[RMCProfile-users] RMC Profile Help - Amorphous TeO2

[Carlos Triana Estupinan]

Dear
all

I am running a RMC simulation for rutile, but the command get_atomeye_sf6
rutile does not produce the output .cfg file.

Could you please help me with this.

regards.

2015-04-09 10:27 GMT+02:00 <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
>
>
>
>
>
>
>
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-- 











*Carlos Augusto Triana Estupiñan (C.A. Triana-E) Physicist M.Sc. In
Physical Sciences-Research PhD Student-Research Ångströmlaboratoriet,
Lägerhyddsv. 1 Solid State physics Uppsala University, Box 534 751 21
Uppsala, Sweden Tel: +46 018 471 3144 e-mail:carlos.triana at angstrom.uu.se
<e-mail%3Acarlos.triana at angstrom.uu.se> web:http://www.uu.se/
<http://www.uu.se/>*
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