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<p class="MsoNormal">Dear all<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks to the replies to my emails last week. I am still struggling up the learning curve with GSAS-II.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have done two of the tutorials with GSAS-II so I am now returning to some of my own data, recently collected for me on I11 at diamond light source. I had done a reasonable refinement using laboratory XRD data here in Sheffield, I am now
trying this refinement with synchrotron data to get a better refined crystal structure. My FULLPROF refinement of these data was reasonably good but not great, as I wasn’t sure of some of the peak width terms to use for I11. I knew with GSAS I could include
an instrument parameter file which would hopefully give me a better starting model for the peak width terms.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Two questions.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Is it possible to refine some peak asymmetry terms in the peak width parameters in GSAS-II?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">My synchrotron data is on a synthetic mineral sample with tetrahedrally coordinated silicate framework structure. I wish to put in Si-O bond restraints. I know that there should be 4 Si-O bonds per tetrahedrally coordinates silicon, each
bond should be about 1.61 angstroms in length. However, when I add restraints not all of the silicon atoms have 4 Si-O bond restraints calculated, some only have 3 or 2 Si-O bond restraints? Is there some way of manually adding restraints? My previous FULLPROF
refinement had 4 Si-O bond length restraints per Si, is it possible to import restraints from a FULLPROF input file?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks in advance<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Dr. Tony Bell<o:p></o:p></p>
<p class="MsoNormal">Senior X-ray Technician<o:p></o:p></p>
<p class="MsoNormal">Materials and Research Engineering Institute<o:p></o:p></p>
<p class="MsoNormal">Sheffield Hallam University<o:p></o:p></p>
<p class="MsoNormal"><span lang="EN">City Campus<br>
Howard Street<br>
Sheffield<br>
S1 1WB<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN"><a href="mailto:Anthony.Bell@shu.ac.uk">Anthony.Bell@shu.ac.uk</a><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN">0114 </span>225 3401<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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