Hi, in our work we still sometimes encounter entirely new compounds with simple
structures like rocksalt, spinel, etc. in order to convince ourselves and our
readers that the materials are real, we have to fit the powder patterns - put
in the atoms, refine lattice parameter(s), show that therma
Hi, Are these things modeled in Rietveld programs, by chance? It seems like a
lot of baggage to put in a refinement but if it makes the results better...
* Kurt
From: rietveld_l-requ...@ill.fr On Behalf Of Thomas
Gegan
Sent: Sunday, September 3, 2023 9:16 AM
To: Bish, David L ; Shay Tir
Was that Clint Eastwood? - Kurt
From: rietveld_l-requ...@ill.fr on behalf of Le
Bail Armel
Sent: Wednesday, August 29, 2018 12:01:25 PM
To: Rietveld_L@ill.fr
Subject: Re: Rietveld website cancelled ?
OK, seems that the SDPD book preface looks unclear to some.
I for one, don’t blame Jim for wanting this plot to appear in an official
publication rather than as a “freebie” on a web site. He will get more credit
for it this way.
- Kurt
From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf Of
Cline, James Dr.
Sent: Tues
Hi all,
The question could be very Rietveld-related if the person wants to know how
well the D2 Phases diffractometer works in getting Ritveld-refinable data.
Sometimes companies want to sell new types of focusing optics etc. and it is
very relevant to find out whether such optics might make
Hi Darren,
That’s a very good point and clarification.
- Kurt
From: Darren Broom [mailto:darrenbr...@inbox.com]
Sent: Sunday, May 10, 2015 6:54 AM
To: rietveld_l@ill.fr
Cc: Kurt Leinenweber
Subject: RE: Apologies... The "No Attachment" rule.
Hi Kurt
Maybe I should let othe
Hi,
The subject of snarky comments is a fascinating one. I have definitely been
the recipient of snarky comments for some of my more stupid posts on this list.
The good thing about them is that it lets you know that you are saying or
doing something, crystallographically speaking, that is rea
P.S. When the splitting arises from a phase transition, sometimes we see what
we call "snowmen" or pairs of spots that are split between the two rings. I
interpret these as twins arising from the phase transition. Has anyone seen
these types of pairs of spots before? I think there is a lot o
Finger [mailto:larry.fin...@gmail.com] On Behalf Of Larry Finger
Sent: Friday, May 08, 2015 9:58 AM
To: Kurt Leinenweber; Alan Hewat; Leopoldo Suescun
Cc: rietveld_l@ill.fr
Subject: Re: regress in crystallographic good practices and knowledge
On 05/08/2015 11:16 AM, Kurt Leinenweber wrote:
> H
Hi Alan,
I still like the Rietveld list and do read all the posts.
Is it possible to block attachments so that people can’t attach files any more?
- Kurt
From: alan.he...@gmail.com [mailto:alan.he...@gmail.com] On Behalf Of Alan Hewat
Sent: Friday, May 08, 2015 9:07 AM
To: Leopoldo Su
Please excuse my stupid post.. if it's only one layer, you won't see any Bragg
reflection in the 00l direction. You need multiple layers for that! (should I
withdraw from the group?)
- Kurt
____
From: Kurt Leinenweber
Sent: Tuesday, November 25,
I think graphene is only one layer so you should only see 00l reflections.
It's a 2 dimensional problem. But I have no actual experience with it (other
than listening to people talk about it).
- Kurt
From: rietveld_l-requ...@ill.fr [rietveld_l-requ
Hi Apu,
It is definitely case dependent. If you have a sample with a known (small)
quantity of the second phase, you can do a quantitative analysis and obtain the
phase fraction. Then, just diminish the phase fraction until you see the point
of disappearance. It disappears when the largest s
Hi all,
So are all readers of the Rietveld list also supposed to search the archives
for this information? Tell us the answer, please!
- Kurt
From: rietveld_l-requ...@ill.fr [rietveld_l-requ...@ill.fr] on behalf of Josué
Friedrich [josue.friedr...@gmail.co
Dear Jin Peng,
The uncertainties for the lattice parameters (and all the other fitted
parameters) are in the LST file (list file). They are shown as separate
numbers for the lattice parameters and the uncertainties, like so:
13.88843 13.88843 6.53524
0.000350.00035
Hi Mike,
If he plots in d then neither of the components will have the right d-spacing
when he uses the average - but you're right that its standard procedure.
