-reflecting beam going back into the I0 ch
I wonder if some kind soul with some programming time to spare (ha ha) could
write a program to do that. It would be relatively simple,
but does need the knowledge of how to write a FEFF path. It would ask
questions like where the phase and amp files are, what k-power
was used, what the distan
A clear explanation can be found in
Ressler, T., Wong, J. Roos, J. Smith, I. Env. Sci. Tech 34,950 (2000). There,
it's used to analyze Mn XANES
in samples of car exhaust particulates.
mam
On 8/22/2009 12:14 AM, abhijeet gaur wrote:
> Hi all,
>
> I am trying to understand the method of
Wback in the 70s and 80s, Powers, et. al. claimed to observe a Cu-Fe distance
of 3.75A, seeing it in both the Cu and Fe edges. However, a bit of Googling
shows that
this result is in some doubt. I once saw a Cr-Cr distance of 6 or 7A in a
Cr-bis(arene) complex at 8K. Sometimes, the contributi
OK, here's my alternative for modeling asymmetric distributions: I use for the
effective RDF a Gaussian-broadened exponential tail
function. The tail function is defined as:
t(r) = (1/|w|)*exp(-r/w) r*sign(w) >0
0 r*sign(w) <= 0
This limits to a delta function for w->0.
MessageThe most obvious explanation for why the post-edge scans line up and the
pre-edges don't is that the transmission chamber
current amp or V/F is saturated and reads a fixed value below the edge. As the
ring current decays, I0 goes down while
It is fixed below the edge, so ln(I0/It) decreas
>
> Is "QFS" the quick fist shell theory thingie in the Theory menu? You
> are correct -- it does not give you a choice. Using feff6 is
> hardwired into it. It seems silly to me to use feff8 for the quick
> first shell thing, but for the sake of completeness, it should be
> fixed.
Yes, it's the
I have FEFF8 and would like to get Artemis to use it for EXAFS calculations. I
figured out how to use the Edit Preferences menu to
point Artemis to the executable and how to get
the ATOMS module to use the FEFF8_EXAFS template to generate feff.inp files
which result in the generation of feffNNN
Did you check the data range and interpolation as I suggested?
mam
- Original Message -
From: "Alain Manceau" <[EMAIL PROTECTED]>
To: <[EMAIL PROTECTED]>
Cc:
Sent: Thursday, January 10, 2008 3:30 AM
Subject: Re: [Ifeffit] Artemis
> Bruce,
>
>>I just tried artemis with feff7 and it
If you know the positional parameter (the 0.375) and the lattice parameters,
you can pull up the input file for any other wurzite
structure
and modify to suit. That's probably the easiest way.
mam
- Original Message -
From: "Bruce Ravel" <[EMAIL PROTECTED]>
To: "XAFS Analysis using
er one:
A. I. Frenkel, D. M. Pease, J. I. Budnick, P. Shanthakumar, T. Huang
Application of Glancing Emergent Angle Flourescence for Polarized XAFS
Studies of Single Crystals
J. Synchrotron Rad. 14, 272-275 (2007)
Anatoly
-Original Message-
From: [EMAIL PROTECTED]
You can find a writeup which explains overabsorption in great and gory detail at
http://xraysweb.lbl.gov/uxas/Beamline/Operation/Operation.htm .
mam
- Original Message -
From: "Richard Mayes" <[EMAIL PROTECTED]>
To: "XAFS Analysis using Ifeffit"
Sent: Wednesday, November 07, 2007 7:39
I have sent Chen some data on magnetite and maghemite.
mam
- Original Message -
From: "Tai-Yen Chen" <[EMAIL PROTECTED]>
To: <[EMAIL PROTECTED]>; "XAFS Analysis using Ifeffit"
Sent: Friday, November 02, 2007 10:53 AM
Subject: Re: [Ifeffit] help: can I use ifeffit to predict chi?
>
The particles are ~8nm diameter, and the distances involved are 0.3-0.34nm, so
that's only a 6% effect. Also, the
fitted Fe-Fe coordinations vary with oxidation temperature, with the biggest
deficits at the lowest temps. The particles
actually hollow more at the higher temperature, so one would
Our library doesn't carry that journal. Could someone send me a copy or put it
on an FTP site for download? Thanks.
mam
- Original Message -
From: "Scott Calvin" <[EMAIL PROTECTED]>
To: "XAFS Analysis using Ifeffit"
Sent: Monday, June 25, 2007 4:40 AM
Subject: Re: [Ifeffit] EXAFS D
How did you pick the values of the various parameters in the feff.inp file such
as Vr, Vi and the SCF parameters?
