[RMCProfile-users] [EXTERNAL] Fitting data from SAED

Stenz, Christian stenz at physik.rwth-aachen.de
Tue Jun 29 16:07:42 BST 2021

Hi Yuanpeng,

Firstly, thanks for the advice.

I have some issues preparing the .xray file by myself as I don’t know how it is set up. If I understood it correctly, the .xray file describes the x-ray atomic form factor with nine parameters per element each.
What do the nine numbers specified behind each element in the .xray file exactly refer to? I can’t seem to find a documentation about this, neither in the manual nor the tutorial.


Von: Yuanpeng Zhang <zhangy3 at ornl.gov>
Gesendet: Dienstag, 29. Juni 2021 15:00
An: rmcprofile-users at shadow.nd.rl.ac.uk
Cc: rmcprofile-users at rmcprofile.org; Stenz, Christian <stenz at physik.rwth-aachen.de>
Betreff: Re: [EXTERNAL] [RMCProfile-users] Fitting data from SAED

Hi Christian,

There are several things on top of my head,

  1.  You may want to manually prepare the .xray file to put in the atomic form factors for electron diffraction.

  1.  You can use `XRAY_RECIPROCAL_SPACE_DATA` in this case, given that you transform the input data to allowed format. You can refer to RMCProfile manual for the definition of various formats and I don't think it will be difficult to transform in between those formats. But please feel free to let me know if you have issues with the transformation.

  1.  Also, you may want to read the section of RMCProfile manual about `XRAY_RECIPROCAL_SPACE_DATA` where you can find that we only need to provide the reciprocal space data and RMCProfile can do the Fourier transformation internally and do the fitting in real space automatically if specified to do that. Again, if any issues, please feel free to let me know.



Dr. Yuanpeng Zhang
Neutron Scattering Scientist
Spallation Neutron Source

Oak Ridge National Laboratory
1 Bethel Valley Rd. Oak Ridge, TN 37830, US
Mobile: +1(865)335-4818
Email: zhangy3 at ornl.gov<https://link.getmailspring.com/link/36835A59-6E0F-489A-994E-5C74EF8FCD20@getmailspring.com/0?redirect=mailto%3Azhangy3%40ornl.gov&recipient=c3RlbnpAcGh5c2lrLnJ3dGgtYWFjaGVuLmRl> | Web: https://www.iris2020.net/<https://link.getmailspring.com/link/36835A59-6E0F-489A-994E-5C74EF8FCD20@getmailspring.com/1?redirect=https%3A%2F%2Fwww.iris2020.net%2F&recipient=c3RlbnpAcGh5c2lrLnJ3dGgtYWFjaGVuLmRl>
On Jun 17 2021, at 6:40 am, Stenz, Christian via rmcprofile-users <rmcprofile-users at shadow.nd.rl.ac.uk> wrote:
Hi all,

I would like to fit my real space and reciprocal space data obtained from TEM selective area electron diffraction (SAED) on amorphous GeTe samples. I don't know much about the backend computations regarding the x-ray/neutron atomic form factors in RMCProfile (of course I had to utilise the electron atomic form factors to calculate F(Q) and D(r)), but should there be any issues when supplying the normalised functions in both real and reciprocal space? I.e.:


> FILENAME :: GeTe_asd.DrN

> DATA_TYPE :: D(r) normalised

> FIT_TYPE :: D(r) normalised


> END_POINT :: 1000


> WEIGHT :: 0.0050


NEUTRON_RECIPROCAL_SPACE_DATA :: 1 %% here I declare NEUTRON data instead of XRAY data since one cannot choose the normalised data type in XRAY_RECIPROCAL_SPACE_DATA

> FILENAME :: GeTe_asd.FqN

> DATA_TYPE :: F(Q) normalised

> FIT_TYPE :: F(Q) normalised


> END_POINT :: 1341


> WEIGHT :: 0.0050




Thank you in advance for any kind of feedback!

Best regards,


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