>remember the previous discussion at the
>Rietveld list where he claimed that all H
>can be seen and refined independently, always.
Absurd - never said so.
From
absurdity and crimes we arrived at falsifications?
>Not sure that your young students have received
> a complete formation if they have to argue
>"Even Armel Le Bail has to apply restraints!".
Hope my formation is still far from completion, too.
Not the Best,
Leonid
*******************************************************
Leonid A. Solovyov
Institute of Chemistry and Chemical Technology
660049, K. Marx 42, Krasnoyarsk, Russia
http://sites.google.com/site/solovyovleonid
*******************************************************
________________________________
From: Armel Le Bail <x...@noos.fr>
To: "rietveld_l@ill.fr" <rietveld_l@ill.fr>
Cc: "s...@yahoogroups.com" <s...@yahoogroups.com>
Sent: Friday, August 2, 2013 4:39 PM
Subject: Re: [sdpd] Re: Are restraints as good as observations ?
>I think that Alan is right in that we should stop this thread since we
>reach such high matters as absurdity and crime.
The end words can be the following :
Most journals have place for supplementary materials.
May be even Leonid could be happy if three tables were presented, 1- the
raw Rietveld refinement with all parameters free, 2- results with soft
restraints or rigid body if the author finds some magic to decide to use
them, 3 - DFT results.
And maybe a fourth table will be required in case of the presence of H
atoms since recently Leonid seems to recognize that DDM sometimes needs for
fully constrain hydrogen atoms (remember the previous discussion at the
Rietveld list where he claimed that all H can be seen and refined
independently, always).
So, "Are restraints as good as observations ?"
Certainly not, but powder observations are so bad in complex cases that
restraints may be admitted, and even constraints for H atoms.
Not sure that your young students have received a complete formation if
they have to argue "Even Armel Le Bail has to apply restraints!". Well,
yes, even not ashamed.
Best,
Armel
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