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Re: [sdpd] Re: Publish or not publish dirty structures from powder data
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<p>Armel,<br>
<br>
one thing that occurs to me is to use a theoretical method (preferably <br>
DFT) to show that your structure make sense, especially if it is <br>
controversial. If you input the structure in a solid state DFT program <br>
that can do atom&cell coordinate optimization (e.g. VASP) and there is <br>
little drift from the structure you determined (and the energies make <br>
sense), it would be hard to argue that Rietveld refinement and DFT both <br>
got it wrong (and both in the same way). The way to address any <br>
(perceived) uncertainty in a structure determination is to gather <br>
additional independent evidence, I suppose.<br>
<br>
Take care<br>
Jaap<br>
<br>
Jaap N. Louwen<br>
Albemarle Catalysts Company BV<br>
Research Center Catalysts - dept. SMA<br>
PO box 37650<br>
1030 BE Amsterdam<br>
The Netherlands<br>
phone: +31 20 634 7486<br>
fax: +31 20 634 7653<br>
email: <a href="mailto:jaap.louwen%40albemarle.com";>jaap.louwen...@<wbr>albemarle.<wbr>com</a>,<br>
<br>
Armel Le Bail <<a href="mailto:armel.le_bail%40univ-lemans.fr";>armel.le_bail...@<wbr>univ-lemans.<wbr>fr</a>> <br>
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06/16/2009 09:28 AM<br>
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Re: [sdpd] Re: Publish or not publish dirty structures from powder data<br>
<br>
Dear Leonid,<br>
<br>
>My personal opinion: let's postpone publishing dirty structures till they <br>
<br>
>become clean.<br>
<br>
You may change that opinion when approaching retirement and<br>
having interesting dirty things in your drawers ;-).<br>
<br>
Moreover, dirty structures have the advantage to provide a lot of<br>
work to people wanting to clean them further.<br>
<br>
The kind of dirty things I am working on is for instance NaAlF4,<br>
a highly controversial compound since more than 50 years,<br>
having no less than 4 PDF cards, all incorrectly indexed.<br>
I have data in my drawer solved since 1991 but delayed<br>
publication expecting better results, in vain. Should I really<br>
continue to postpone publishing ? The last badly indexed<br>
PDF card is dated 1998. So, my duty is to provide finally<br>
a more or less correctly indexed one with the convincing<br>
argument provided by a more or less correct Rietveld<br>
refinement. Now, what will the reviewers position about<br>
that job, I can't say yet (see the thread "Comments on<br>
SDPD by anonymous reviewers").<br>
<br>
Best wishes to all with your SDPD attempts !<br>
<br>
Armel<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
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