RE: Re: Occupancy Constraint...

2007-02-25 Thread Whitfield, Pamela
I try and avoid this, but as the scenario Leo describes is identical to those that I deal with, I'll self-cite. Whitfield et al, Solid State Ionics, v175 (2005), 463-471 describes a relatively simple (R-3m) application using lab, neutron, off-edge and resonant patterns simultaneously. A paper

Re: Powder Diffraction In Q-Space

2007-02-25 Thread Olga Smirnova
Dear all, Isnt it much more natural to publish only atomic coordinates in a direct space without inversion ? Therefore I propose, that publishing data in other units should be avoided. Sounds very tough. Best regards, -- Olga Smirnova Laboratoire de Cristallographie 24, quai Ernest-Ansermet C

Re: Occupancy Constraint...

2007-02-25 Thread Daniel Toebbens
[EMAIL PROTECTED] schrieb: I am using FULLPROF 2006 for the analysis of my system. I am having one problem in defining the constraint. Actually I have 4 cations in my system and want to put a constraint as w+x+y+z=1. Is it possible to define such constraints using FULLPROF. In principle i

Re: Powder Diffraction In Q-Space

2007-02-25 Thread Jacco van de Streek
--- Olga Smirnova <[EMAIL PROTECTED]> wrote: > Isnt it much more natural to publish only atomic > coordinates in a direct space without inversion ? Publishing only the end result hides any errors that might have been made during the analysis: the reader of the paper should at least be able to see