Hi Feng, Thanks for your reply. I've already tried to increase the broadening, but that results in spectra with a resolution worse than that of the experimental results. Regards, Lena Feng Wang wrote:
Hi Lena,
It is no suprising to see the change of the fine structure near the edge within a cluster of that size, because of the long mean free path of the photoelectron.
You used a broadening of 0.2eV in your FEFF input, which should give you more details than your experiments.
Good luck,
Feng
Dear all,
I have a question regarding the convergence of XANES calculations. I'm currently focusing on the O-K edge of perovskite oxides, in particular SrTiO3 and found that there are still fine-structure changes for large (9.5Å) clusters. Attached is my *.inp file for the 9.5Å cluster and a summary of the XANES for increasing cluster sizes from 6.5Å to 9.5Å. You can see that there are still significant changes as the cluster size is increased from 8.5 to 9.5Å. In particular, I find a double peak feature in the first 5eV after the edge onset, which is not observed experimentally. Do you have any suggestions how to obtain a better convergence?
Secondly, if you compare the simulated XANES with experimental results (see attachment: EELS STO.png), I'm not able to match all three main peaks, even by scaling the energy scale. Are the deviations I'm seeing within the accuracy of FEFF or do I need to improve my *.inp file?
Best regards, Lena
--------------------------------- Lena Fitting Kourkoutis E13 Clark Hall Cornell University Applied and Engineering Physics Ithaca, NY 14853
phone: 607-255-0654 e-mail: lf56@cornell.edu ---------------------------------
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-- --------------------------------- Lena Fitting Kourkoutis E13 Clark Hall Cornell University Applied and Engineering Physics Ithaca, NY 14853 phone: 607-255-0654 e-mail: lf56@cornell.edu ---------------------------------