Hello,
We've collected data from a perovskite using HRPD and, because of
the better description of the peak shape is allows, used CCSL rather than
GSAS (our regular programs) to carry out a Rietveld refinement. Having
succesfully navigated the CCSL code we now need to know the errors
associated with the bond lengths and angles. These errors are not
outputted from CCSL.
Is there a program which can take as input the atomic positions and
lattice parameters and the associated errors and give as an output an
estimation of the bond lengths, angles and associated errors? I think
that doing this would give an overestimation of the errors (for example it
neglects any correlation in atomic positions) even if such a program
exists.
We're forced to use CCSL for the superior peak shape description and
so simply changing refinement program is not an option. I'm sure
that this problem must have been encountered before and I'm suprised that
there's not a 'standard' solution to it.
Thanks in advance for any ideas.
Eddie Cussen
Inorganic Chemistry Laboratory,
Department of Chemistry,
University of Oxford,
South Parks Road,
Oxford, OX1 3QR
United Kingdom
E-mail: [EMAIL PROTECTED]
tel: (..44)(0)1865-272602
Fax: (..44)(0)1865-272690
