<div dir="rtl"><div dir="ltr">Hi</div><div dir="ltr">Regarding " Issues with sequential refinement (Nick Weadock)", I also had similar problem. </div><div dir="ltr">In May 15 2017 I wrote to gsas ii digest:</div><div dir="ltr"><br></div><div dir="ltr">=========</div><div dir="ltr"><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed;direction:ltr"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt">Dear everyone</span></div><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed;direction:ltr"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt">I try to do sequential refinement for Sc-doped TiO2 while in-situ heated at 25-1200C temperature range, total of 33 histograms.</span></div><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed;direction:ltr"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt">As a function of temperature I have different lattice parameters, ratio of anatase / rutile and crystallite size/microstrains.</span></div><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed;direction:ltr"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt">I tried to refine them at that sequence usin GSAS-II.</span></div><p style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed;direction:ltr" dir="LTR"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt"> <span lang="EN" style="font-family:"times new roman",serif;font-size:10pt">After working on lattice parameters (DXX, hydrostatic/elastic strain terms) I tried to refine the ratio of anatase / rutile and/or crystallite size/microstrains and got a "Sequential refinement error" message:</span></span></p><p style="line-height:normal;unicode-bidi:embed;direction:ltr" dir="LTR"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt">Invalid metric tensor</span></p><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed;direction:ltr"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt">Cell/Dij refinement not advised</span></div><p style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed;direction:ltr" dir="LTR"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt"> </span></p><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed;direction:ltr"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt">Sometimes I can't get the Sequential results, although I "see" that the DXX have different values.</span></div><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed;direction:ltr"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt">Even if I manage to get the results on table, I can't get them in graph as lattice parameters (instead I get DXX)</span></div><p style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed;direction:ltr" dir="LTR"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt"> </span></p><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed;direction:ltr" dir="LTR"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt">Best regards, <br></span></div><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed" dir="ltr"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt">Victor</span></div><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed" dir="ltr"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt"><div dir="ltr"><br></div><div dir="ltr">=========</div></span></div><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed" dir="ltr"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt"><br></span></div><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt">Eventually I had to restart the calculations in order to make them work properly, not sure what went wrong. In fact some of these '<font face="Arial">sequential refinement ' worked fine, some wasn't good. The problem was that I always use the former values of the refinement to the next pattern's refinement. </font></span></div><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt"><font face="Arial">I had 33 diffractions patterns from RT to 1200C. I divided them into 2 separate <font face="Times New Roman">'</font><font face="Arial">sequential refinement ', but eventually I repeated all of them manually.</font></font></span></div><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt"><font face="Arial">I have to mention that I did these <font face="Times New Roman"> '</font>sequential refinements' 3-4 months ago, using older versions of GSAS-II. Maybe it got better. Also I was less experienced with GSAS-II :)</font></span></div><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed"><span lang="EN" style="font-size:10pt"><br></span></div><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed"><span lang="EN" style="font-size:10pt">Hope it will help </span></div><div style="line-height:normal;margin-top:0cm;margin-bottom:0pt;unicode-bidi:embed"><span lang="EN" style="font-family:"times new roman",serif;font-size:10pt"><font face="Arial">Victor</font> </span></div></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div dir="ltr">2017-11-15 20:00 GMT+02:00 <span dir="ltr"><<a href="mailto:gsas-ii-request@aps.anl.gov" target="_blank">gsas-ii-request@aps.anl.gov</a>></span>:</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send GSAS-II mailing list submissions to<br>
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Today's Topics:<br>
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1. Issues with sequential refinement (Nick Weadock)<br>
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Message: 1<br>
Date: Tue, 14 Nov 2017 15:25:43 -0800<br>
From: Nick Weadock <<a href="mailto:nweadock@caltech.edu">nweadock@caltech.edu</a>><br>
To: <a href="mailto:gsas-ii@mailman.aps.anl.gov">gsas-ii@mailman.aps.anl.gov</a><br>
Subject: [GSAS-II] Issues with sequential refinement<br>
Message-ID:<br>
<<a href="mailto:CAO0QVOqyfUmnPMTwp18VmbEaskxV-gssaC-hO_EAQzaybt77Jw@mail.gmail.com">CAO0QVOqyfUmnPMTwp18VmbEaskxV<wbr>-gssaC-hO_EAQzaybt77Jw@mail.<wbr>gmail.com</a>><br>
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Hi,<br>
<br>
I am having some issues with a sequential refinement in GSAS. I have been<br>
following along with the tutorial here:<br>
<a href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SeqRefine/SequentialTutorial.htm" target="_blank" rel="noreferrer">https://subversion.xray.aps.<wbr>anl.gov/pyGSAS/Tutorials/<wbr>SeqRefine/SequentialTutorial.<wbr>htm</a><br>
to limited success.<br>
<br>
Previously, I had trouble getting the phase fractions to sum to 1. I would<br>
put the "wildcard" constraint in as stated in the tutorial, but the phase<br>
fractions still would not sum to 1 after the refinement. I re-did the<br>
tutorial and got it to work, however.<br>
<br>
I am trying the tutorial again, but have been running into the following<br>
exception: 'invalid metric tensor \n cell/Dij refinement not advised' I did<br>
not run into this problem previously.<br>
<br>
Has anyone had experience with similar issues in sequential refinement? I<br>
am trying to perform sequential refinement of my own data, but had the same<br>
issues with the phase fractions. A colleague performed a sequential<br>
refinement on the same data but the phase fractions worked out fine for<br>
them.<br>
<br>
I am using the most up to date version of GSAS-II. Any help would be<br>
greatly appreciated,<br>
--<br>
Nick Weadock<br>
PhD Candidate, Materials Science<br>
California Institute of Technology<br>
1200 E California Blvd, Pasadena, CA 91125<br>
MC 138-78<br>
x2520<br>
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