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:
How can i combine this results meaningful? You said: >You will then be able to import the first path of each calculation into 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 and > The outputs need to be summed over all the inequivalent positions. > > Carlo Can you explain it please a little bit more in details? best regards, Eckhard _______________________________________________ Ifeffit mailing list [email protected] http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