- Kurt
*
Kurt Leinenweber
Dept. of Chemistry and Biochemistry
Arizona State University
Temp
ption, but since stripping is a kind
of data manipulation, I don't usually like doing it.
- Kurt
*
Kurt Leinenweber
Dept. of Chemistry and Biochemistry
Arizona State University
Tempe, AZ 85287-1604
phone (480)-965-8853
fax (480)-965-2747
***
---
Hi All,
What's the big deal about making these plates? Why don't we of the community
make our own?
In particular, I have found that when using one of the "new" wide detectors,
you really have to worry about the angle of the cut off any crystallographic
axes, and some of the standard plates
Hi all,
I haven't actually DONE this, so maybe I shouldn't put my 2 cents in, but can't
you refine the polarization factor by using a standard such as Y2O3 and fixing
the structure and thermal parameters of the standard while refining the
polarization angle?
The angle so obtained should agre
it's something I've wondered about.
- Kurt
*
Kurt Leinenweber
Dept. of Chemistry and Biochemistry
Arizona State University
Tempe, AZ 85287-1604
phone (480)-965-8853
fax
Hi all -
The way I've thought about it is that when you fit the background in Rietveld,
that is a kind of background removal. But, it is done in conjunction with the
peak fit, which means that you are closer to subtracting the "true" background
(a mixture of the machine background plus any s
where it could
come from?
Thank you very much,
- Kurt
*
Kurt Leinenweber
Dept. of Chemistry and Biochemistry
Arizona State University
Tempe, AZ 85287-1604
phone (480)-965-8853
fax (480)-965-2747
***
Broad peaks... could the Y2O3 need to be annealed? - Kurt
From: Leonid Solovyov [mailto:[EMAIL PROTECTED]
Sent: Fri 12/5/2008 8:14 AM
To: rietveld_l@ill.fr
Subject: Re: Can anybody do me a favor to refine my Y2O3?
Dear Li,
I don't use GSAS, but I refined you
FeCO3 particles entirely, and
results in incomplete diffraction from these particles.
There are programs that correct for this problem, but as far as I know there is
no freeware to deal with this effect.
- Kurt
*
Kurt Leinenweber
Dept. of Chemistry and
the already annealed material available as an XRD standard?
Thank you very much,
- Kurt
*
Kurt Leinenweber
Dept. of Chemistry and Biochemistry
Arizona State University
Tempe, AZ 85287-1604
phone (480)-965-8853
fax (480
Hi,
I am going to be in the same boat soon, especially regarding obtaining
instrument parameters for a new instrument. But one thing I do know, is that
to get the polarization parameter, quartz is not a great standard. For
polarization factors, you need something really simple, with heavy at
Hi all,
The GSAS manual is great, and so is GSAS - but in the case of IPOLA and IPOL, I
have to admit that the GSAS manual is ambiguous, so I had to do the following
recently when I had to set up a new diffractometer:
Do a Google search on the word IPOLA, and the first entry will be a wonderf
Hi all,
This is an interesting discussion of quantitative phase analysis. It sounds to
me from what Pam is saying that we can calculate an esd for each phase if we
know its particle size, and that the relative error would be larger for phases
in smaller abundance. If this is correct, then you
ay, May 08, 2008 9:16 AM
To: Kurt Leinenweber
Subject: RE: Preferred orientation?
It's one of the classic needle-shaped materials - it gives lovely SEM
images if you can avoid charging
From: Kurt Leinenweber [mailto:[EMAIL PROTECTED]
Sent: May 8, 2008 12:12 PM
To: Whitfield, Pamela
Subject
Hi all,
I never thought of background as "noise" - to me the noise should be
defined as the esd of the background points. You could get that by
averaging 10 or 20 background points and getting the standard deviation.
I'm told that for typical counting statistics, that should be close to
the squar
Hi Bob,
The band of delt/sig is a little wider than that, but I think the real
problem is that they sent me the data in cps. I am awaiting the data in
counts now. Thanks to you and others for pointing this out.
