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<p>Dear all,<br>
</p>
<p><br>
</p>
<p>As an alternative to the get_gsas_bragg.exe program, constructing the gsas bragg files manually, following a few simple instructions (attached), proved rather easy to do and more beneficial in terms of understanding.<br>
</p>
<p><br>
</p>
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<i style="font-family:Georgia,serif">Regards </i></div>
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<u> </u> <u> </u> <u> </u> <u> </u> <u> </u> <u> </u> <u> </u> <u> </u> <u> </u> <u> </u> <u> </u> </div>
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<br>
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<div name="divtagdefaultwrapper" style="margin:0px"><font color="#000080" face="Cambria, serif">Ali Shehu</font></div>
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<div><font color="#000080" face="Cambria, serif">2nd Year PhD Student</font></div>
<div><font face="Cambria, serif"><font color="#000080">Group of Dr Isaac Abrahams & Prof Martin Dove<br>
</font></font>
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<p style="line-height:26.921875px"><font color="#000080" face="Cambria, serif">SBCS and The School of Physics & Astronomy<br>
Queen Mary University of London<br>
Mile End Road, London, E1 4NS</font></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> rmcprofile-users <rmcprofile-users-bounces@rmcprofile.org> on behalf of helen.playford@stfc.ac.uk <helen.playford@stfc.ac.uk><br>
<b>Sent:</b> 11 June 2015 09:45<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> Re: [RMCProfile-users] R: Re: R: Re: get_gsas_bragg</font>
<div> </div>
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<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">Dear all,</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D"> </span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">It seems like this is more common than I had realised – several people have emailed me as a result of this discussion to say they are also having this problem.</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D"> </span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">On Windows it seems that the version of GSAS/EXPGUI used may be causing problems. On my machine I am running revision 1225, which seems to work, and indeed the tutorial files
would have originated from my version. Another user reports that revision 1188 does not work, so this is definitely something to check. You can go to Help > About in EXPGUI to find which revision you are using. (It’s possible that this is an issue on Mac too,
with revision 1175 reported to work and revision 1251 reported not to work).</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D"> </span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">Other things that can cause problems is if the program finds unexpected characters in the file, such as if your element symbols are of the type “O-2“, and I’ve heard some reports
that choosing too small a value for minimum d-spacing can cause crashes. I’m sorry that I can’t give more specific advice.
</span></p>
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<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D"> </span></p>
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<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">If anyone has specific examples of non-working files I’d be very happy to field them and see if they run successfully on my setup. To avoid clogging up the list pages it might
be best if you send them directly to me, or to <a href="mailto:rmcprofile-users-owner@rmcprofile.org" style="color: blue; text-decoration: underline;">
rmcprofile-users-owner@rmcprofile.org</a>. </span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D"> </span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">Best wishes,</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">Helen</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D"> </span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<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>Giorgia Confalonieri<br>
<b>Sent:</b> 09 June 2015 10:55<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> [RMCProfile-users] R: Re: R: Re: get_gsas_bragg</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
</p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
I think that this could be the problem, but I don't know how to solve it (I'm running on windows7).</p>
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<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
Exactly as in the tutorial, Gsas is in a C folder so it should be rather simple to "find" it.</p>
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<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
Now I have copied get_gsas_bragg.exe in the example folder, it has seemed to work but at the end it returned me the same error (attached).</p>
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<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
Thank you</p>
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<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
Giorgia</p>
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<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<br>
Il 09/06/15 10:49, <a href="mailto:helen.playford@stfc.ac.uk" style="color: blue; text-decoration: underline;">
helen.playford@stfc.ac.uk</a> ha scritto:</p>
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<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">Dear Giorgia,</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D"> </span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">That’s strange. The files from example 6 work fine on my computer, so I’m not sure what could be wrong!
</span></p>
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<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D"> </span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">Is it possible that the get_gsas_bragg.exe is not finding the GSAS program itself? What OS are you running on?
