s issue?
>
> S Sen
>
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Jason Gaudet
Environmental Catalysis and Nanomaterials Laboratory
Department of Chemical E
are properly labeled
and selected so that the pre-edge/norm parameters *can* be properly chosen.
--
Jason Gaudet
Environmental Catalysis and Nanomaterials Laboratory
Department of Chemical Engineering
Virginia Tech
147B Randolph Hall
Blacksburg, VA 24061
540-231-9371
jgau...@vt.edu
_
tions for that energy range.
>
>
--
Jason Gaudet
Environmental Catalysis and Nanomaterials Laboratory
Department of Chemical Engineering
Virginia Tech
147B Randolph Hall
Blacksburg, VA 24061
540-231-9371
jgau...@vt.edu
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Jason Gaudet
Environmental Catalysis and Nanomaterials Laboratory
Department of Chemical Engineering
Virginia Tech
147B Randolph Hall
Blacksburg, VA 24061
540-231-9371
jgau...@vt.edu
___
Ifeffit
Hello!
I've recently written an atoms input file for palladium (II) oxide (PdO)
that fits well to some experimental data. Unfortunately, I do not have
access to a PdO reference to validate the structure. We will probably run
PdO on the same beamline in the near future, but until then it'd be nic
Excellent, thanks!
On Thu, Nov 3, 2011 at 1:35 PM, David Sprouster wrote:
> Jason:
>
> The famous "Lytle database" actually has a couple of PdO sample spectra
> (link below). I think they can also be opened in the newest version of
> Athena as-well.
>
> http://ixs.iit.edu/database/data/Farrel_Ly
I don't think the CIF can be described any way other than as fractional
occupancy of the Au (or Pd) site, which ATOMS is not designed for. For Au
L3 fitting of FCC alloys like this I would usually use ATOMS to make a FEFF
input file for Au, substitute every scatterer in the FEFF input with Pd,
and
Attaching the CIF would make it much easier to help.
Is the CIF supposed to have partial occupancy? (In which case the old
version would only work if it ignored one all but one partial occupancy
site.)
-Jason
On Wed, May 23, 2012 at 6:33 PM, Matt Frith wrote:
> I was attempting to import a .c
Hi Bradley,
I'm using 0.9.10 on Win7 and I'm seeing the same thing. The problem might
be related to initializing the plot window with the "Athena: Column
Selection" dialog when the file being read has a large number of columns.
I can load this file into an already-existing project without a probl
Hi all,
I came across another Demeter startup issue that seems different from the
mingw and perl conflicts previously discussed, and I'm pretty stumped.
System: Demeter 0.9.10 on Windows 7 32bit
Issue: All Demeter apps (dathena.bat, dartemis.bat, etc.) will no longer
run as a user. Apps will on
Tian,
Thanks for these articles, although I think they (kind of) confirm what I
was saying before.
As you say, the Phys Rev article was taken at the O K edge, not the Cu K
edge, so of course it's going to probe O-C-Cu structure much more
effectively than using a Cu absorber. (Although that's not
Thanks Matt, this was helpful in directing my troubleshooting.
Somehow, the problem seemed to resolve itself today without my
intervention. So I'm again stumped, but I'm stumped with a perfectly
functional version of Demter again. Maybe recent Java updates changed
something, or some other softwa
Since R_eff is constant, surely all you need to do is multiply R_eff by the
uncertainty in alpha? That will be the uncertainty in delta_R and R_fit.
The program is only giving you statistically-derived uncertainty for the
values it fits; the user needs to determine how to propagate or otherwise
d
Hi Soma!
Google "S02 transferability site:http://millenia.cars.aps.anl.gov/"; and
you'll find lots of messages on the subject if you haven't already.
There's a post from Bruce on May 4 2010 where he writes:
Recent work from John Rehr's group has elaborated on this,
demonstrating that S02 is, in
Hi Chris,
Might be helpful also to link to the archived thread you're talking about.
http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2006-June/007048.html
Bruce might have to correct me on this, but if I remember right there were
individual-data-set R-factor and chi-square calculations at som
t's a
little weird.
