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[sdpd] Re: Optimizing optimization

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      <p>Hi,<br>
<br>
Continuing on this optimization story with considerations<br>
probably due to the high temperatures during August.<br>
<br>
Discussing recently with an expert in optimizing those<br>
inaccurate crystal structures refined from powder data,<br>
telling that he had to re-optimize everything because<br>
an ultimate set of Rietveld refinement cycles taking<br>
account of the sycos parameter had slightly changed the<br>
cell parameters, this remembered me that the opimization<br>
experts are not structure predictors.<br>
<br>
Structure predictors predict everything, including the<br>
cell parameters.<br>
<br>
I you have confidence in your optimizations and think they<br>
are better than experimental results, why wanting to use<br>
absolutely the cell parameters obtained from measurements ?<br>
<br>
And if the cell parameters obtained from optimization<br>
are so wrong, how and why to be so confident in the optimized<br>
atomic coordinates ?<br>
<br>
Best,<br>
<br>
Armel<br>
<br>
</p>

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