However, in my view, having the data in cps should simply go into the
histogram sc
, February 15, 2008 4:05 AM
To: rietveld_l@ill.fr
Subject: Re: advice on new powder diffractometer
Kurt Leinenweber wrote:
> ... with wRp of 25% and crystallographic R also near 25% ..
Maybe the background is too low :-?
Jon
the spectrum, with Ka2/Ka1 =
0.05.
- Kurt
-Original Message-
From: Jon Wright [mailto:[EMAIL PROTECTED]
Sent: Friday, February 15, 2008 4:05 AM
To: rietveld_l@ill.fr
Subject: Re: advice on new powder diffractometer
Kurt Leinenweber wrote:
> ... with wRp
ong.
Thank you,
- Kurt Leinenweber
Hi Lubo,
Yes, one way to do this is to add a known mass X of a standard (say
alumina) to a known mass Y of the glass + crystal sample, giving a
weight ratio f = X/Y of standard to sample. Then use x-ray diffraction
to get the weight ratio of the standard to only the crystalline part of
the sample
Hi all,
All I can think of is an exsolution of some type. But, this seems
difficult to imagine at a low temperature such as this.
- Kurt
-Original Message-
From: [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED]
Sent: Tuesday, May 22, 2007 12:29 PM
To: Jon Wright
Cc:
ters, the Dictionary says that the modern Italian
spelling is "conoscente" (can any of our Italian colleagues verify that?).
Thank you for all this fun discussion, but I will be sure to use my dictionary
the next time I post to this list.
Thanks for the correction! - Kurt
---
Kurt Leinenweber
Department of Chemistry
Arizona State University
Tempe, AZ 85287-1604
Phone: (480)-965-8853
Fax: (480)-965-2747
---
-Original Message-
From: Simon Billinge [mailto:[EMAIL PROTECTED]
Sent: Wednesday, June 07, 2006 11:26
a very enthusiastic discussion.
- Kurt
---
Kurt Leinenweber
Department of Chemistry
Arizona State University
Tempe, AZ 85287-1604
Phone: (480)-965-8853
Fax: (480)-965-2747
---
Well, I was basing my information on what the company that sells Jade told
me.
- Kurt
- Original Message -
From: "A. van der Lee" <[EMAIL PROTECTED]>
To: <[EMAIL PROTECTED]>
Sent: Wednesday, December 08, 2004 3:17 AM
On 7 D
s from Bruker itself.
- Kurt
- Original Message -
From: "William Bisson" <[EMAIL PROTECTED]>
To: <[EMAIL PROTECTED]>
Sent: Tuesday, December 07, 2004 9:58 AM
> Dear Kurt,
>
> Please may have a copy too? Will that work for D500 data?
>
> Regards
Bruker will send you their program raw2rawg for
free on request. It works for converting their RAW files into GSAS files,
at least on my D5000 system.
- Kurt c
- Original Message -
From:
Liliana
Viciu
To: [EMAIL PROTECTED
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
Thank you for this interesting discussion. Does this also apply to the ICSD
database? I have made tables from data taken from ICSD - am I going to go
to jail?
- Kurt
- Original Message -
From: "Brian H. Toby" <[EMAIL PROTECTED]>
To: <[EMAIL PROTECTED]>
ernational Tables with me, please correct me if I'm wrong
(there should be no sites with a fixed z parameter in P2/n).
- Kurt
---
Kurt Leinenweber
Department of Chemistry
Arizona State University
Tempe, AZ 85287-1604
Phone: (480)-965-8853
Fax: (480)-965-2747
---
-Original Me
Sorry Allen - I guess this new generation of crystallographers really is as
bad as you think!
- Kurt
---
Kurt Leinenweber
Department of Chemistry
Arizona State University
Tempe, AZ 85287-1604
Phone: (480)-965-8853
Fax: (480)-965-2747
---
-Original
P2/n has a center of symmetry? Please ignore my last post. - Kurt
---
Kurt Leinenweber
Department of Chemistry
Arizona State University
Tempe, AZ 85287-1604
Phone: (480)-965-8853
Fax: (480)-965-2747
---
-Original Message-
From: Von Dreele, Robert B. [mailto:[EMAIL
and Kurt,
P2/n has a 2-fold axis perpendicular to a glide plane, so it does have fixed
points (unlike e.g. R3c).
