<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
Hi Changhao,<br>
<br>
Not sure whether your problem has been solved. But if not, could you
please send me a copy of your attachment since I couldn't get it via
the mailing list for some reason? Thank you!<br>
<br>
Cheers,<br>
Yuanpeng<br>
<div class="moz-signature">
<br>
<b>Dr. Yuanpeng Zhang</b><br>
Postdoctoral Research Associate<br>
Chemical and Engineering Materials Division<br>
Neutron Science Directorate<br>
<br>
Oak Ridge National Laboratory<br>
1 Bethel Valley Road<br>
Bldg. 8600, Room C-509-C, Mailstop 6454<br>
Oak Ridge, TN 37831-6475<br>
Mobile | 865-335-4818<br>
Email | <a href="mailto:zhangy3@ornl.gov" target="_top">zhangy3@ornl.gov</a>
| Web | <a href="http://aipeng1990.life">aipeng1990.life</a></div>
<div class="moz-cite-prefix">On 09/03/2018 08:47 AM, Changhao Zhao
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SN4PR0801MB3678889ED6762874C1E5770BA10C0@SN4PR0801MB3678.namprd08.prod.outlook.com">
<pre wrap="">Dear all,
I have a problem fitting the X-ray Bragg profile.
My system is PMN-PT. Following is what I did:
First, I did a Rietveld refinement using EXPGUI. After I got a fairly good fit, I processed the Bragg data using "get_gsas_bragg", and exported the .cif file of the refined model. Then, I created a 16x16x16 RMC model with the command "data2config" using the .cif file.
Next, I created the main data file, and I put the experimental files, the Bragg files, the rmc6f file and the main data file in a folder. The problem arose when I run rmcprofile for zero seconds to see the initial fit. The calculated Bragg profile has an offset in the x-axis with respect to the experimental data. It is weird that the initial model can fit with the experimental data well in the GSAS refinement but has an offset in the RMC refinement.
The files I used are attached here. Can anyone help me with this problem?
Thanks,
Changhao
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <a class="moz-txt-link-rfc2396E" href="http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20180903/335ba3a6/attachment.html"><http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20180903/335ba3a6/attachment.html></a>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PMNPT100K.rar
Type: application/octet-stream
Size: 206814 bytes
Desc: PMNPT100K.rar
URL: <a class="moz-txt-link-rfc2396E" href="http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20180903/335ba3a6/attachment.obj"><http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20180903/335ba3a6/attachment.obj></a>
_______________________________________________
rmcprofile-users mailing list
<a class="moz-txt-link-abbreviated" href="mailto:rmcprofile-users@rmcprofile.org">rmcprofile-users@rmcprofile.org</a>
<a class="moz-txt-link-freetext" href="http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users">http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users</a>
</pre>
</blockquote>
<br>
</body>
</html>