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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi there,<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 sorry the list software seems to have decided to add “Possible spam” to the subject line of your message.
<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">To answer your questions:
<o:p></o:p></span></p>
<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo1"><![if !supportLists]><span style="font-size:11.0pt;font-family:Symbol;color:#1F497D"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">As you’ve probably worked out, for “centre atom” and “surround atom” you enter the number of the atom in your configuration, rather than the element
symbol. So if you have Al2O3, and you list all the Al first and then the O, centre atom would be “1” and surround would be “2”. If you are using the polyhedral constraints you will need to do the same in reverse (i.e. with the O in the centre) as well.<o:p></o:p></span></p>
<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo1"><![if !supportLists]><span style="font-size:11.0pt;font-family:Symbol;color:#1F497D"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">For “enter max distance” you need to enter the distance, in Angstroms, where you want to stop treating the neighbours as bonded. For example: for
the first coordination shell in Al2O3 where the Al-O bond length is about 1.9 Å, I would guess that a value of ~2.5 Å would be ok, but you’d need to check your data and look at where the first peak in the G(r) ends. To clarify: in the example I just gave,
the code would only count the atoms as bonded neighbours if they were closer together than 2.5 Å.<br>
<br>
<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 useful, please let me know if you need more information.<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>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif";mso-fareast-language:ZH-CN">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif";mso-fareast-language:ZH-CN"> rmcprofile-users-bounces@rmcprofile.org
[mailto:rmcprofile-users-bounces@rmcprofile.org] <b>On Behalf Of </b>????<br>
<b>Sent:</b> 26 February 2014 01:02<br>
<b>To:</b> rmcprofile-users<br>
<b>Subject:</b> [RMCProfile-users] **Possible spam**neighbour_list.exe<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear author :<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">I 'm working with local atomic arrangement in disorder materials, and I'm using neighbour_list.exe code to creat constraint files. And I have some problems about this code. When it is running, I can input “centre atom ” and "surround
atom ", but I don't know the meaning of ''enter max distance ", as well as the relationship between max distance and elements (for example Al2O3). So I hope you can help me. Thank you very much!<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">Best wishs!<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">H.Wu<o:p></o:p></p>
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