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<p class="xmsonormal" style="margin:0cm;margin-bottom:.0001pt;background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi Min,</span><span style="font-family:SimSun;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span style="font-family:SimSun;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">How are you calculating your F(Q)?</span><span style="font-family:SimSun;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span style="font-family:SimSun;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">It also looks like your restraints are probably locking your refinement in place at the moment. The way that you have applied the stretch potentials means that there cannot be any
large movements within the box, which implies that (apart from some small displacements) you are happy with your random configuration as a final output.</span><span style="font-family:SimSun;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span style="font-family:SimSun;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">I would suggest removing the stretch potentials entirely and introducing a site swapping command, and some Bragg data (if you have it), that way your model will move into a favourable
configuration more quickly. After that, you could think about introducing the potentials restraints.</span><span style="font-family:SimSun;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span style="font-family:SimSun;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">It would probably be worthwhile processing your F(Q) into real space data as well as this will give you more of an idea of local correlations in your material.</span><span style="font-family:SimSun;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span style="font-family:SimSun;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">All the best,</span><span style="font-family:SimSun;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Giles</span><span style="font-family:SimSun;color:#212121"><o:p></o:p></span></p>
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