[RMCProfile-users] Issue with multiple scattering paths - EXAFS
Zhang, Yuanpeng
zyroc1990 at gmail.com
Sun Oct 11 02:08:07 BST 2020
Hi Martin,
I grabbed the files you sent me offline and ran RMC with it but I did not see any issues with the results, at least no `NaN`s in my output.
I suppose you were using another version of RMCProfile than mine. For your reference, I am using the latest one downloaded from our website:
https://sourceforge.net/projects/rmcprofile/files/Version_6.7.8/
If still any issues, please let me know.
Cheers
Yuanpeng
--
Dr. Yuanpeng Zhang
Computational Instrument Scientist
Spallation Neutron Source
Oak Ridge National Laboratory
1 bethel valley road, Oak Ridge, TN 37830, US
Mobile: +1(865)-335-4818
Email: zhangy3 at ornl.gov | Web: https://www.iris2020.net <https://www.iris2020.net/>
On 10/8/20, 3:25 AM, "rmcprofile-users on behalf of Martin Schon via rmcprofile-users" <rmcprofile-users-bounces at shadow.nd.rl.ac.uk on behalf of rmcprofile-users at shadow.nd.rl.ac.uk> wrote:
Hi RMC community,
I'm trying to use RMC profile to model EXAFS data of amorphous and nanocrystalline metal oxides (NiOx, MoOx). RMCprofile works quite well for amorphous materials where I only use single scattering paths, but for the nanocrystalline materials I need to include multiple scattering paths.
However, as soon as I try to include any multiple scattering paths, the chi^2 and the calculated EXAFS show up as NAN. So I'm guessing that there is a zero hidden somewhere for an expected value, but I've checked all the input files and they (as far as I can tell) look like they're supposed to (compared to the tutorial files).
Has anyone run into this problem and is there a solution?
Thank you already!
Cheers,
Martin
(Sorry if this question has already been posted, I just couldn't find anything in the archives)
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