Hi Hashem,<br><br>Atoms doesn&#39;t handle the occupancy data in the CIF file. See this page for more info:<br><br><a href="http://cars9.uchicago.edu/iffwiki/FAQ/FeffitModeling#head-b273ecfd19542ec82ea031bbcc57ff8861fc11f9">http://cars9.uchicago.edu/iffwiki/FAQ/FeffitModeling#head-b273ecfd19542ec82ea031bbcc57ff8861fc11f9</a><br>

<br>I assume you see a message like this one that I see:<br><br>&nbsp;&nbsp;&nbsp; This warning indicates a problem in the Atoms list.&nbsp; For some<br>
&nbsp;&nbsp;&nbsp; reason you have atoms that are separated by than 0.93 Angstroms<br>
&nbsp;&nbsp;&nbsp; (or 1.75 Rydberg).<br>
<br>If you look on the Atoms tab in Artemis when you open the CIF file, you should see that the co-ordinates<br>for Mg and Al are all 0.00000 ; i.e., all Atoms sees is that they are in the same place.<br><br>Bruce, here&#39;s two bug reports:<br>
<br>1. The warning message above is missing the word &quot;less&quot;, as in &quot;separated by _less_ than 0.93 Angstroms&quot;<br>2. It&#39;s an extensive message but doesn&#39;t mention this kind of problem.<br><br>If you want to drive yourself mad with interface stuff, you could catch and highlight these errors on input and disable the controls they affect until the input is corrected. A tricky part of that is making sure the user knows what the highlighting means and has a clue about how to fix the error without - say - throwing up a talking paperclip. A sort of &quot;heavy tooltip&quot; (&quot;lead balloon&quot;?) could be shown - placed so as not to obscure the relevant controls - with a brief message, a way to get to the more help, and dismissal button. An automatic fade out might be nice, not sure. So long as the bad input exists, there should be a way to get the message back, like mousing over the highlighted input or the disabled controls. I don&#39;t know of any cross-platform toolkit that makes that kind of thing easy.<br>
<br>Cheers,<br>Greg<br><br><br><br><div class="gmail_quote">On Thu, Dec 18, 2008 at 10:04 PM, Hashem Stietiya <span dir="ltr">&lt;<a href="mailto:mstiet2@lsu.edu">mstiet2@lsu.edu</a>&gt;</span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">









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<p>Hello!</p>

<p>&nbsp;</p>

<p>I was using Artemis to run feff and generate paths from
hydrotalcite. However, it failed to run and an error message indicated that
there is something wrong with the crystallographic data. I used the
crystallographic data of hydrotalcite from different sources, but encountered
the same problem. Can you please help identify the problem and run feff? </p>

<p>&nbsp;</p>

<p>Please find attached the crystallographic data for
hydrotalcite.</p>

<p>&nbsp;</p>

<p>I appreciate your help.</p>

<p>&nbsp;</p>

<p>Regards,</p>

<p>Hashem Stietiya</p>

<p>Louisiana State University </p>

<p>&nbsp;</p>

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