Re: [Ifeffit] Ifeffit Digest, Vol 89, Issue 17

2010-07-28 Thread Jatinkumar Rana
Hello Darek, Thank you so much for your reply. Yes, i can rely on model, we have performed reitveld refinement to get the crystallographic data. To my knowledge, there should not be any other phases. Your suggestion is quite right. Somehow, i have to constrain my parameters (to reduce the

[Ifeffit] Case of nonequivalent multiple atomic sites of absorbing atoms

2010-07-28 Thread Jatinkumar Rana
Dear Users, Since long, i was trying to understand the physical meaning of term Delta E0 and S02 in EXAFS equation. I have little bit of idea about both of them. for example, S02 is element specific and it is transferable between samples (if we consider same absorbing atom). However, I am

[Ifeffit] ODP: Ifeffit Digest, Vol 89, Issue 17

2010-07-28 Thread Zajac, Dariusz A.
Hi Rana, in the simple approximation E0 can be connected to electronic configuration of ion, in your situation (but I can only guess) ions can have different E0's (Fe, Mn), but in the first step I would keep one E0 value for each ion (one E0 for O, one for Fe, etc), especially that you are

Re: [Ifeffit] Case of nonequivalent multiple atomic sites of absorbing atoms

2010-07-28 Thread Matt Newville
Dear Rana, Delta E0 is a shift in the Energy origin of k, that is where k=0. For the experimental data, this was chosen empirically (and so somewhat arbitrarily) from the measured data. For the FEFF calculation, it was chosen at the calculated absorption threshold (lowest available electronic

Re: [Ifeffit] Case of nonequivalent multiple atomic sites of absorbing atoms

2010-07-28 Thread Scott Calvin
Hi Rana, Currently, S02 is usually described as being due to the relaxation of the other electrons in an atom when a core electron is removed, resulting in incomplete overlap of initial and final states. This appears to be a fairly good description, as careful experiments show good

Re: [Ifeffit] updating Athena in Windows 7

2010-07-28 Thread Matt Newville
Hi Todd, On Mon, Jul 26, 2010 at 3:39 PM, Monson, Todd tmon...@sandia.gov wrote: On Saturday, while starting up Athena, I was informed that there was an update to Athena available.  I tried installing the update but failed.  I am afraid this is due to some user permission issue in windows 7.