[RMCProfile-users] RMC Profile Help - Amorphous TeO2

[helen.playford at stfc.ac.uk]

Hi Daniel,

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.

Best wishes,
Helen

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


Hello,



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!
Thanks,

Daniel.


Daniel Cowley
Mechanical Engineering Student
University of Nottingham UK.
eaydaco at nottingham.ac.uk<mailto:eaydaco at nottingham.ac.uk>







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