<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">As a beginner, I’d personally recommend you stick to the old school GSAS+EXPGUI as you learn the ropes. There are a range of fantastic tutorial videos for GSAS that you can watch (with associated notes) at: <a href="http://www.aps.anl.gov/Xray_Science_Division/Powder_Diffraction_Crystallography/" class="">http://www.aps.anl.gov/Xray_Science_Division/Powder_Diffraction_Crystallography/</a><div class=""><div class=""><br class=""></div><div class="">The ‘recipes’ at <a href="http://www.aps.anl.gov/Xray_Science_Division/Powder_Diffraction_Crystallography/5ParametersRecipes/5ParametersRecipes.pdf" class="">http://www.aps.anl.gov/Xray_Science_Division/Powder_Diffraction_Crystallography/5ParametersRecipes/5ParametersRecipes.pdf</a> are also well worth perusing. Also, try googling ‘GSAS tutorials’ - you’ll be amazed at how many great resources are out there:</div><div class=""><br class=""></div><div class=""><a href="https://community.dur.ac.uk/john.evans/topas_workshop/gsas_y2o3riet.htm" class="">https://community.dur.ac.uk/john.evans/topas_workshop/gsas_y2o3riet.htm</a></div><div class=""><br class=""></div><div class=""><a href="http://www.cins.ca/cpdw/files/2007/gsas_cpdw_2007_workshop.pdf" class="">http://www.cins.ca/cpdw/files/2007/gsas_cpdw_2007_workshop.pdf</a></div><div class=""><br class=""></div><div class="">Good luck - and remember Stephen’s Law: a Rietveld refinement is never perfected, merely abandoned.</div><div class=""><div class="">
<span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">-- <br class="">Dr Nik Reeves-McLaren<br class=""><br class="">XRD Research Facility Manager / Departmental Radiation Protection Supervisor<br class="">Department of Materials Science and Engineering<br class="">University of Sheffield<br class="">Sir Robert Hadfield Building<br class="">Portobello Street<br class="">Sheffield, S1 3JD<br class="">(+44)114 222 6013</div></span>
</div>
<br class=""><div><blockquote type="cite" class=""><div class="">On 9 Sep 2014, at 18:00, <a href="mailto:gsas-ii-request@aps.anl.gov" class="">gsas-ii-request@aps.anl.gov</a> wrote:</div><br class="Apple-interchange-newline"><div class="">Send GSAS-II mailing list submissions to<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span><a href="mailto:gsas-ii@mailman.aps.anl.gov" class="">gsas-ii@mailman.aps.anl.gov</a><br class=""><br class="">To subscribe or unsubscribe via the World Wide Web, visit<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii<br class="">or, via email, send a message with subject or body 'help' to<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>gsas-ii-request@mailman.aps.anl.gov<br class=""><br class="">You can reach the person managing the list at<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>gsas-ii-owner@mailman.aps.anl.gov<br class=""><br class="">When replying, please edit your Subject line so it is more specific<br class="">than "Re: Contents of GSAS-II digest..."<br class=""><br class=""><br class="">Today's Topics:<br class=""><br class=""> 1. Simulated Data Sets (Caleb Hustedt)<br class=""> 2. Re: Simulated Data Sets (Toby, Brian H.)<br class=""> 3. Re: Simulated Data Sets (Robert Von Dreele)<br class=""><br class=""><br class="">----------------------------------------------------------------------<br class=""><br class="">Message: 1<br class="">Date: Mon, 8 Sep 2014 14:56:34 -0400<br class="">From: Caleb Hustedt <chustedt@gmail.com><br class="">To: gsas-ii@mailman.aps.anl.gov<br class="">Subject: [GSAS-II] Simulated Data Sets<br class="">Message-ID:<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span><CAMi7id+0p0qO74Okk8Qe4hMhy7qzGEWgacqXJBZnaMTHr0T-Pw@mail.gmail.com><br class="">Content-Type: text/plain; charset="utf-8"<br class=""><br class="">Hi,<br class=""><br class="">I am new to both GSAS and GSAS-II. I am trying to simulate an x-ray dataset<br class="">for textured Magnesium. I know how to create a simulated dataset in GSAS<br class="">using POWPREF and GENLES. However, I do not know how to simulate a dataset<br class="">in GSAS-II or where the corresponding options are for POWPREF or GENLES.<br class="">How do you simulate a diffraction pattern using GSAS-II? Is there any good<br class="">documentation that I missing? Any help would be appreciated.