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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi Hugo,<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">The current version will only write out calculated datasets that match the ones that you input. I have plans to add a ‘dummy_dataset’ flag in the fairly near
future, but for the time being you can achieve this effect by putting a NEUTRON_RECIPROCAL_SPACE_DATA :: block in your .dat file and providing a dummy file to the program. Your dummy file will need to contain the Q-range that you want to calculate over as
the 1<sup>st</sup> column and then a 2<sup>nd</sup> column containing an arbitrary number (e.g. lots of 1s). I would make sure that you set the WEIGHT :: to a large number so the program doesn’t try to fit the flat line!<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">With regard to your question about potentials, as far as I understand it you are quite correct that the angle search will also use the 10% margin used for the
bonds search (I hope someone will correct me if I’m mistaken here).<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">Let me know if my first paragraph is confusing!<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>
<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>HUGO LOPEZ-MARTINEZ<br>
<b>Sent:</b> 04 February 2015 14:41<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Cc:</b> ALEJANDRO FERNANDEZ-MARTINEZ<br>
<b>Subject:</b> [RMCProfile-users] Several doubts using RMCProfile<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="color:black">Hello all,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="color:black">I am using RMCProfile to disorder an hydromagnesite crystalline structure, running the program without any data file. I would like to know if is there any way to make the program write also the S(Q) in the file
".out" in addition to the partials g(r).<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="color:black">Also, I have configured the section POTENTIALS of the file ".dat" as follows:<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="color:black"> POTENTIALS ::<br>
> STRETCH :: C O 4.0 eV 1.29 Ang<br>
> STRETCH_SEARCH :: 10%<br>
> ANGLE :: C O O 4.0 eV 120.0 deg 1.29 1.29 Ang<br>
> ANGLE_SEARCH :: 20 deg<br>
> TEMPERATURE :: 295 K<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="color:black">Does the restriction to stretch the distance with a margin of a 10% affects also to the distances introduced in the ANGLE configuration? In other words: is RMCProfile going to apply the angle restraint if the C-O
distance is, for example, 1.30Ang instead of 1.29Ang?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="color:black">Thanks in advance,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="color:black">Hugo.<o:p></o:p></span></p>
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