[RMCProfile-users] Bragg profile run time error

[Yuanpeng Zhang]

Hi Supriyo,

Concerning Bragg CW profile in RMCProfile, it is not about wrong format or parameters with input files. Rather it is that we do not support constant wavelength neutron peak profile functions in RMCProfile.

For sure, you can choose to use only neutron total scattering data for the fitting. In fact, there is no limitation about what data could be used for RMCProfile. You should choose what to use per needed.

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<mailto:zhangy3 at ornl.gov> | Web: https://www.iris2020.net<https://www.iris2020.net/>

From: Supriyo Majumder <supriyom at csr.res.in>
Date: Tuesday, December 15, 2020 at 12:59 AM
To: zyroc1990 at gmail.com <zyroc1990 at gmail.com>
Cc: rmcprofile-users at shadow.nd.rl.ac.uk <rmcprofile-users at shadow.nd.rl.ac.uk>, rmcprofile-users at rmcprofile.org <rmcprofile-users at rmcprofile.org>
Subject: Re: Bragg profile run time error
Dear Dr. Zhang,
 thanks for your reply.

For my system, I have refined long range Bragg profile using fullprof and GSASII, but I don't have Topas setup (it is not open access) for refinement.
I am very much interested to do RMCProfile analysis. Is there any other way to overcome this file format issue? If only the instrument file (.inst) is not in proper format, is it possible to edit the file by putting the values of profile shape parameters manually, so that RMCProfile can recognize it? Will it be possible for you to please send me (if you have) some example files for CW Neutron total scattering RMCProfile study. It would be really a great help for me.

Regarding to your question, I have CW neutron total scattering data, which is a convolution from nuclear Bragg+diffuse and magnetic diffuse contribution. Using RMCProfile I am want to probe mainly the diffuse scattering informations to understand effect of local disorder in the system. My another query is that, is it possible to fit only the neutron real space npdf data in RMCProfile (as in my case Bragg fitting encounters error)?

Please let me know your valuable suggestions.
Thanks.

With sincere regards,
Supriyo



________________________________
From: zyroc1990 at gmail.com
To: rmcprofile-users at shadow.nd.rl.ac.uk, rmcprofile-users at rmcprofile.org
Cc: "Supriyo Majumder" <supriyom at csr.res.in>, rmcprofile-users at shadow.nd.rl.ac.uk
Sent: Monday, December 14, 2020 6:48:10 PM
Subject: Re: Bragg profile run time error

Hi Supriyo,

I don’t think we are supporting GSAS I or II constant wavelength neutron peak shapes in terms of Bragg fitting in RMCProfile and that’s why it shows errors (as you can see in your terminal output, there is printed out a line `Using GSAS TOF profile 2`).

However, if you have Topas refinement setup, we do have support for that. Also, I am curious whether you have total scattering data as well for your RMC fitting, or Bragg is the only input data for the fitting?

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<mailto:zhangy3 at ornl.gov> | Web: https://www.iris2020.net<https://www.iris2020.net/>

From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk>
Date: Monday, December 14, 2020 at 5:20 AM
To: rmcprofile-users at rmcprofile.org <rmcprofile-users at rmcprofile.org>
Cc: Supriyo Majumder <supriyom at csr.res.in>, rmcprofile-users at shadow.nd.rl.ac.uk <rmcprofile-users at shadow.nd.rl.ac.uk>
Subject: [RMCProfile-users] Bragg profile run time error
Dear all,
I am a beginner in RMCProfile. I am analyzing constant wavelength neutron total scattering data. In tutorial all the examples are for TOF data. Whoever, following the tutorial I have setup RMCProfile (latest v6.7.8) starting configuration for my system using GSASII. During RMCProfile run the Bragg calculations stopped suddenly with a massage (please find attached screenshot).

Please suggest me the solution to overcome this error. Thanks.

With sincere regards,
Supriyo

Regards,
____________________________________________________________________

SUPRIYO MAJUMDER,
Senior research fellow,
Thin Film Magnetism Group,
SVSM/PLD lab.,
UGC-DAE CSR INDORE,
Khandwa Road, University campus, Indore,
M.P. 452001, India.
Lab. Ext. No. 335, 115.
( [ mailto:majumder.supriyo1993 at gmail.com | majumder.supriyo1993 at gmail.com ] , [ mailto:supriyom at csr.res.in | supriyom at csr.res.in ] )

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