One more cent to the recent discussion on the Hofman potential.
Alan, you have stopped the discussion saying that you are responsible
for the content of this mailing list. I hope not. If some journals
publish the opinions of their readers they always add a notice that "the
ideas expressed in thi
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>You are responsible for the technical management of the Rietveld mailing list not for
>its content. It is only the person signing the message who is responsible for its
>content. Is it correct?
A very good question, and I welcome the opportunity to change the subject :-)
Yes, the person signi
Yes, I fully agree with you, Alan.
Yes, the person signing messages to the Rietveld list is responsible for their content. As you
know, many mailing lists are filtered by a "moderator". This is also the case for
printed journals, which you gave as an example - the editor chooses to print letters,
>...you have no technical tools to prevent us from continuing :-)
Did I say that :-) Alan.
Dr Alan W. Hewat, Diffraction Group Leader.
Institut Laue-Langevin, BP 156X Grenoble FRANCE 38042
fax (33)4.76.20.76.48 tel (33)4.76.20.72.13 (or .26 Mme Guillermet)
<[EMAIL PROTECTED]> http://www.ill.f
Title: Message
What
is the unit cell? Have you tried looking for analogous compounds with the
same (or similar) unit cells? You might be able to avoid solving the
structure if a model is already out there. What is the space group?
It may be that it is one with a floating origin, and that
Hi, let me introduce myself at the beginig. My name is Jasminka Popovic and
I am phd student at faculty of science university of zagreb. I did my
graduation theisis on structure determination of single crystals and till
know all the work I did regarding crystallography was single crystal
strucutre
Jasminka,
As someone who has never really solved anything hard but who dreams of being
able to, I am happy to meet you.
A good place to start is Armel LeBail's web page. He has a nice description
of part of the process,
http://www.cristal.org/
and suggestions for some FREE software for solving
Hi,
It would be worth your while tracking down a copy of
"Structure Determination from Powder Diffraction Data"
IUCr Monographs of Crystallography No. 13
Oxford University Press ISBN 0198500912
which contains roughly 300 pages dedicated to
exactly the subject you are interested in.
With best
Hm. Promoting your own book? I am not so sure ;-)
Jens
> -Original Message-
> From: Shankland, K (Kenneth) [mailto:[EMAIL PROTECTED]
> Sent: 9. juli 2004 15:37
> To: [EMAIL PROTECTED]
> Subject: re: solving the structure
>
>
> Hi,
>
> It would be worth your while tracking down a copy
At 14:50 09/07/2004, you wrote:
>I was wondering which is the best method for obtaining the structural model when you
>have no clue how the structure should look like
I suppose you will be told of the several programs that now exist for solving
structures directly from powder data. This is a way
Dear Santu,
GSAS being the most advanced and the most updated Rietveld
refinement program (from my "narrow" point of view) is not quite user friendly
-- it may not always converge. If too many parameters that correlate to so
degree are refined it may diverge. Therefore parameters should be r
Title: Message
Hi Santu
Start from a dummy
atom ( a Hydrogen atom in arbitrary position) refinement (Le Bail mode) to
obtain converged parameters (zero point, cell, background, and profile R3 or
R4) first. Lock the parameters and replace the Hydrogen with your target
atoms coordinates and st
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