[RMCProfile-users] NEW RMCProfile 6.7 released!

Igram, Dale di994313 at ohio.edu
Mon Sep 11 01:29:38 BST 2017

Dear rmcprofile developers,

Thank you for informing us about the new 6.7 version.  It looks like it has some very useful features and

capabilities.  I look forward to using it.

However, I am still learning RMCProfile in general, and have a basic question to ask. Is there a way to control

the number of RMC accepted steps in RMCProfile?

Thank you for your time and cooperation.

Dale Igram

From: rmcprofile-users <rmcprofile-users-bounces at rmcprofile.org> on behalf of eindrea at itim-cj.ro <eindrea at itim-cj.ro>
Sent: Thursday, August 3, 2017 10:42:11 AM
To: rmcprofile-users at rmcprofile.org
Subject: Re: [RMCProfile-users] NEW RMCProfile 6.7 released!

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

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