Re: unit cell refinement

Nita DRAGOE ( tdragoe@hongo.ecc.u-tokyo.ac.jp )
Wed, 18 Mar 1998 23:56:42 +0900

Armel Le Bail wrote:

> Almost about the same subject :
> Before refining cell parameters, one needs to identify reflections.
> This is generally done by comparing the d(obs) or 2-theta(obs) to
> a list of values calculated from some program generating hkls,
> knowing the cell. Let me announce here a new simple software
> doing that in a simple way (sorry Brian, I gave it the same name
> as your HKLGEN software, but the space group seems easiest to
> enter than in your own version):
>
> http://fluo.univ-lemans.fr:8001/ftp/hklgen.zip (zipped by winzip)
>
> It is a Win95 32 bits software compiled with Digital Visual Fortran
> and showing (useless in such a case) nice windows as User
> Interface (UI). It is User Friendly (UF) in my opinion (input as
> free format with few data to enter, simple output).
>

Hi there,

I am glad to have some e-mails from the Rietveld users...
Actually the software I wrote include an hkl generation (now only) for primitive
cells. But this task is very simple to test ...In fact in this software I
included some other routines (a shell for dicvol or even something like your
OVERLAP) and it is in my intention to make it for whole pattern fitting
(someday...).
Concerning the unit cell refinement a lot of people are refining unit cells only
with d's, and not from whole powder pattern (especially when the compound is
known), for instance when measuring some unit cell parameters for a lot of
samples (solid-solutions, etc)...
What is very difficult to do (and most important!) is the indexation and this is
something I work on, although I doubt I would ever make a package as good as
TREOR or DICVOL...
N

-- Nita DRAGOEhttp://www.hongo.ecc.u-tokyo.ac.jp/~tdragoe____________________________________________________