</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D"> </span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">Best wishes,</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">Helen</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D"> </span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<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 [<a href="mailto:rmcprofile-users-bounces@rmcprofile.org" style="color: blue; text-decoration: underline;">mailto:rmcprofile-users-bounces@rmcprofile.org</a>]
<b>On Behalf Of </b>Giorgia Confalonieri<br>
<b>Sent:</b> 09 June 2015 09:07<br>
<b>To:</b> <a href="mailto:rmcprofile-users@rmcprofile.org" style="color: blue; text-decoration: underline;">
rmcprofile-users@rmcprofile.org</a><br>
<b>Subject:</b> [RMCProfile-users] R: Re: get_gsas_bragg</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
</p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
Dear Helen</p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
Thank you for your answer. </p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
I have the same problem with the example 6. Every time that I try to execute get_gsas_bragg, it creates get_bragg_tempy.hst and get_bragg_tempy.temp and then stops with the error:</p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
forrt1: severe(24): end-ofofile during read, unit 11, file get_bragg_tempy.hst</p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
In any case I have attached the files to this mail.</p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
</p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
Best regards</p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
Giorgia</p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<br>
<br>
Il 09/06/15 09:49, <a href="mailto:helen.playford@stfc.ac.uk" style="color: blue; text-decoration: underline;">
helen.playford@stfc.ac.uk</a> ha scritto:</p>
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<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">Hi Giorgia,</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">Looks like something is going wrong when the program tries to read your GSAS file. Could you please send me your files so I can try to see what’s going wrong?</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">Best wishes,</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<span style="font-size:11.0pt; font-family:"Calibri","sans-serif"; color:#1F497D">Helen</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<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 [<a href="mailto:rmcprofile-users-bounces@rmcprofile.org" style="color: blue; text-decoration: underline;">mailto:rmcprofile-users-bounces@rmcprofile.org</a>]
<b>On Behalf Of </b>Giorgia Confalonieri<br>
<b>Sent:</b> 08 June 2015 13:05<br>
<b>To:</b> <a href="mailto:rmcprofile-users@rmcprofile.org" style="color: blue; text-decoration: underline;">
rmcprofile-users@rmcprofile.org</a><br>
<b>Subject:</b> [RMCProfile-users] get_gsas_bragg</span></p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
</p>
<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
Dear all<br>
I'm trying to perform my first rmc refinement, so obviously I'm not an expert.<br>
I have a big problem using get_gsas_bragg.exe (I have xray data) to extract .bragg,.back etc.<br>
The error message is: <br>
forrt1: severe(24): end-ofofile during read, unit 11, file get_bragg_tempy.hst<br>
<br>
Could you help me?<br>
Thank you<br>
<br>
-- <br>
Giorgia Confalonieri</p>
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PhD Student</p>
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Dept.: Scienze della Terra</p>
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Università degli Studi di Milano</p>
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email: <a href="mailto:giorgia.confalonieri@unimi.it" style="color: blue; text-decoration: underline;">
giorgia.confalonieri@unimi.it</a></p>
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<b><i><span style="font-size:10.0pt; font-family:"Verdana","sans-serif"; color:#535354"><a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1" style="color: blue; text-decoration: underline;"><span style="color:#535354; text-decoration:none">La
tua firma per la sua idea. Per tutti noi</span></a></span></i></b></p>
<p><i><span style="font-size:10.0pt; font-family:"Verdana","sans-serif"; color:#535354"><a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1" style="color: blue; text-decoration: underline;"><span style="color:#535354; text-decoration:none">Per
destinare il 5x1000 all'Università degli Studi di Milano: indicare nella dichiarazione dei redditi il codice fiscale
<b>80012650158</b>.</span></a></span></i></p>
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<p><a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1" style="color: blue; text-decoration: underline;"><span style="color:windowtext; text-decoration:none">_______________________________________________<br>
rmcprofile-users mailing list<br>
</span>rmcprofile-users@rmcprofile.org<span style="color:windowtext; text-decoration:none"><br>
</span>http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users</a></p>
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<a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1" style="color: blue; text-decoration: underline;"><span style="color:windowtext; text-decoration:none">--
<br>
Giorgia Confalonieri</span></a></p>
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<a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1" style="color: blue; text-decoration: underline;"><span style="color:windowtext; text-decoration:none">PhD Student</span></a></p>
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<a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1" style="color: blue; text-decoration: underline;"><span style="color:windowtext; text-decoration:none">Dept.: Scienze della
Terra</span></a></p>
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di Milano</span></a></p>
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<a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1" style="color: blue; text-decoration: underline;"><span style="color:windowtext; text-decoration:none"> </span></a></p>
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<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
<a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1" style="color: blue; text-decoration: underline;"><span style="color:windowtext; text-decoration:none">email:
</span>giorgia.confalonieri@unimi.it</a></p>
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<p>_______________________________________________<br>
rmcprofile-users mailing list<br>
<a href="mailto:rmcprofile-users@rmcprofile.org" style="color: blue; text-decoration: underline;">rmcprofile-users@rmcprofile.org</a><br>
<a href="http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users" target="l" style="color: blue; text-decoration: underline;">http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users</a></p>
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<p style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: 'Times New Roman', serif;">
-- <br>
Giorgia Confalonieri</p>
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PhD Student</p>
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Dept.: Scienze della Terra</p>
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Università degli Studi di Milano</p>
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email: <a href="mailto:giorgia.confalonieri@unimi.it" style="color: blue; text-decoration: underline;">
giorgia.confalonieri@unimi.it</a></p>
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