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<p>Dear rmcprofile developers,</p>
<p><br>
</p>
<p>Thank you for informing us about the new 6.7 version. It looks like it has some very useful features and </p>
<p>capabilities. I look forward to using it.</p>
<p>However, I am still learning RMCProfile in general, and have a basic question to ask. Is there a way to control</p>
<p>the number of RMC accepted steps in RMCProfile?</p>
<p><br>
</p>
<p>Thank you for your time and cooperation.</p>
<p><br>
</p>
<p>Dale Igram</p>
<p><br>
</p>
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<div id="x_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 eindrea@itim-cj.ro <eindrea@itim-cj.ro><br>
<b>Sent:</b> Thursday, August 3, 2017 10:42:11 AM<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> Re: [RMCProfile-users] NEW RMCProfile 6.7 released!</font>
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<div class="PlainText">> Dear RMCProfile Users:<br>
><br>
> RMCProfile version 6.7 is now available to download at<br>
> <a href="http://www.rmcprofile.org/Downloads">http://www.rmcprofile.org/Downloads</a>.<br>
><br>
> This version incorporates bug fixes and a significant number of new<br>
> features that will hopefully prove useful, including the eagerly awaited<br>
> multiple swapping, and a more robust treatment of X-ray PDF data!<br>
><br>
> Below you will find a summary of the new features (apologies to my fellow<br>
> developers if I've missed anything). We've tried very hard to make sure<br>
> they are all documented in the manual, so please check there for details<br>
> in the first instance. We may well have missed some things so as always,<br>
> please ask questions and report any issues here on the mailing list.<br>
><br>
> With best wishes from the developers of this version,<br>
><br>
> Helen Playford<br>
> Matt Tucker<br>
> Wojtek Slawinski<br>
> Yuanpeng Zhang<br>
> Marshall McDonnell<br>
><br>
> -----------------------------<br>
><br>
> Multiple swapping: The keyword SWAP_MULTI has been introduced and allows<br>
> the user to define multiple pairs of atoms to swap.<br>
><br>
> X-ray real-space data: The keyword XRAY_REAL_SPACE_DATA has been<br>
> introduced. This provides a more correct calculation of the X-ray PDF.<br>
> This feature should be considered in "beta" form, so please do experiment<br>
> with it and let us know how you get on! The program can now calculate<br>
> X-ray scattering factors internally using the 11-coefficient method of<br>
> Waasmaier and Kirfel. To retain backwards-compatibility, if a .xray file<br>
> is present the program will use the older 9-coefficients model for the<br>
> form-factors.<br>
><br>
> Bragg scattering lengths: Users can now define arbitrary scattering<br>
> lengths with the subordinate keyword SCATTERING_LENGTH in the Bragg data<br>
> block. This is useful when using the "grey atom" approach and should be<br>
> used in conjunction with matching NEUTRON_COEFFICIENTS.<br>
><br>
> Extend fitting range for NEUTRON_REAL_SPACE_DATA: The subordinate keyword<br>
> END_POINT can now accept 4 integers, which will allow the program to<br>
> extend the fitted r-range gradually over time, often allowing for a better<br>
> overall fit than when starting with a wide r-range.<br>
><br>
> Resolution correction: A very simple resolution correction can now be<br>
> performed on neutron and X-ray PDFs using the subordinate keyword<br>
> RESOLUTION_CORRECTION. This has the form of an exponential function and<br>
> goes some way towards correcting for the dampening effect of instrument<br>
> resolution on the PDF.<br>
><br>
> EXAFS: There is now a full tutorial for this functionality in the<br>
> tutorials document.<br>
><br>
> data2config: The latest version should now be more robust when reading<br>
> files in the .cif format. Should automatically handle structures with<br>
> mixed occupancy on the same crystallographic site (if input is .cif or<br>
> .tbl). The flag -Uiso or -Biso can be used to introduce atom displacements<br>
> in accordance with a Gaussian distribution (similar to the program<br>
> gaussdist).<br>
><br>
> Analysis programs: Most of these programs can now accept both .cfg and<br>
> .rmc6f files as input (notably rmc_to_atomeye) which should make switching<br>
> to the newer format easier! The program gpar_to_tot_gen can now read in<br>
> the .csv file containing the partial PDFs. There is a new program called<br>
> rmc_to_discus which will convert an RMCProfile configuration into a format<br>
> readable by DISCUS.<br>
><br>
><br>
><br>
><br>
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<br>
<br>
<br>
Dear Sirs,<br>
My name is Emil Indrea and I worked as Senior Researcher at the Research<br>
Institute INCDTIM Cluj-Napoca , Romania ( now retired) in the department<br>
of Materials Science. I already used the RMCProfile program and I was very<br>
satisfied how it works. I want to try the new version of the program<br>
RMCProfile ( version 6.7 for Windows). Unfortunately when I trayed to<br>
download the program from your site I encountered an internal error of<br>
the system . I am on Your RMCProfile-users list under the name Emil<br>
Indrea , e-mail eindrea@itim-cj.ro and I used the password alin20SO.<br>
Please be so kind to help me to download the program RMCProfile , version<br>
6.7 , for Windows system.<br>
Yours sincerely , Dr. Emil Indrea<br>
<br>
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