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

[Nicholas Funnell]

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