[RMCProfile-users] [EXTERNAL] Issue with multiple scattering paths - EXAFS

[Zhang, Yuanpeng]

Hi Martin,

If you can share your relevant files including the whole RMC folder and also files for preparing EXAFS inputs with myself, I can help having a look and get back to you. If the problem is general, I will also post it here.

Here is my email: zhangy3 at ornl.gov, or, zyroc1990 at gmail.com

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, 3:28 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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