[RMCProfile-users] Bragg profile run time error

[Supriyo Majumder]

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: [ mailto:zhangy3 at ornl.gov | 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 | mailto:majumder.supriyo1993 at gmail.com ] | majumder.supriyo1993 at gmail.com ] , [ [ mailto:supriyom at csr.res.in | mailto:supriyom at csr.res.in ] | supriyom at csr.res.in ] ) 

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