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

[Martin Dove]

Hi

Actually using the rmc6f format gives you all the information for this, and we have programs to do this without having to go down the route of converting to the cfg format. If anyone wants the code please let me know.

Best wishes

Martin


> On 2 Nov 2015, at 09:45, Nicholas Funnell <nicholas.funnell at chem.ox.ac.uk> wrote:
> 
> 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
> 
> 
> 
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