I'm still pretty sure, as you say, the overall R-factor is the
statistically meaningful one.
-Jason
On Fri, Jan 25, 2013 at 11:01 AM, Jason Gaudet wrote:
> Hi Chris,
>
> Might be helpful also to link to the archived thread you're talking about.
>
>
And to do this, use the Artemis Plot dialog box to generate the chart you
want (e.g. the data and fit in magnitude R-space), click the "Save Next
Plot to File" button at the very bottom of the dialog box, and click the
correct plot button at the top (e.g. R). This lets you save the plot as an
ASCII
This list of alternatives is pretty near exhaustive:
http://alternativeto.net/software/originlab/
Although I personally use Origin.
On Tue, Mar 26, 2013 at 5:07 PM, Scott Calvin wrote:
> Hi Eva,
>
> Personally, I'm pretty happy with Pro Fit. It's a commercial product (like
> Origin) but is muc
Hi all,
Not a bug this time, but a feature that occasionally frustrates me.
Artemis does a sanity check prior to fitting, and if it detects a project
has two instances of the same Athena data group, it will refuse to fit the
new data. IME this is not a particularly helpful warning, and a major
h
Hi Ross,
The impression I get from this question (and it might be wrong) is that
you're very new to XAS and you're asking a question about a particular tool
for x-ray absorption spectroscopy prior to understanding what an x-ray
absorption spectrum actually is. If that's the case, this mailing li
Hi Qingyu,
Each Mo absorber contributes to the spectrum equally, so if you think you
have a good analysis that indicates x% of Mo scatterers are most similar to
Li2MoO3 and 100-x% are most similar to MoO3, those are simply atomic
percentages. All you have to do is convert the atomic% to mass% usi
It depends how you want to set up your guess-def-set parameters. For
argument I'll describe a system of BCC Mo metal and MoO3, where you want to
determine what fraction of Mo is in each.
My usual method is just to set each path as N=1, SO2=amp_O for Mo-O, and
N=1, SO2=amp_Mo for Mo-Mo.
Then, in
I assume you mean you "can't assign a [variable] to N."
It's a quirk of FEFF that the value of N for a path must be a number
(perhaps even an integer?) but amplitude may be any number or a variable.
For that reason it's typical (or at least common practice in my experience)
to leave N as 1 and def
Hi Pushkar,
Do you have a reliable source that tells you what Fe-O and Fe-S bond
distances and coordination your iron triflate should have?
I'm not familiar with iron triflate but I was under the impression Fe was
coordinated to the sulfonate through an oxygen? And if so, even if your
sample did
2:39 PM, Jason Gaudet
wrote:
> Hi Pushkar,
>
> Do you have a reliable source that tells you what Fe-O and Fe-S bond
> distances and coordination your iron triflate should have?
>
> I'm not familiar with iron triflate but I was under the impression Fe was
> coordinated to
Ian, your post gave me a bit of deja vu.
Bruce, that sounds very similar to a bug report I gave you (back when
Demeter was in alpha?) on Nov 3 2011. You might want to check your
personal Email, or I could forward a copy to the group. Even though it's
many versions ago this might be a different f
Some of us are blessed with Fourier eyes, others with QFS memory. :)
Honestly, I remembered because the event gave me an aversion to ever using
QFS in a large Artemis project, and when I saw a similar issue on the list
I recalled why I avoid QFS.
I think in the changelog you mentioned whatever y
Sample cell
Hi all,
I'm planning on some transmission-mode XAS with smaller than usual sample
tubes. I'm realizing I might be in danger of creating excessive
non-uniformity in my samples by having the beam size on the same order of
magnitude as the sample tube radius.
For example, let's say I w
ts of Io intensity and mu(E) reproducibility as a function of
slit width. While a bit of a bother, it's still worth it to keep our
sample prep simple and inexpensive.
Thanks,
Jason
On Thu, Jan 28, 2016 at 9:12 AM, Bruce Ravel wrote:
> On 01/27/2016 07:05 PM, Jason Gaudet wrote:
>
>> I&#
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