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Re: [sdpd] calibration problems with Silicon+gsas
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<p>Hi experts: <br>
<br>
Thank the advice from Prof. Smrcok. Surely, i have will to fix the problem, as soon as it is possible. <br>
<br>
About your second comment, although i have not got the reasons clearly yet, the fact is that origin selection took a great role in such a case. Maybe some other experts can explain why. i am also waiting for the interpretation and references/pictures will be quite appreciated. <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: Lubomir Smrcok <br>
To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.<wbr>com</a> <br>
Sent: Tuesday, June 10, 2008 8:15 PM <br>
Subject: Re: [sdpd] calibration problems with Silicon+gsas <br>
<br>
<br>
Hi, <br>
we have been using Stoe Stadi_P for 16 years and have never encountered <br>
problems with positioning. My advice for you is to read <br>
technical manual, part calibration ... Second, changing the origin of a <br>
spgr can hardly change indicated positions of the Bragg diffractions, so <br>
there is not the problem ... <br>
lubo <br>
<br>
On Tue, 10 Jun 2008, Lujun...@EKM wrote: <br>
<br>
> Hello, All: <br>
> <br>
> Thanks to the suggestion from Prof. Gottschalk, i took (1/8,1/8,1/8) origin instead of (0,0,0). It is much improved and it shows the calibration sample has no problem, but current match cannot be better enough. <br>
> <br>
> Nevertheless, whether the device's state was suitable for refinement analysis or not is still unclear, and i still doubt whether the peakshapes produced by the device can be well descriped by type-3 parameters. <br>
> Moreover, i am also doubting whether this rough parameters, as shown in the webpage, are somehow reproducible for other materials when all the measurement conditions are the same. <br>
> <br>
> The discussion webpage has been updated, please see more pictures via: <br>
> <a href="http://www.physik.uni-augsburg.de/~lujun/";>http://www.physik.<wbr>uni-augsburg.<wbr>de/~lujun/</a> <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: Matthias Gottschalk <br>
> To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.<wbr>com</a> <br>
> Sent: Tuesday, June 10, 2008 6:58 PM <br>
> Subject: Re: [sdpd] calibration problems with Silicon+gsas <br>
> <br>
> <br>
> In spacegroup F d 3- m there a 2 origins. <br>
> Put the Si on 1/8 1/8 1/8 instead of 0 0 0. <br>
> <br>
> The Stadi P is a brilliant instrument (curved Ge <br>
> monochromator, PSD). We use it (2 of them) in conjunction <br>
> with GSAS now for 14 years without problems. However some <br>
> crystallographic knowledge helps when doing Rietveld <br>
> refinements. <br>
> <br>
> Matthias Gottschalk <br>
> <br>
> On Tue, 10 Jun 2008 17:09:03 +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, crystallographical experts: <br>
> > <br>
> > i had never got a satisfying refinement solution for <br>
> >my 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. <br>
> >i 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>
> <br>
> [Non-text portions of this message have been removed] <br>
> <br>
> <br>
<br>
<br>
<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
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font-size: 77%;
}
#ygrp-sponsor #ov{
padding: 6px 13px;
background-color: #e0ecee;
margin-bottom: 20px;
}
#ygrp-sponsor #ov ul{
padding: 0 0 0 8px;
margin: 0;
}
#ygrp-sponsor #ov li{
list-style-type: square;
padding: 6px 0;
font-size: 77%;
}
#ygrp-sponsor #ov li a{
text-decoration: none;
font-size: 130%;
}
#ygrp-sponsor #nc{
background-color: #eee;
margin-bottom: 20px;
padding: 0 8px;
}
#ygrp-sponsor .ad{
padding: 8px 0;
}
#ygrp-sponsor .ad #hd1{
font-family: Arial;
font-weight: bold;
color: #628c2a;
font-size: 100%;
line-height: 122%;
}
#ygrp-sponsor .ad a{
text-decoration: none;
}
#ygrp-sponsor .ad a:hover{
text-decoration: underline;
}
#ygrp-sponsor .ad p{
margin: 0;
}
o{font-size: 0; }
.MsoNormal{
margin: 0 0 0 0;
}
#ygrp-text tt{
font-size: 120%;
}
blockquote{margin: 0 0 0 4px;}
.replbq{margin:4}
-->
</style>
</head>
<!--~-|**|PrettyHtmlEnd|**|-~-->
</html><!--End group email -->
</x-html>