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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi Daniel,<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">Basically the files that you need to get started are: a configuration file, with extension .cfg or .rmc6f (this contains the atomic coordinates for your ‘box’
of atoms); one or more data files (in this case your diffraction/total scattering data) and a control file with the extension .dat, which tells the program what to do. Have you had a look at the tutorials that come with the RMCProfile download? They should
help with the formatting and contents of these files but please ask if not.<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">For the configuration file you have two options. You can either use the output from EPSR, and convert that into a format suitable for RMCProfile (which seems
like the best thing to do in this case, and I can help you with the conversion) or you can start from scratch. Because your material is amorphous the most obvious way to generate a starting model is by randomly adding the correct proportions of atoms to a
box. During refinement you will then probably need to provide more information on , for example, connectivity or coordination number in order for the model to become realistic. There is a program in the RMCProfile distribution called dwbuild which should help
with this, although it may be extremely slow (as it tries to only place atoms at reasonable distances from one another).<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 hope this is helpful! Please get in touch if you need more information/assistance.<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"><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>Daniel Cowley<br>
<b>Sent:</b> 08 April 2015 17:59<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> [RMCProfile-users] RMC Profile Help - Amorphous TeO2<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black">Hello,<o:p></o:p></span></p>
<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black"><o:p> </o:p></span></p>
<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black">I'm currently in the middle of a project relating to Amorphous TeO<sub>2</sub> (Tellurium Glass).<o:p></o:p></span></p>
<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black">I've generated a model that is very close to the real world Neutron/X-ray diffraction data using the E.P.S.R. software, and now require to slightly modify the model.<o:p></o:p></span></p>
<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black">I'm having difficulty creating a valid simulation "from scratch" and what initial input files are required.<o:p></o:p></span></p>
<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black"><o:p> </o:p></span></p>
<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black">Any help is appreciated!<br>
Thanks,<o:p></o:p></span></p>
<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black">Daniel.<o:p></o:p></span></p>
<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-family:"Calibri","sans-serif";color:black">Daniel Cowley
<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-family:"Calibri","sans-serif";color:black">Mechanical Engineering Student<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-family:"Calibri","sans-serif";color:black">University of Nottingham UK.<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-family:"Calibri","sans-serif";color:black"><a href="mailto:eaydaco@nottingham.ac.uk">eaydaco@nottingham.ac.uk</a><o:p></o:p></span></p>
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