[RMCProfile-users] RMC Profile Help - Amorphous TeO2
helen.playford at stfc.ac.uk
helen.playford at stfc.ac.uk
Thu Apr 9 09:27:10 BST 2015
Basically the files that you need to get started are: a configuration file, with extension .cfg or .rmc6f (this contains the atomic coordinates for your 'box' of atoms); one or more data files (in this case your diffraction/total scattering data) and a control file with the extension .dat, which tells the program what to do. Have you had a look at the tutorials that come with the RMCProfile download? They should help with the formatting and contents of these files but please ask if not.
For the configuration file you have two options. You can either use the output from EPSR, and convert that into a format suitable for RMCProfile (which seems like the best thing to do in this case, and I can help you with the conversion) or you can start from scratch. Because your material is amorphous the most obvious way to generate a starting model is by randomly adding the correct proportions of atoms to a box. During refinement you will then probably need to provide more information on , for example, connectivity or coordination number in order for the model to become realistic. There is a program in the RMCProfile distribution called dwbuild which should help with this, although it may be extremely slow (as it tries to only place atoms at reasonable distances from one another).
I hope this is helpful! Please get in touch if you need more information/assistance.
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Daniel Cowley
Sent: 08 April 2015 17:59
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] RMC Profile Help - Amorphous TeO2
I'm currently in the middle of a project relating to Amorphous TeO2 (Tellurium Glass).
I've generated a model that is very close to the real world Neutron/X-ray diffraction data using the E.P.S.R. software, and now require to slightly modify the model.
I'm having difficulty creating a valid simulation "from scratch" and what initial input files are required.
Any help is appreciated!
Mechanical Engineering Student
University of Nottingham UK.
eaydaco at nottingham.ac.uk<mailto:eaydaco at nottingham.ac.uk>
This message and any attachment are intended solely for the addressee
and may contain confidential information. If you have received this
message in error, please send it back to me, and immediately delete it.
Please do not use, copy or disclose the information contained in this
message or in any attachment. Any views or opinions expressed by the
author of this email do not necessarily reflect the views of the
University of Nottingham.
This message has been checked for viruses but the contents of an
attachment may still contain software viruses which could damage your
computer system, you are advised to perform your own checks. Email
communications with the University of Nottingham may be monitored as
permitted by UK legislation.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the rmcprofile-users