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Re: [sdpd] calibration problems with Silicon+gsas
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<p>Ok, just as I thought.<br>
It is the wrong atom position. 0 0 0 has in the default <br>
origin setting a multiplicity of 16 and not 8. So put the <br>
Si on 1/8 1/8 1/8 and then all will work. Some additional <br>
remarks.<br>
<br>
1. Set POLA to 0.78989 because you have probably a primary <br>
monochromator, too.<br>
<br>
2. Set the wavelength to 1.54056<br>
<br>
3. Use the profile function 2<br>
<br>
4. Write an parameter file (using EXPGUI) for your Stadi P <br>
which also includes the GU, GV, GW, LX, and GY parameters <br>
refied for this sample. Only use these parameters.<br>
<br>
5. To get a meaningful Durbin-Watson factor your <br>
intensities are to high. For a cubic phase use maximum <br>
intensities in the order of 10000 (8000-10000) to get <br>
reasonable statistics and esd`s.<br>
<br>
6. Use difuse scattering for your background.<br>
<br>
Matthias Gottschalk<br>
<br>
On Tue, 10 Jun 2008 19:05:35 +0200<br>
"Lujun...@EKM" <<a href="mailto:jun.lu%40physik.uni-augsburg.de";>jun.lu...@physik.<wbr>uni-augsburg.<wbr>de</a>> wrote:<br>
> Hello again, everyone:<br>
> <br>
> i have just received a reply from Prof. Stephens, <br>
>indicating some problems about the attachment.<br>
> i am so sorry for this convenience, but i bet i did not <br>
>intend to do something bad.<br>
> <br>
> To solve this problem, i have created a public webpage <br>
>for my questions. If anyone still has interest please <br>
>visit:<br>
> <a href="http://www.physik.uni-augsburg.de/~lujun/";>http://www.physik.<wbr>uni-augsburg.<wbr>de/~lujun/</a><br>
> <br>
> Anyway, the attention raised by Prof. Stephens should be <br>
>heartly appreciated. :)<br>
> <br>
> <br>
>Faithfully<br>
> Jun Lu<br>
> ----------<br>
> Lst. Prof. Lijie Qiao<br>
> Department of Materials Physics and Chemistry<br>
> University of Science and Technology Beijing<br>
> 100083 Beijing<br>
> P.R. China<br>
> <a href="http://www.instrument.com.cn/ilog/handsomeland/";>http://www.instrume<wbr>nt.com.cn/<wbr>ilog/handsomelan<wbr>d/</a><br>
> <br>
> Lst. Prof. Loidl and Lunkenheimer<br>
> Experimental Physics V<br>
> Center for Electronic Correlations and Magnetism (EKM)<br>
> University of Augsburg<br>
> Universitaetsstr. 2<br>
> 86159 Augsburg<br>
> Germany<br>
> <a href="http://www.physik.uni-augsburg.de/exp5";>http://www.physik.<wbr>uni-augsburg.<wbr>de/exp5</a><br>
> <br>
> ----- Original Message ----- <br>
> From: Lujun...@EKM <br>
> To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.<wbr>com</a> <br>
> Cc: ep5 <br>
> Sent: Tuesday, June 10, 2008 5:09 PM<br>
> Subject: [sdpd] calibration problems with Silicon+gsas<br>
> <br>
> <br>
> Hello, crystallographical experts: <br>
> <br>
> i had never got a satisfying refinement solution for my <br>
>interesting materials, so i began to doubt our X-ray <br>
>device (STADI-P, STOE Company): was it capable of <br>
>structural refining or just not well calibrated? This is <br>
>the motivation for my calibration refining work. <br>
> The raw data was collected and can be easily indexed. i <br>
>was happy for a while, but when the refinement work was <br>
>tried, i became dispointed. Whatever i tried, the match <br>
>betrween raw data and calculation was always bad: there <br>
>were no calculation intensities in some positions where <br>
>should be, and in other positions also were there no <br>
>experimental peaks where should be. <br>
> Would anyone like to point out some reasons for such <br>
>situation? In particular, the most important question for <br>
>me is whether our STADI-P device suitable for refinement <br>
>experiments or not. If so, i have no choice but to throw <br>
>away all my previous refinement work. :( <br>
> <br>
> All the related files has been attached along with this <br>
>mail (raw data with raw format, gsas format and ascii <br>
>format; instrument data where parameters are estimated <br>
>using CMPR programme; one well-cited published CIF file <br>
>for silicon; and the hkl files after indexing with <br>
>PowderX). <br>
> <br>
> Your reply will be quite appreciated. <br>
> <br>
> <br>
> <br>
> Faithfully <br>
> Jun Lu <br>
> ---------- <br>
> Lst. Prof. Lijie Qiao <br>
> Department of Materials Physics and Chemistry <br>
> University of Science and Technology Beijing <br>
> 100083 Beijing <br>
> P.R. China <br>
> <a href="http://www.instrument.com.cn/ilog/handsomeland/";>http://www.instrume<wbr>nt.com.cn/<wbr>ilog/handsomelan<wbr>d/</a> <br>
> <br>
> Lst. Prof. Loidl and Lunkenheimer <br>
> Experimental Physics V <br>
> Center for Electronic Correlations and Magnetism (EKM) <br>
> University of Augsburg <br>
> Universitaetsstr. 2 <br>
> 86159 Augsburg <br>
> Germany <br>
> <a href="http://www.physik.uni-augsburg.de/exp5";>http://www.physik.<wbr>uni-augsburg.<wbr>de/exp5</a> <br>
> <br>
> <br>
> [Non-text portions of this message have been removed]<br>
> <br>
> <br>
> <br>
> <br>
> <br>
> [Non-text portions of this message have been removed]<br>
> <br>
<br>
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blockquote{margin: 0 0 0 4px;}
.replbq{margin:4}
-->
</style>
</head>
<!--~-|**|PrettyHtmlEnd|**|-~-->
</html><!--End group email -->
</x-html>