<br class=""><br class="">Thank you,<br class=""><br class="">Caleb Hustedt<br class=""><br class="">-- <br class="">Caleb Hustedt<br class="">Ph.D. Candidate<br class="">Department of Materials Science and Engineering<br class="">Johns Hopkins University<br class="">-------------- next part --------------<br class="">An HTML attachment was scrubbed...<br class="">URL: <http://mailman.aps.anl.gov/pipermail/gsas-ii/attachments/20140908/5d9b7682/attachment-0001.html><br class=""><br class="">------------------------------<br class=""><br class="">Message: 2<br class="">Date: Mon, 8 Sep 2014 19:27:42 +0000<br class="">From: "Toby, Brian H." <toby@anl.gov><br class="">To: Caleb Hustedt <chustedt@gmail.com><br class="">Cc: "gsas-ii@mailman.aps.anl.gov" <gsas-ii@mailman.aps.anl.gov><br class="">Subject: Re: [GSAS-II] Simulated Data Sets<br class="">Message-ID: <279D789A-00C2-46CA-84AE-A8545FC9E0B7@anl.gov><br class="">Content-Type: text/plain; charset="windows-1252"<br class=""><br class="">Caleb,<br class=""><br class=""> You are correct that this needs a tutorial ? someday! The process of simulating a pattern is similar to setting up a refinement. However, for a dataset, on the import/powder data menu you will see a simulate option.<br class=""><br class=""> You probably will want to keep the histogram instrument and sample parameters unchanged from their defaults, but will want to change the ones on the Phase/Data tab.<br class=""><br class=""> There is no powpref in GSAS-II. Use the Calculate/Refine option to compute the simulated pattern.<br class=""><br class="">Brian<br class=""><br class="">On Sep 8, 2014, at 1:56 PM, Caleb Hustedt <chustedt@gmail.com<mailto:chustedt@gmail.com>> wrote:<br class=""><br class="">Hi,<br class=""><br class="">I am new to both GSAS and GSAS-II. I am trying to simulate an x-ray dataset for textured Magnesium. I know how to create a simulated dataset in GSAS using POWPREF and GENLES. However, I do not know how to simulate a dataset in GSAS-II or where the corresponding options are for POWPREF or GENLES. How do you simulate a diffraction pattern using GSAS-II? Is there any good documentation that I missing? Any help would be appreciated.<br class=""><br class="">Thank you,<br class=""><br class="">Caleb Hustedt<br class=""><br class="">--<br class="">Caleb Hustedt<br class="">Ph.D. Candidate<br class="">Department of Materials Science and Engineering<br class="">Johns Hopkins University<br class="">_______________________________________________<br class="">GSAS-II mailing list<br class="">GSAS-II@mailman.aps.anl.gov<mailto:GSAS-II@mailman.aps.anl.gov><br class="">https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii<br class=""><br class="">********************************************************************<br class="">Brian H. Toby, Ph.D. office: 630-252-5488<br class="">Senior Physicist/Section Head for Scientific Software<br class="">Advanced Photon Source<br class="">9700 S. Cass Ave, Bldg. 401/B4192 work cell: 630-327-8426<br class="">Argonne National Laboratory<br class="">Argonne, IL 60439-4856 e-mail: brian dot toby at anl dot gov<br class="">********************************************************************<br class="">"We will restore science to its rightful place, and wield technology's wonders... We will harness the sun and the winds and the soil to fuel our cars and run our factories... All this we can do. All this we will do."<br class=""><br class="">-------------- next part --------------<br class="">An HTML attachment was scrubbed...<br class="">URL: <http://mailman.aps.anl.gov/pipermail/gsas-ii/attachments/20140908/3594b9c9/attachment-0001.html><br class=""><br class="">------------------------------<br class=""><br class="">Message: 3<br class="">Date: Mon, 8 Sep 2014 16:34:43 -0500<br class="">From: Robert Von Dreele <vondreele@aps.anl.gov><br class="">To: "Toby, Brian H." <toby@anl.gov>, Caleb Hustedt<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span><chustedt@gmail.com><br class="">Cc: "gsas-ii@mailman.aps.anl.gov" <gsas-ii@mailman.aps.anl.gov><br class="">Subject: Re: [GSAS-II] Simulated Data Sets<br class="">Message-ID: <540E20F3.3080002@aps.anl.gov><br class="">Content-Type: text/plain; charset="windows-1252"; Format="flowed"<br class=""><br class="">Caleb,<br class="">I'd only add that GSAS-II makes simulated patterns the same way as GSAS <br class="">in that you need to choose a scale factor (see Sample Parameters) and <br class="">suitable background (see Background). A bit of trial & error might be <br class="">needed to get something sensible. NB: do set the number of cycles=0; <br class="">otherwise GSAS-II will refine to your simulation!