[RMCProfile-users] get_gsas_bragg

Tue Dec 10 16:29:23 GMT 2019

Hi Victor,

Please can you send me a file list of the directory you are working in with the ‘ls -l’ command.

Also please can you run data2config on the .TBL file you have produce and send me a copy of its output.

The error on the mac looks like it is try to run gsas but you don’t have a copy in /Application/gsas/exe

On windows it looks like there is a problem with the .hst file and finding the bragg data you should have written to the .LST file in stage 5 of the Appendix A instructions.  Unfortunately the order you do things does matter, so if gsas has been run since your ran hstdmp you will need to run it again and to be safe it is probably best to move the existing .LST file or delete it if you don’t need it.

It is better to use data2config if you can prepare your files ahead of time, if not get_gsas_bragg can run gsas for you but it is older and doesn’t always work depending on how the files are setup.

Best wishes,
Matt

From: Changhao Zhao <czhao1021 at outlook.com>
Date: Tuesday, December 10, 2019 at 8:59 AM
To: "Poree Victor Alexis (PSI)" <victor.poree at psi.ch>, "rmcprofile-users at shadow.nd.rl.ac.uk" <rmcprofile-users at shadow.nd.rl.ac.uk>
Subject: Re: [RMCProfile-users] get_gsas_bragg

Hi Victor,

Actually, I have encountered the same problem as yours. An alternative solution is to edit the .bragg file manually. You can refer to the format of the .bragg file in the RMCProfile manual. Then extract each data point of your XRD pattern, and output a .bragg file containing all the data points (this can be easily done by MATLAB). Hope this helps you.

Best,
Changhao
________________________________
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> on behalf of Poree Victor Alexis (PSI) <victor.poree at psi.ch>
Sent: Tuesday, December 10, 2019 1:05 PM
To: rmcprofile-users at shadow.nd.rl.ac.uk <rmcprofile-users at shadow.nd.rl.ac.uk>
Subject: Re: [RMCProfile-users] get_gsas_bragg

Hello,

That's what I used to get the .back, .inst etc. But it did not generate a .bragg.

Best,

Victor

On 10.12.19, 12:53, "rmcprofile-users on behalf of Martin Dove" <rmcprofile-users-bounces at shadow.nd.rl.ac.uk on behalf of martin.dove at qmul.ac.uk> wrote:

    Why don’t you use data2config to do it?

    Best wishes

    Martin

    > On 5 Dec 2019, at 16:47, Poree Victor Alexis (PSI) <victor.poree at psi.ch> wrote:
    >
    > Dear all,
    >
    > I am setting up the starting files to begin my RMCProfile simulation.
    >
    > I have used GSAS to fit the data (obtained on GEM) under windows (the Mac version is not cooperating). I have generated the .back, .inst etc using the RMCProfile tools. However I cannot obtain the .bragg. I tried using the get_gsas_bragg command but I get the following errors in both Mac and windows (see attachment).
    >
    > What should I do to solve this and get starting with the RMC?
    >
    > Best regards,
    >
    > Victor Porée
    > ----------------------------
    > Laboratory for Neutron Scattering and Imaging (LNS)
    > Paul Scherrer Institut
    > WHGA 142
    > Forschungsstrasse 111
    > 5232 Villligen PSI
    > Phone: +41 56 310 36 23
    > victor.poree at psi.ch<mailto:victor.poree at psi.ch>
    >
    >
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