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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Dear Carlos,<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 existing version of RMCProfile lets you fit your EXAFS data in either r or k spaces. It also lets you to weigh your data by any power of k.<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">There is no limit on the number of atoms in the configuration box other than those imposed by the computational speed. We routinely fit configurations of about
20,000 atoms. I don’t understand your choice of a supercell with only 256 atoms. The fitting range in this case will be limited to just a few angstrom.
<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 RMCProfile package includes utility programs that use your configuration file to generate lists of absorbers and scatterers for the scattering paths of
interest. In case of absorbers having distinct coordination numbers, you may need to specify each of these as a separate type. <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">Preferably, the background should be subtracted in Athena prior to fitting the data in RMCProfile.<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">It’s difficult to give you a more specific advise without knowing details of your problem.<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 regards,<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">Igor<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>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> rmcprofile-users [mailto:rmcprofile-users-bounces@rmcprofile.org]
<b>On Behalf Of </b>Carlos Triana Estupinan<br>
<b>Sent:</b> Wednesday, March 18, 2015 6:39 AM<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> Re: [RMCProfile-users] EXAFS example<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear<o:p></o:p></p>
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<p class="MsoNormal">Helen<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanks so much for your kind answer.<o:p></o:p></p>
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<p class="MsoNormal">Yes, I have EXAFS data ready to run RMC in order to model the amorphous structure of oxides. However, I am not sure if I have to fit the FFT in the real espace (chi(k^-3) vs R (A)), or the k space representations (k^-3(chi(k)) vs K(A^-1)).<o:p></o:p></p>
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<p class="MsoNormal">Also,<o:p></o:p></p>
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<p class="MsoNormal">for me it is not clear if it is possible to model a supercell with around 256 atoms or more.<o:p></o:p></p>
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<p class="MsoNormal">If I have around 80 absorbers in different cartesian position who can I define those absorbers in the file. What about if the local environment is different, for example one absorber bounded with 4,5,6,7,8 oxygen atoms.<o:p></o:p></p>
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<p class="MsoNormal">After data manipulation shall I fitt also the background and the others spectra obtained by artemis or athena.<o:p></o:p></p>
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<p class="MsoNormal">I know these are a lot of questions, and I know you are busy, but for me it is very important to carry out these modellations.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanks so much for your help<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 regards<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">2015-03-02 12:50 GMT+01:00 <<a href="mailto:helen.playford@stfc.ac.uk" target="_blank">helen.playford@stfc.ac.uk</a>>:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Dear Carlos,</span><span lang="EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span lang="EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">We’ve recently been working on updating the EXAFS tutorial and that will be available
in a future release (hopefully soon) so the examples mentioned in the EXAFS manual are not really applicable at present. If you have EXAFS data ready and are keen to get going, please drop me an email and we can discuss off-the-list the best way forward.</span><span lang="EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span lang="EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best wishes,</span><span lang="EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Helen</span><span lang="EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span lang="EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> rmcprofile-users [mailto:<a href="mailto:rmcprofile-users-bounces@rmcprofile.org" target="_blank">rmcprofile-users-bounces@rmcprofile.org</a>]
<b>On Behalf Of </b>Carlos Triana Estupinan<br>
<b>Sent:</b> 19 February 2015 21:31<br>
<b>To:</b> <a href="mailto:rmcprofile-users@rmcprofile.org" target="_blank">rmcprofile-users@rmcprofile.org</a><br>
<b>Subject:</b> [RMCProfile-users] EXAFS example</span><span lang="EN-GB"><o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> <o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">DEAR<o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">RMC group <o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> <o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">I want to know how can I get the files necessaries to run the EXAFS examples, since those files no appear in the folder I download months ago. Could you please
tell me how can I get those files.<o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> <o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">best<o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> <br clear="all">
<o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> <o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">--
<o:p></o:p></span></p>
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<p><i><span lang="ES-TRAD">Carlos Augusto Triana Estupiñan (C.A. Triana-E)<br>
Physicist<br>
M.Sc. In Physical Sciences-Research<br>
PhD Student-Research <br>
Ångströmlaboratoriet, Lägerhyddsv. 1<br>
Solid State physics<br>
Uppsala University, Box 534<br>
751 21 Uppsala, Sweden<br>
Tel: +46 018 471 3144<br>
<a href="mailto:e-mail%3Acarlos.triana@angstrom.uu.se" target="_blank">e-mail:carlos.triana@angstrom.uu.se</a><br>
web:<a href="http://www.uu.se/" target="_blank">http://www.uu.se/</a></span></i><span lang="EN-GB"><o:p></o:p></span></p>
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_______________________________________________<br>
rmcprofile-users mailing list<br>
<a href="mailto:rmcprofile-users@rmcprofile.org">rmcprofile-users@rmcprofile.org</a><br>
<a href="http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users" target="_blank">http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users</a><o:p></o:p></p>
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<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">-- <o:p></o:p></p>
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<p><i><span lang="ES-TRAD">Carlos Augusto Triana Estupiñan (C.A. Triana-E)<br>
Physicist<br>
M.Sc. In Physical Sciences-Research<br>
PhD Student-Research <br>
Ångströmlaboratoriet, Lägerhyddsv. 1<br>
Solid State physics<br>
Uppsala University, Box 534<br>
751 21 Uppsala, Sweden<br>
Tel: +46 018 471 3144<br>
<a href="mailto:e-mail%3Acarlos.triana@angstrom.uu.se" target="_blank">e-mail:carlos.triana@angstrom.uu.se</a><br>
web:<a href="http://www.uu.se/" target="_blank">http://www.uu.se/</a></span></i><o:p></o:p></p>
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