etreff: Re: [Ifeffit] Ifeffit Question
Hi Nicholas,
On Wed, Oct 7, 2020 at 10:02 PM Nicholas Weingartz
mailto:nicholasweingartz2...@u.northwestern.edu>>
wrote:
Hello List,
I'm having a strange problem with my EXAFS fits in Artemis in which they seem
to fly off at higher k. I was having tr
Hi Nicholas,
On Wed, Oct 7, 2020 at 10:02 PM Nicholas Weingartz <
nicholasweingartz2...@u.northwestern.edu> wrote:
> Hello List,
>
> I'm having a strange problem with my EXAFS fits in Artemis in which they
> seem to fly off at higher k. I was having trouble with background fitting
> a particular
Hello List,
I'm having a strange problem with my EXAFS fits in Artemis in which they
seem to fly off at higher k. I was having trouble with background fitting
a particularly messy data set and I wanted more control over this so I used
the program PySpline to fit the background after I did the res
Dear Falk
You cannot treat this with a crystallography point of view. In this structure,
the two sites are basically the same crystallographically and so you will get
nowhere by swapping them and generating a new calculation. You must generate a
cluster first and then manually swap atoms around
Hi Falk,
These pages may help:
http://cars.uchicago.edu/ifeffit/FAQ/FeffitModeling?highlight=%28doping%29#How_do_I_handle_doped_materials.3F_Why_doesn.27t_Atoms_handle_doped_materials.3F
http://cars.uchicago.edu/ifeffit/Doped
http://cars9.uchicago.edu/~ravel/software/doc/Atoms/Atoms/node4.html#
Dear Matt, dear community
thank you for your fast reply!
I am not sure, if I understand you correctly. I tried what you suggested, but
the result is just the same. I will try to give some more insight:
Our binary system is bcc (pm-3m), there is one atom on the position (0,0,0)
and another one
Hi Falk,
On Tue, Aug 7, 2012 at 8:42 AM, Meutzner, Falk wrote:
> Dear IFEFFIT Community,
>
> is there a way to calculate the spectrum for chemically disordered systems?
> We have a simple binary bcc structure. It crystallises either in
> superstructure (CsCl) or chemically disordered (W type) wit
Dear IFEFFIT Community,
is there a way to calculate the spectrum for chemically disordered systems? We
have a simple binary bcc structure. It crystallises either in superstructure
(CsCl) or chemically disordered (W type) with both atoms randomly taking part
of either (0,0,0) or (0.5,0.5,0.5).