I once tried to do the Zn edge of ZnO and didn't come close, then gave up
because there were too many parameters
to play with.
mam
- Original Message -
From: "Lena Fittin
That's great. Even though it will be several years, I'll still want to see the
result when it happens. What you describe is
exactly what I think is needed.
mam
- Original Message -
From: "Scott Calvin" <[EMAIL PROTECTED]>
To: "XAFS Analysis using Ifeffit"
Sent: Wednesday, May 09, 2
This sounds possibly interesting. I wonder if experience with my own code
would suffice instead
of experience with Athena, which I never did really learn. Anyway, I looked at
yu.edu/scc and found no
courses listed there newer than 2006.
On another topic, do you know of a good book or review on
I imagine somebody has done so and would be willing to provide that data.
Unfortunately, the Newville database doesn't have it,
and I don't think I do. Anatoly, surely you must have done Pt foil? Yes, I know it's best to measure everything on the same
beamline, but it's
not essential.
mam
As usual, consistency is everything. It seems to me that one should always
compare with a model compound, if possible.
If you do that and do the model and unknown the same way, then you need only
take the ratios of S0^2 or N or whatever.
mam
- Original Message -
From: "Bruce Ravel"
This is about going to what you guys call q-space. It's often of interest to be able to display the contributions from specific
shells,
thus showing off such things as beat-nodes. For instance, in phyllomanganates, the Mn-O first shell is often not of great interest,
but
the split Mn-Mn second
I've always been told that when doing Fourier filtering, the R-space window shouldn't have sharp corners. Artemis, for instance,
allows you
to vary this, and by default puts shoulders on the window. I have a user who now wants the sharp corners, claiming that it
provides the best
filtering. H
OK, I have to put in my US$0.02/e0.02. The phase correction can't mean much
if the scattering atoms are different, which is usually
the case. If the scattering atoms are very heavy, then the phase correction
has a kink in it which could cause strange shapes if applied
to light-atom shells. I'v
This all suggests that Ziyi Wu's claims to be able to tell the difference
between
4 and 5 waters of hydration in the metal center of a protein just from fitting
XANES
features may be a bit overblown.
I tried again with FEFF8 and still don't see the pre-edge features, nor get the
ratios right.
With all the playing around one has to do to get a known structure to agree,
how can one fit
unknown structures? What started this whole thread was the talk I heard by
Wu Ziyu who claimed
to fit metalloprotein structures based on subtle features of the XANES,
while I can't even get the broad fe
I tried the XANES calculation on FEFF8.10 with calcite at the Ca K-edge as
the object. I had just taken some data on this
compound, and I wanted to see how it compares. The attached shows that it
doesn't compare all that well. I've also attached the
feff.inp file I used, which was made by ATOM
How do you get those absorption backgrounds, free of EXAFS? I can see it
for Kr, but how did you do it for the other,
chemically-reactive elements?
mam
- Original Message -
From: "Alojz Kodre" <[EMAIL PROTECTED]>
To: "Matt Newville" <[EMAIL PROTECTED]>; "XAFS Analysis using
Ifeffit"
Including only bare-bones ASCII in/out is, IMHO, the only way to obtain
true portability, and it has worked. I vaguely recall that they use
some
sort of verifier on their code to screen out system dependencies.
I don't understand this.
A verifier is a program that inspects programs, lookin
Feff deliberately did not include graphics or analysis, with the hope /
expectation that lots of other people would do this. This turned out to
be true, and very many analysis programs use Feff. It is perhaps
interesting that this has not happened for GNXAS. In contrast, it is
uninteresting fo
Thanks. Do you mean that it's available as source-code only? Is there any
tutorial material available? If it does background subtraction, does that
mean
you feed it raw signal-vs-energy files?
mam
- Original Message -
From: "Francesco Giannici" <[EMAIL PROTECTED]>
To: "ifeffit"
One reason I can think of for GNXAS to be less popular than FEFF is that it
hasn't been compiled
for Windows. It exists only for various forms of Unix. The website says
that it's fortran, so there's no
reason I can see that it couldn't be compiled for Windows, depending on
whether it needs som
I heard a talk by Ziyu Wu of Beijing Synchrotron Radiation Facility in which
he said that the international community prefers
a package called GNAXS to FEFF for EXAFS calculations. He also has his own
package called MXAN for XANES fitting.
What do other people think of these programs? Would it
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