For the refinement and completion of a structure from
powder data it is useful to combine Rietveld refinement
with difference Fourier maps. Currently I'm using the
Rietveld program PROFIL (Cockcroft) which gives an output
file like other programs (e.g. FULLPROF) with the hkl values,
F(calc), F(obs) and the phi (phase angle) for Fourier studies.
Can anyone recommend a neat stand-alone program (preferably
public domain/shareware) for calculating, plotting and
manipulating Fourier maps?
It should run either on a PC (DOS/WINDOWS) or on a
Silicon Graphics (Indy) computer (IRIX 5.2).
As far I can remember there is an VAX program
FOURTK (FOURPL) for this purpose.
It might also be interesting which different Fourier display
programms are generally being used, especially in combination
with Rietveld refinement programs besides GSAS.
Any help is appreciated! Thanks in advance,
Jens
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* Jens Trommer *
* Institut f. Angewandte Chemie Berlin-Adlershof e.V. (ACA) *
* Zentrale Analytik 2, Geb. 4.1 *
* Rudower Chaussee 5 *
* D-12484 Berlin, Germany *
* Tel.: +49-(0)30-6392-4320/4412 *
* E-mail: trommer@aca.fta-berlin.de *
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