<br class="">Bob<br class="">On 9/8/2014 2:27 PM, Toby, Brian H. wrote:<br class=""><blockquote type="cite" class="">Caleb,<br class=""><br class=""> You are correct that this needs a tutorial ? someday! The process of <br class="">simulating a pattern is similar to setting up a refinement. However, <br class="">for a dataset, on the import/powder data menu you will see a simulate <br class="">option.<br class=""><br class=""> You probably will want to keep the histogram instrument and sample <br class="">parameters unchanged from their defaults, but will want to change the <br class="">ones on the Phase/Data tab.<br class=""><br class=""> There is no powpref in GSAS-II. Use the Calculate/Refine option to <br class="">compute the simulated pattern.<br class=""><br class="">Brian<br class=""><br class="">On Sep 8, 2014, at 1:56 PM, Caleb Hustedt <chustedt@gmail.com <br class=""><mailto:chustedt@gmail.com>> wrote:<br class=""><br class=""><blockquote type="cite" class="">Hi,<br class=""><br class="">I am new to both GSAS and GSAS-II. I am trying to simulate an x-ray <br class="">dataset for textured Magnesium. I know how to create a simulated <br class="">dataset in GSAS using POWPREF and GENLES. However, I do not know how <br class="">to simulate a dataset in GSAS-II or where the corresponding options <br class="">are for POWPREF or GENLES. How do you simulate a diffraction pattern <br class="">using GSAS-II? Is there any good documentation that I missing? Any <br class="">help would be appreciated.<br class=""><br class="">Thank you,<br class=""><br class="">Caleb Hustedt<br class=""><br class="">-- <br class="">Caleb Hustedt<br class="">Ph.D. Candidate<br class="">Department of Materials Science and Engineering<br class="">Johns Hopkins University<br class="">_______________________________________________<br class="">GSAS-II mailing list<br class="">GSAS-II@mailman.aps.anl.gov <mailto:GSAS-II@mailman.aps.anl.gov><br class="">https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii<br class=""></blockquote><br class="">********************************************************************<br class="">Brian H. Toby, Ph.D. office: 630-252-5488<br class="">Senior Physicist/Section Head for Scientific Software<br class="">Advanced Photon Source<br class="">9700 S. Cass Ave, Bldg. 401/B4192 work cell: 630-327-8426<br class="">Argonne National Laboratory<br class="">Argonne, IL 60439-4856 e-mail: brian dot toby at anl dot gov<br class="">********************************************************************<br class="">"We will restore science to its rightful place, and wield technology's <br class="">wonders... We will harness the sun and the winds and the soil to fuel <br class="">our cars and run our factories... All this we can do. All this we <br class="">will do."<br class=""><br class=""><br class=""><br class="">_______________________________________________<br class="">GSAS-II mailing list<br class="">GSAS-II@mailman.aps.anl.gov<br class="">https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii<br class=""></blockquote><br class="">-------------- next part --------------<br class="">An HTML attachment was scrubbed...<br class="">URL: <http://mailman.aps.anl.gov/pipermail/gsas-ii/attachments/20140908/d0f2f374/attachment-0001.html><br class=""><br class="">------------------------------<br class=""><br class="">_______________________________________________<br class="">GSAS-II mailing list<br class="">GSAS-II@mailman.aps.anl.gov<br class="">https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii<br class=""><br class=""><br class="">End of GSAS-II Digest, Vol 46, Issue 1<br class="">**************************************<br class=""></div></blockquote></div><br class=""></div></div></body></html>