[RMCProfile-users] Folding the larger RMC model into a single unit cell

[Bo Jiang]

Thanks a million! it seems so easy but I couldn't google for it...

Bo

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Nicholas Funnell
Sent: Monday, November 02, 2015 10:46 AM
To: rmcprofile-users at rmcprofile.org
Subject: Re: [RMCProfile-users] Folding the larger RMC model into a single unit cell

Dear Bo,

This is possible using the ‘unitcell’ command in the RMCProfile window. You will need to first make sure that your configuration file is in a .cfg format, which you can do with the data2config utility: ‘data2config -rmc3 *filename*’, where ‘filename’ is the file you want to convert from (e.g. a .rmc6f or .cssr).
The unitcell utility will then ask for the number of repeat cells in each direction, that make up your supercell.

Best wishes,
Nick


> On 29 Oct 2015, at 19:34, Bo Jiang <bo.jiang at ntnu.no> wrote:
> 
> Hi everyone,
>        I am working with PDF data collected from X-ray synchrotron source from ESRF, and I have got the final RMC model. Is there anyone know how to fold the larger RMC model into a single unit cell?
> 
> Thank you very much!
> 
> Bo
> 
> 
> _______________________________________________
> rmcprofile-users mailing list
> rmcprofile-users at rmcprofile.org
> http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users


----------------------------------------------------------------------
Nicholas Funnell
Post-Doctoral Research Associate (Goodwin Group) Inorganic Chemistry Laboratory University of Oxford
Phone: 01865 272698



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