11 Apr
2011
11 Apr
'11
6:33 p.m.
Dear IFEFFIT Members, I have a strange problem with FEFF calculation. I am not sure if I made some mistakes in FEFF of input file, or FEFF did not handle it well. For Oxygen paths calculated with FEFF in Artemis by 3 input files, the results for O are supposed to be close, but I got a big difference, when I transform them into r space(k 2.5~10,kweight=2 in attachment). There are three input files for FEFF: #1, 6O only on xyz axis #2, + 1P besides 6O #3, + 6P besides 6O For O, #2 and #3 are close(almost same), but #1 is much bigger. (It would make sense to me if #1 #2 are close.) Thank a lot. Best, Jack Song
