Re: [sdpd] Gfourier (Rietveld)

[Armel Le Bail <alb...@cristal.org>]

Hi,

Manual intervention in such calculations by Fullprof
and GFourier is limited to the edition and little changes
inside of the .pcr and .inp files.

See a step by step tutorial in the SDPD Internet Course
session 9, exercise 1 about Pb2CrF7 (X-ray, finding the
light atoms after a Rietveld refinement limited to the heavy
atoms):
http://www.cristal.org/DU-SDPD/semaine-9/sdpd-9.html
Solution available at :
http://www.cristal.org/DU-SDPD/solutions/week-9/soluce9.html
(the Pb2CrF7 case is at the middle of the solution file).

Best wishes,

Armel

PS - New web pages for Fullprof, including GFourier at ILL :
                http://www.ill.fr/dif/Soft/fp/index.html

At 20:54 03/10/2006 -0700, you wrote:
>I would like to ask if I have the atomic position of
>heavy atoms and I would like to search for the others
>by using GFourier program provided by Fullprof .
>
>  The procedia: I have to use Rietveld and  Calculate
>Fobs-Fcal.
>  1-Then the peaks that I found some of them have
>negative density I have to consider these peaks also
>or only the peaks with positive density
>
>2-The peaks found have to be included on the Rietveld
>refinement one by one or several in the same time
>
>Thank you for your reply
>Hamdane



 
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