2014 08:44:51 -0400
From: Bruce Ravel bra...@bnl.gov
To: XAFS Analysis using Ifeffit ifeffit@millenia.cars.aps.anl.gov
Subject: Re: [Ifeffit] possible bug in Atoms
Message-ID: 534fccc3.9010...@bnl.gov
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
On 04/03/2014 02:19 AM, Matt Frith
On 04/03/2014 02:19 AM, Matt Frith wrote:
I think I may have found a possible bug with the stand-alone version of
(D) Atoms. If I generate an inp file in atoms, save it and then try and
run feff on it later, Atoms crashes without attempting the calculation.
However, if I load that same input
Hi Matt,
Sorry I have been slow to respond. I've been in meetings all day long
since Wednesday. I'll take a look at the problem over the weekend or
early next week and let you know what I find.
B
On 04/03/2014 02:19 AM, Matt Frith wrote:
I think I may have found a possible bug with the
Dear All,
I think I may have found a possible bug with the stand-alone version of (D)
Atoms. If I generate an inp file in atoms, save it and then try and run
feff on it later, Atoms crashes without attempting the calculation.
However, if I load that same input file in (D)Artemis it will run
Many years back, when FEFF stopped being free, I was told that the decision was
not Rehr's but forced by the university. Blame them.
It's always easier and more pleasant for us to blame faceless university
beauraucrats than scientists anyway :-)
I agree that FEFF input is broken. This was,
Hi Matthew,
On Thu, Mar 28, 2013 at 11:04 AM, Matthew Marcus mamar...@lbl.gov wrote:
Many years back, when FEFF stopped being free, I was told that the decision
was not Rehr's but forced by the university. Blame them.
It's always easier and more pleasant for us to blame faceless university
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 forget whether the issue
is high-Z scatterer
Some users do have FEFFx (x6l) on their own, so it would be useful to prepare
Artemis/Demeter/Larch... for them and provide
methods for using higher versions if an executable is present.
What does the multipole self-energy do? Is that the thing that requires the
dielectric response? As you
As I just mentioned to Matt, this conversation is NOT moot because a
significant fraction of users have bought access.
I wonder if it would be possible to make some sort of 'crippleware' version of
FEFF(6) which ONLY runs from within DemLarchTemis?
That might make the UW folks a little more
Hi,
I ran updater for Demeter 0.9.15. I was using Artemis to calculate paths
for Bi L3 in Bi2Te3. I saw now the option of using both (FEFF 6 and FEFF 8
style) for atoms. Previously, I was using only available option of FEFF6
style. When I tried to run atoms selecting FEFF 8, it generated atoms
Hi Matthew,
On Tue, 26 Mar 2013, 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 forget whether the
issue is high-Z scatterer or
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