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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Dear Ling Zhang,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">I’m fairly certain (I hope someone else will weigh in if I’m incorrect) that the number in the “intermediate save” line means that these output files should
only be produced every 400000 generated atomic moves. Obviously this is not working in your case, but I can’t think of an obvious reason. Perhaps you could send me the files you are using and I can have a look? Please send them to
<a href="mailto:helen.playford@stfc.ac.uk">helen.playford@stfc.ac.uk</a> as I don’t think the list likes attachments.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best wishes,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Helen<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> rmcprofile-users [mailto:rmcprofile-users-bounces@rmcprofile.org]
<b>On Behalf Of </b>zhangling<br>
<b>Sent:</b> 18 July 2014 04:16<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> [RMCProfile-users] Using BVS constraint in RMCProfile<o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><o:p> </o:p></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:navy">Dear all,</span><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""><o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""> <o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:navy">I am using RMCprofile to fit high energy X-ray diffraction data. I use BVS constraint. When the program is running, there comes
lots of bvs files. About 3 files per second.</span><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""><o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""> <o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:navy"> For example " file name_bvs_0002", " file name_bvs_0003", " file name_bvs_0004"....
</span><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""><o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""> <o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:navy">I have changed the last two rows of .bvs file (shows below) but it doesn't work. How to resolve this problem?
</span><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""><o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""> <o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif"">400000 // "intermediate save"<o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif"">200000 // "neighbour list update"<o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""> <o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""> <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="color:navy">Thanks in advance</span><o:p></o:p></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:silver">2014-07-17
</span><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""><o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Sylfaen","serif";color:black">Ling Zhang
<o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><strong><span style="font-size:10.0pt;font-family:MingLiU">发件人：</span></strong><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""> Mostafa Saad
<o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><strong><span style="font-size:10.0pt;font-family:MingLiU">发送时间：</span></strong><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""> 2014-07-07 16:58:58
<o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><strong><span style="font-size:10.0pt;font-family:"MS Gothic"">收件人：</span></strong><span style="font-size:10.0pt;font-family:"Verdana","sans-serif"">
<a href="mailto:rmcprofile-users@rmcprofile.org">rmcprofile-users@rmcprofile.org</a>
<o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><strong><span style="font-size:10.0pt;font-family:"MS Gothic"">抄送：</span></strong><span style="font-size:10.0pt;font-family:"Verdana","sans-serif"">
<o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><strong><span style="font-size:10.0pt;font-family:"MS Gothic"">主</span></strong><strong><span style="font-size:10.0pt;font-family:MingLiU">题：</span></strong><span style="font-size:10.0pt;font-family:"Verdana","sans-serif"">
[RMCProfile-users] Using RMCProfile For X-ray Data of AmorphousMaterials <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:14.0pt;font-family:"Cambria","serif"">Dear all,</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:14.0pt;font-family:"Cambria","serif"">I am working on amorphous materials and I have do high energy X-ray diffraction (Qmax=25 Ang) to my samples, now I try to use RMCProfile to model the structure of my samples.</span><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><u><span style="font-size:14.0pt;font-family:"Cambria","serif"">First</span></u><span style="font-size:14.0pt;font-family:"Cambria","serif""> I follow the manual and tutorial but I face some problems like:</span><o:p></o:p></p>
<p style="text-align:justify"><span style="font-size:14.0pt;font-family:"Cambria","serif";color:black">1-</span><span style="font-size:7.0pt;color:black">
</span><span style="font-size:14.0pt;font-family:"Cambria","serif"">-The manual doesn’t mention how can create an
<b><u>initial configuration</u></b> of amorphous materials.</span><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""><o:p></o:p></span></p>
<p style="text-align:justify"><span style="font-size:14.0pt;font-family:"Cambria","serif";color:black">2-</span><span style="font-size:7.0pt;color:black"> -</span><span style="font-size:14.0pt;font-family:"Cambria","serif"">The manual doesn’t mention how
I can fit <b><u>XRAY_REAL_SPACE_DATA</u></b>.</span><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""><o:p></o:p></span></p>
<p style="text-align:justify"><span style="font-size:14.0pt;font-family:"Cambria","serif";color:black">3-</span><span style="font-size:7.0pt;color:black">
</span><span style="font-size:14.0pt;font-family:"Cambria","serif"">- Is the program calculated the x-ray
<b><u>partial structure coefficients</u></b> like for neutron.</span><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""><o:p></o:p></span></p>
<p style="text-align:justify"><span style="font-size:14.0pt;font-family:"Cambria","serif";color:black">4-</span><span style="font-size:7.0pt;color:black">
</span><span style="font-size:14.0pt;font-family:"Cambria","serif"">-I use <b><u>PDFgetx3</u>
</b>for calculating F(q) and G(r),are these data need to rescaled and convolved.</span><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""><o:p></o:p></span></p>
<p style="text-align:justify"><span style="font-size:14.0pt;font-family:"Cambria","serif";color:black">5-</span><span style="font-size:7.0pt;color:black">
</span><span style="font-size:14.0pt;font-family:"Cambria","serif"">-When I use <b>
<u>rmc326</u></b> for converting the old *.<b><u>dat</u></b> file to <b><u>version 6</u></b> it give me error that “<span style="color:red">'rmc326' is not recognized as a operable program or batch file.”</span></span><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""><o:p></o:p></span></p>
<p style="text-align:justify"><span style="font-size:14.0pt;font-family:"Cambria","serif";color:black">6-</span><span style="font-size:7.0pt;color:black">
</span><span style="font-size:14.0pt;font-family:"Cambria","serif";color:black">-how can I get atomeye file from rmc configuration file(cfg) in general because in the tutorial you use
<b><u>get_atomeye_sf6 and it if for this example only.</u></b></span><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""><o:p></o:p></span></p>
<p style="text-align:justify"><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""> <o:p></o:p></span></p>
<p style="text-align:justify"><span style="font-size:14.0pt;font-family:"Cambria","serif";color:black">Thank you in advance</span><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""><o:p></o:p></span></p>
<p style="text-align:justify"><span style="font-size:14.0pt;font-family:"Cambria","serif";color:black">mostafa saad</span><span style="font-size:10.0pt;font-family:"Verdana","sans-serif""><o:p></o:p></span></p>
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