[Ifeffit] Peakfit tool - determination of width

2013-02-22 Thread Gudrun Lisa Bovenkamp
Hey Bruce, I was wondering how the width in the peak fitting tool of Athena is connected to the real data. What I mean is: A gaussian peak with a width of 1 (eV ?) seems to have a FWHM of 2 eV. Is it possible that you mean with the Gaussians (...) are unit normlized (...) the width is actually

[Ifeffit] Look for paper about WL

2013-01-29 Thread Gudrun Lisa Bovenkamp
Dear all, I need reference (paper) to say that WL refers to anti-bonding orbitals and in the same context that pre-edge refers to bonding orbitals. Is there any paper that can help me? Thanks, Lisa ___ Ifeffit mailing list

Re: [Ifeffit] more bugs in atoms?

2011-05-27 Thread Gudrun Lisa Bovenkamp
Hi George, I cannot understand how you got this atoms.inp file where the core is stated to be Co1 and there is only Fe. So, I cannot confirm the crystal structure from a database. My problem is solved. I understood that the ATOMS program implemented in Arthemis and ATOMS 2.5 have some bugs

Re: [Ifeffit] more bugs in atoms?

2011-05-13 Thread Gudrun Lisa Bovenkamp
Hi George, thanks for responding. I sure imported the same structural information into atoms and the crystal structure program. Lisa Hi Lisa, I'm not very familiar with PbSO4, so I'm not sure if I can help, but your email immediately brought some questions to mind. First, did you

[Ifeffit] Linear Combination Fitting - More Questions

2008-07-17 Thread Gudrun Lisa Bovenkamp
Hi everyone, I just learned that before Athena there was no such program to check on all combinations, so it was not that confusing - or just more work? I think this feature of Athena is very good tool, but when I really do not know what is in my sample how can it help? I try to answer it