<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> Hi Victor, <o:p></o:p> <o:p> </o:p> Please can you send me a file list of the directory you are working in with the ‘ls -l’ command.<o:p></o:p> <o:p> </o:p> Also please can you run data2config on the .TBL file you have produce and send me a copy of its output.<o:p></o:p> <o:p> </o:p> The error on the mac looks like it is try to run gsas but you don’t have a copy in /Application/gsas/exe<o:p></o:p> <o:p> </o:p> 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.<o:p></o:p> <o:p> </o:p> 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. <o:p></o:p> <o:p> </o:p> Best wishes,<o:p></o:p> Matt <o:p></o:p> <o:p> </o:p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in"> From: Changhao Zhao <czhao1021@outlook.com> Date: Tuesday, December 10, 2019 at 8:59 AM To: "Poree Victor Alexis (PSI)" <victor.poree@psi.ch>, "rmcprofile-users@shadow.nd.rl.ac.uk" <rmcprofile-users@shadow.nd.rl.ac.uk> Subject: Re: [RMCProfile-users] get_gsas_bragg<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> Hi Victor,<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> 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.<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> Best,<o:p></o:p> </div> <div> Changhao<o:p></o:p> </div> <div class="MsoNormal" align="center" style="text-align:center"> <hr size="2" width="98%" align="center"> </div> <div id="divRplyFwdMsg"> From: rmcprofile-users <rmcprofile-users-bounces@shadow.nd.rl.ac.uk> on behalf of Poree Victor Alexis (PSI) <victor.poree@psi.ch> Sent: Tuesday, December 10, 2019 1:05 PM To: rmcprofile-users@shadow.nd.rl.ac.uk <rmcprofile-users@shadow.nd.rl.ac.uk> Subject: Re: [RMCProfile-users] get_gsas_bragg <o:p></o:p> <div> <o:p></o:p> </div> </div> <div> <div> 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@shadow.nd.rl.ac.uk on behalf of martin.dove@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@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@psi.ch<<a href="mailto:victor.poree@psi.ch">mailto:victor.poree@psi.ch</a>> > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: <<a href="https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.rmcprofile.org%2Fpipermail%2Frmcprofile-users%2Fattachments%2F20191205%2F59614cf3%2Fattachment.htm&data=02%7C01%7C%7Ccc6852120c3646dcdeac08d77d5398b2%7C569df091b01340e386eebd9cb9e25814%7C0%7C1%7C637115670313158045&sdata=Itr5bNiOIxvNEelGXmRk0sDITTb5nTFvskoF6xVdPfk%3D&reserved=0">https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.rmcprofile.org%2Fpipermail%2Frmcprofile-users%2Fattachments%2F20191205%2F59614cf3%2Fattachment.htm&data=02%7C01%7C%7Ccc6852120c3646dcdeac08d77d5398b2%7C569df091b01340e386eebd9cb9e25814%7C0%7C1%7C637115670313158045&sdata=Itr5bNiOIxvNEelGXmRk0sDITTb5nTFvskoF6xVdPfk%3D&reserved=0</a>> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: Screenshot 2019-11-12 at 15.17.28.png > Type: image/png > Size: 120710 bytes > Desc: Screenshot 2019-11-12 at 15.17.28.png > URL: <<a href="https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.rmcprofile.org%2Fpipermail%2Frmcprofile-users%2Fattachments%2F20191205%2F59614cf3%2Fattachment.png&data=02%7C01%7C%7Ccc6852120c3646dcdeac08d77d5398b2%7C569df091b01340e386eebd9cb9e25814%7C0%7C1%7C637115670313168037&sdata=eg9oBt0pyN7wL9KS8BA1yeYgicq4x8nxEV4XM7%2BVZyg%3D&reserved=0">https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.rmcprofile.org%2Fpipermail%2Frmcprofile-users%2Fattachments%2F20191205%2F59614cf3%2Fattachment.png&data=02%7C01%7C%7Ccc6852120c3646dcdeac08d77d5398b2%7C569df091b01340e386eebd9cb9e25814%7C0%7C1%7C637115670313168037&sdata=eg9oBt0pyN7wL9KS8BA1yeYgicq4x8nxEV4XM7%2BVZyg%3D&reserved=0</a>> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: Screenshot 2019-11-12 at 15.18.03.png > Type: image/png > Size: 85634 bytes > Desc: Screenshot 2019-11-12 at 15.18.03.png > URL: <<a href="https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.rmcprofile.org%2Fpipermail%2Frmcprofile-users%2Fattachments%2F20191205%2F59614cf3%2Fattachment-0001.png&data=02%7C01%7C%7Ccc6852120c3646dcdeac08d77d5398b2%7C569df091b01340e386eebd9cb9e25814%7C0%7C1%7C637115670313168037&sdata=iVEMvFI11P9LlE6St0GvanbfCZJ9M2YfodSaGkkZOTE%3D&reserved=0">https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.rmcprofile.org%2Fpipermail%2Frmcprofile-users%2Fattachments%2F20191205%2F59614cf3%2Fattachment-0001.png&data=02%7C01%7C%7Ccc6852120c3646dcdeac08d77d5398b2%7C569df091b01340e386eebd9cb9e25814%7C0%7C1%7C637115670313168037&sdata=iVEMvFI11P9LlE6St0GvanbfCZJ9M2YfodSaGkkZOTE%3D&reserved=0</a>> > _______________________________________________ > rmcprofile-users mailing list > rmcprofile-users@rmcprofile.org > <a href="https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.rmcprofile.org%2Fmailman%2Flistinfo%2Frmcprofile-users&data=02%7C01%7C%7Ccc6852120c3646dcdeac08d77d5398b2%7C569df091b01340e386eebd9cb9e25814%7C0%7C1%7C637115670313168037&sdata=Hy52EaGAK04sZPasBjJV%2Fxn0DnJUUoyBi%2F%2FGfh3IRi0%3D&reserved=0"> https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.rmcprofile.org%2Fmailman%2Flistinfo%2Frmcprofile-users&data=02%7C01%7C%7Ccc6852120c3646dcdeac08d77d5398b2%7C569df091b01340e386eebd9cb9e25814%7C0%7C1%7C637115670313168037&sdata=Hy52EaGAK04sZPasBjJV%2Fxn0DnJUUoyBi%2F%2FGfh3IRi0%3D&reserved=0</a> _______________________________________________ rmcprofile-users mailing list rmcprofile-users@rmcprofile.org <a href="http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users">http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users</a> _______________________________________________ rmcprofile-users mailing list rmcprofile-users@rmcprofile.org <a href="http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users">http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users</a><o:p></o:p> </div> </div> </div> </body> </html>