Best regards,
Magnus H. Sørby
> -Opprinnelig melding-
> Fra: Kurt Leinenweber [mailto:[EMAIL PROTECTED]
> Sendt: 31. mars 2004 08:55
> Til: [EMAIL PROTECTED]
>
the
structure of high pressure FeTiO3 which had space group R3c.
- Kurt
---
Kurt Leinenweber
Department of Chemistry
Arizona State University
Tempe, AZ 85287-1604
Phone: (480)-965-8853
Fax: (480)-965-2747
---
-Original Message-
From: [EMAIL
output format. Input is one thing, mistakes are
obvious, but output is quite another - the mistakes might not be noticed
until 3 AM at a beamline somewhere.
If anyone can think of a way to prevent this (standard open-source file
converters?) that would be great.
-
igh-Z ones?
- Kurt
-------
Kurt Leinenweber
Department of Chemistry
Arizona State University
Tempe, AZ 85287-1604
Phone: (480)-965-8853
Fax: (480)-965-2747
---
-Original Message-
From: Maxim V. Lobanov [mailto:[EMAIL PROTECTED]
Sent: Thursday, February 26, 2004 12:59 PM
To: [EMAIL
ter not to think about this too much when doing
crystallography.
- Kurt
-------
Kurt Leinenweber
Department of Chemistry
Arizona State University
Tempe, AZ 85287-1604
Phone: (480)-965-8853
Fax: (480)-965-2747
---
-Original Message-
t low temperature
Kurt,
I mean heavy in the atomic number.
Liliana
-Original Message- From: Kurt Leinenweber
[mailto:[EMAIL PROTECTED] Sent: Thu 2/26/2004 2:21 PM To:
[EMAIL PROTECTED] Cc: Subject: RE: Re: thermal
parameters at low temperature
Wait! I have to mention
hous boron?
- Kurt Leinenweber
-Original Message-
From: [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED]]
Sent: Tuesday, July 31, 2001 3:53 AM
To: [EMAIL PROTECTED]
Subject: RE: diamond powder source
Actually, I checked out a reference for "amorphous boron", namely the
Sarah,
People usually average along circles around the center, correcting for
2*pi*r, to get the intensity as a function of two theta. Whoever let you
use their CCD should have provided a program for you to convert the data
into a handy format such as GSAS.
- Kur
Anthony,
As far as I know, Windows only allows one unique program to automatically
open files with a particular extension. :-{
Kurt L
-Original Message-
From: Anthony Manerbino [mailto:[EMAIL PROTECTED]]
Sent: Tuesday, April 10, 2001 7:40 AM
To: '[EMAIL PROTECTE
Kaye (and others)
Did you get memory access violation errors when you tried to run expedt?
The same thing happened to me when I tried GSAS on the virtual PC. It runs
fine on a regular PC.
- Kurt Leinenweber
At 09:17 AM 3/21/00 -0800, you wrote:
>Has anyone successfully
I have tried, I also had density measurements from a pycnometer.
I found this to be a very useful independent check of the data.
I hope that helps.
- Kurt Leinenweber
At 06:41 PM 11/9/99 +0100, you wrote:
>
>Hello everybody!
>I am a new reader of
ilter!) Thanks!
- Kurt Leinenweber
*
Kurt Leinenweber
Dept. of Chemistry
Arizona State University
Tempe, AZ 85287-1604
Phone (480)-965-8853
Fax (480)-965-0474
Is there a special
way to deal with the thin samples? It seems like the absorption part of
the formula for peak intensities (for example, for phase fractions in
multiphase mixtures) will be changed.
- Kurt Leinenweber
*
Kurt Leinenwebe
happening...
- Kurt Leinenweber
*
Kurt Leinenweber
Dept. of Chemistry
Arizona State University
Tempe, AZ 85287-1604
Phone (480)-965-8853
Fax (480)-965-0474
asking about?
- Kurt Leinenweber
>How do I get GSAS to report weight fractions & their uncertainties in a
>.LST file?
>Thanks,
>
>Roger Mason
>
>
*****
Kurt Leinenweber
Dept. of Chemistry
Arizona State University
Tem
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