On 10/30/2013 10:55 AM, Georges Siddiqi wrote:
*1) Critical - Trying to add single scattering paths of arbitrary
lengths. This used to work with an older version of the program, but
now, no matter what I do, when I add a single scattering path with any
length, the program crashes*
This has
This is a valid point, as was Chris's response.
When Atoms reads crystal data (which your cif file is -- it has two
molecular units in a triclinic P -1 unit cell) it assigns unique
potentials, then makes a rhmoboid out of unit cells which is big
enough to completely enclose a sphere if radius
On 10/30/2013 11:40 AM, Georges Siddiqi wrote:
Regarding your suggestions, I'm a bit unclear how I can implement this
in Artemis. Is this approach similar to one of your papers:
http://scitation.aip.org/content/aip/journal/jap/94/1/10.1063/1.1581344
where you relate the nanoparticle
Hi George,
I spent some time on airplanes this week working on this problem,
which proved to be deeper than I originally thought. I think I have a
solution that will work (as opposed to last week's solution that
didn't work!) but I need to do some more testing because the solution
touches a
dear listhost,
I would like to use Artemis/Atoms to simulate EXAFS of a crystalline
material with significant defects that include additional atoms to the unit
cell.
Can I simulate this material without making a new cif file? Ideally, I
would be able to input a DFT-optimized model cluster as xyz
Hi Carl,
You can always use symmetry P1 and specify every atom in the unit cell
in the atoms input.
That can be tedious for a large unit cell, but is achievable.
-R.
On 10/31/2013 11:09 AM, Carl Brozek wrote:
dear listhost,
I would like to use Artemis/Atoms to simulate EXAFS of a
Hi Carl:
Yes, you can do that and start with a FEFF input file if you know the
coordinates of all the atoms that you need in your model. After you edit
the FEFF input file, you can simply start from there bypassing the atoms
portion of the model building.
Carlo
On Thu, 31 Oct 2013, Carl
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
Carl,
See
https://speakerdeck.com/bruceravel/modeling-non-crystalline-samples
particularly the bit on slides 11 and 12.
The bottom line is that Atoms is *a* starting point, not *the*
starting point. It is just one way of making input data for Feff, not
the only way.
B
On 10/31/2013 12:09
Rene,
Support for the software is done via the Ifeffit Mailing List. This
and all other questions should be asked in that forum.
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
please note that I am CCing my answer to the mailing list. All
follow-up discussion should be on the
Hi Rene, Bruce,
I pulled this merge request. With the fixed code, I verified on
Fedora 15 x86_64 that I could install PGPLOT and ifeffit with
sudo sh ./PGPLOT_install
./configure
make
sudo make install
This is with gcc 4-6 series for x86_64. That is, I think this should
work for you now.
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