[RMCProfile-users] .inst file by GSAS2

Thu Jul 7 17:29:07 BST 2022

Hi Paul (& others),
The current version of GSAS-II is v5306. I strongly recommend keeping it up to date as many things change and that line number points at something not relevant to RMCProfile. I do see the negative ZERO issue (line 2691); I can fix that now. I suppose ZERO was refined as a stand in for sample displacement which isn’t understood by RMCProfile (normally ZERO = 0.0). The Scale factor issue may have arisen because it may have changed when a major flaw in GSAS-II was fixed with regard to variable (& maybe oddly) stepped data. It should be refined in RMCProfile in any event (see check box for this). NB: oddly stepped data may cause issues in RMCProfile; it may expect constant stepped data.
Any other GSAS-II Issues, please let me know directly.
Best,
Bob

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From: Cuillier, Paul M. via rmcprofile-users<mailto:rmcprofile-users at shadow.nd.rl.ac.uk>
Sent: Thursday, July 7, 2022 10:54 AM
To: miyazaki.reona at nitech.ac.jp <miyazaki.reona at nitech.ac.jp><mailto:miyazaki.reona at nitech.ac.jp>; rmcprofile-users at rmcprofile.org<mailto:rmcprofile-users at rmcprofile.org>
Cc: Cuillier, Paul M.<mailto:cuillier.1 at buckeyemail.osu.edu>
Subject: Re: [RMCProfile-users] .inst file by GSAS2

Hi Reona,

I will add that there are a couple issues I encounter when using GSAS-II prepares .bragg and .inst files for X-ray data, at least as of GSAS-II version 4770.

1. The sign of the zero shift in the .inst file is opposite.

2. The Bragg scale factor is the third number in the header of the .bragg file. The value GSAS-II writes is a factor of 4 too large, probably because of line 2488 in the same GSASIIpwd.py file Bob referenced.

Best,
Paul

-----Original Message-----
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> On Behalf Of Von Dreele, Robert B. via rmcprofile-users
Sent: Thursday, July 7, 2022 9:17 AM
To: miyazaki.reona at nitech.ac.jp <miyazaki.reona at nitech.ac.jp> <miyazaki.reona at nitech.ac.jp>; rmcprofile-users at rmcprofile.org
Cc: Von Dreele, Robert B. <vondreele at anl.gov>
Subject: Re: [RMCProfile-users] .inst file by GSAS2

Dear Reona,
The nice thing about GSAS-II is that you can look at the code. In GSASIIpwd.py are the setup utilities for RMCProfile. Lines 2675-2686 are what made the contents of the .inst file. You have mostly correctly identified the items; they are:
'1'
'BANK'
'wavelength','100.*Zero','Polariz.','0'
'U','V','W'
'X','Y','0.0'
'0.0','0.0,'0.0'
3 blank lines

The '1', '0' & '0.0' entries are unused placeholders; GSAS-II 'Z' is not used in RMCProfile. Your 'Y' value is quite large; there must be a lot of "mustrain" broadening in your sample. Perhaps that is part of the reason for doing RMCProfile & moving atoms will sort it out. I can't see your attachments (I get warnings about it being "unsafe") so I can't comment.
Best,
Bob

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From: Reona Miyazaki via rmcprofile-users<mailto:rmcprofile-users at shadow.nd.rl.ac.uk>
Sent: Thursday, July 7, 2022 6:01 AM
To: rmcprofile-users at rmcprofile.org<mailto:rmcprofile-users at rmcprofile.org>
Cc: miyazaki.reona at nitech.ac.jp<mailto:miyazaki.reona at nitech.ac.jp>
Subject: [RMCProfile-users] .inst file by GSAS2

Dear all

I am a beginner of RMCProfile 6.7.9 user and now performing RMC simulation using Xray F(Q) data.

My question is about .inst file.

Several parameters are found in .inst file, but I cannot clearly understand which parameters indicate U, V, W, X, Y, Z etc..

At first, I have performed Rietveld analysis by GSAS II for making the initial structure for RMC.

After that, the initial configuration file (.rmc6f) and 5 sets of files (.bragg, .dat, .back, .xray and .inst) required for RMC were created by GSAS II.

Using these dataset, I have started RMC.

But, even for the initial Bragg data(without any movement of atoms), the large difference was observed between the experimental and calculated data.

The results were attached. The two legends (Calculated and Experiment) are opposite, though I don't know the reason...

The calculated data does not reproduce the experimental data(left), although the Rietveld results (right) seem to be reasonable.

I have checked .inst file(below).

1(Bank?)

1(?)

   0.20240(wave length)   0.07129(scale?)    0.9590(Polariz.)         0(?)

   20.000(U)   -12.000(V)     4.172(W)

   1.518(X??)   103.298(Y??)     0.000(Z??)

   0.000(??)     0.000(??)     0.000(??)

1.0(??)

It seems UVW values are the same with those derived by Rietveld analysis.

But X and Y are slightly changed and I cannot find Z and SH/L values anywhere in .inst file.

The profile parameters have been changed during the creation of .inst file by GSAS II.

I consider this is one of the origins that Bragg data cannot be reproduced by RMCProfile.

In addition, the last triplet "0.000" values are completely unclear.

It seems "1.0" should be added at the end of line of .inst file.

Please tell me the meanings of the parameters in .inst file and the proper way to reproduce the Bragg peaks in RMCProfile.

Best regards

Reona Miyazaki

Physical Science and Engineering,

Graduate School of Engineering,

Nagoya Institute of Technology

Gokiso-cho, Showa-ward, Nagoya city, Aichi 466-8555, Japan

tel:+81-52-735-5505

mail:miyazaki.reona at nitech.ac.jp <mailto:miyazaki.reona at nitech.ac.jp>

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