[RMCProfile-users] Using RMCProfile to fit magnetic scattering

Yuanpeng Zhang zyroc1990 at gmail.com
Mon Mar 15 03:43:23 GMT 2021

Hi Paromita,

I think the error you mentioned are not specifically related to magnetic fitting in RMCProfile. Instead, it is something to do with using Bragg data in RMCProfile, no matter whether we have magnetic contribution or not. I suggest you go through the exercises provided with RMCProfile package so you can get familiar with what files are needed if we want to fit Bragg data in RMCProfile (again, no matter whether we have magnetic contribution or not).

Specifically concerning magnetic fitting, here follows I put a link to a working example coming from my published paper (https://doi.org/10.1103/PhysRevB.100.014419),


If any issues, please feel free to let me know.


Dr. Yuanpeng Zhang
Computational Instrument Scientist
Oak Ridge National Laboratory (ORNL)
On 3/14/2021 10:41:03 PM, Paromita Mukherjee via rmcprofile-users <rmcprofile-users at shadow.nd.rl.ac.uk> wrote:
Dear RMCProfile users,

I am trying to use RMCProfile (v6.7.8) to fit the nuclear and magnetic scattering data for my sample. I have edited the .dat file to add the parameters for magnetism and created a spin.cfg file according to the manual but cannot get RMCProfile to run. Error is 'samplename.hkl' not found.

Would it be possible to share an example file for magnetism for the most recent version?

Thanking you,
Yours sincerely,

Research Associate
Dr Siân Dutton's group
Quantum Matter
Cavendish Laboratory
University of Cambridge
JJ Thomson Avenue

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