Hi Eckhard: On Fri, 29 Feb 2008, s440697@stud.uni-goettingen.de wrote:
Hi, my normal proceeding is (for example Na_2 SO_4) to calculate with an atom-cluster of this substance with lots of atoms an lots of sulfur. I chose one as the absorber and make one single feff-run. But when i do this for all sulfur atoms consecutively (because in experiment every sulfur absorbs the x-rays of course) i have lots of single results in my several folders. Now the question:
You will then be able to import the first path of each calculation into
How can i combine this results meaningful? You said: the >model. Where can i find the first paths? paths.dat, list.dat or feffNNNN.dat? And what do you mean with "import into the model"? Which model? Sorry, but i worked only with the command-line based FEFF 8.4
The original answer I gave was for EXAFS fitting using Artemis. There, the individual was asking how to use the first shell paths from the two inequivalent positions in crystal structure to develop a model for EXAFS. My impression from your message was that you are more interested in doing XANES calculations with FEFF (perhaps I misunderstood...). For the XANES calculations, you get output files with density of states and other information. In order to obtain something that will simulate the experimental data that you obtain, you need to add all of these contributions together and then apply a Fermi function to properly simulate an edge. There is probably a lot more that can be done but I am not an expert there. For this kind of calculation, Artemis doesn't really help, command line invocation of FEFF8.4 is the only thing to do.
Can you explain it please a little bit more in details?
The bottom line is that I was answering what I percieved to be two different questions, one EXAFS, the other XANES. If I was incorrect, please let me know. Cheers, Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Special Projects, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre@iit.edu http://www.iit.edu/~segre segre@debian.org