Dear Armel,
Thanks for this nice quiz!
However, after identifying the following spectral impurities:
Cu K_beta,
W L_alpha1,2
W L_beta1,2,3,4 and
W L_gamma1,
I am stuck now, leaving bout 1/2 to 1/3 of the tiny extra peaks
unexplained.
Some of them look suspiciously like Cu K_alpha1+2 doubl
Dear Alan,
Is this updated macro downward compatible with TOPAS version 5?
If yes, I would edit my topas.inc and try it.
Thanks and cheers,
Frank
On 04.09.2023 10:44, alancoe...@bigpond.com wrote:
Hi Kurt
TOPAS models absorption edges well. Page 158 of the Technical Reference
at http://www.
rsatile macro language certainly has the
potential to model this feature correctly, but the version of the macro
that I am aware of needs to be improved...
With best wishes,
Frank
--
Frank Girgsdies
Fritz-Haber-Institut der Max-Planck Gesellschaft
Department of Inorganic Chemistry / CatLab
O
information, I went back to the PDF search.
Based on that, my best guess is that your sample could be Ho(Cr0.5Mn0.5)O3.
Best wishes and Happy New Year,
Frank Girgsdies
On 23.12.2022 06:16, KULDEEP SINGH wrote:
Hi all,
please help to refine this simple data of perovskite i am stuck in it.
angle 20-80
Dear Rietvelders,
Thank you for your numerous replies, which give me a bunch of references
to read through.
Please take my apologies that I'm not able to reply and say thank you to
all contributors individually.
With kind regards,
Frank Girgsdies
On 07.06.2019 15:36, Darren Broom
hod is sometimes overestimated,
leading to overinterpretation of the results.
Any suggestions?
Best wishes,
Frank Girgsdies
++
Please do NOT attach files to the whole list
Send commands to eg: HELP as the subject with no body text
The Riet
Hi Norberto,
just my two cents:
If you observe a discrepancy between observed and calculated intensities,
then it could also be that the calculated intensities are wrong.
Depending on the software you use for the Rietveld refinement, it may
happen that the wrong combination of space group setting
In the GUI mode, you simply initialize a parameter by entering
its name in into the grid on the "codes" tab, without the "=" sign!
This is equivalent to changing the line of code you've sent
from
Site OH num_posns 4 x 0 y 0 z 0.315309 occ O =oh; : 0.5 min =0; max =0.5;
beq 1
to
Site OH num_p
Zeolite database
http://www.iza-structure.org/databases/ etc
Alan.
Frank Girgsdies said:
Dear Alan,
isn't it a little bit unfair to list just the Pros but skip the Cons?
We used to have a FINDIT subscription several years ago. Sadly,
our purchasing department canceled the subscription wh
Dear Alan,
isn't it a little bit unfair to list just the Pros but skip the Cons?
We used to have a FINDIT subscription several years ago. Sadly,
our purchasing department canceled the subscription when we
got institutional access to the WWW version.
If I remember correctly, FINDIT had far more
Dear Liang,
I'm not sure if we are talking about the same "Z", but I'll
give it a try.
To the best of my knowledge, "Z" simply denotes the number
of formula units per unit cell.
In order to "determine" Z, we have to distinguish two
cases:
1) The crystal structure is known.
In this case, you simp
Hi Shishir,
I'd like to help, but I am not exactly sure what you want.
First, you are asking for "example code".
Does this mean that you want to work in launch mode instead
of using the GUI? If so, why?
Second, it would be important to know why exactly you want to
use simultaneous refinement.
Dear Ana,
maybe I am a little bit picky here, but actually you
cannot convert U(ij) into U(iso), because U(ij) result from
a fit with anisotropic displacement parameters, while
U(iso) results from a fit with isotropic displacement
parameters. Thus, to convert one into the other means
repeating th
--
Frank Girgsdies
Department of Inorganic Chemistry
Fritz Haber Institute (Max Planck Society)
--
antonio josé wrote:
Dear All.
I trying analyze phases in a steel sample using X-Ray technique. The
analysis of X-Ray pattern shows
r
experimental results, especially from
the shape analysis of electron microscopy.
I hope that my lengthy explanations are
clear enough and maybe useful for some
of you.
Thanks again to all people who sent
replies, especially to Peter Stephens!
Of course, If someone could teach me
how to replace
Original Message
Subject: Re: Fw: Anisotropic peak broadening with TOPAS
Date: Thu, 30 Oct 2008 08:43:07 +0100
From: Frank Girgsdies <[EMAIL PROTECTED]>
To: [EMAIL PROTECTED]
References:
<[EMAIL PROTECTED]>
Thanks a lot Peter for this piece of code.
It was re
. Solovyov
Institute of Chemistry and Chemical Technology
K. Marx av., 42
660049, Krasnoyarsk Russia
Phone: +7 3912 495663
Fax: +7 3912 238658
www.icct.ru/eng/content/persons/Sol_LA
***
--- On Wed, 10/29/08, Frank Girgsdies <[EMAIL PROTECTED]&g
__
Matthew Rowles
CSIRO Minerals
Box 312
Clayton South, Victoria
AUSTRALIA 3169
Ph: +61 3 9545 8892
Fax: +61 3 9562 8919 (site)
Email: [EMAIL PROTECTED]
-Original Message-
From: Frank Girgsdies [mailto:[EMAIL PROTECTED]
Sent: Wednesday, 29 October 2008 22:05
To: Rietveld_l@ill.fr
Subj
black box"
type of guy. I'm fully aware of the fact that
some insight into the things that go on inside
the "black box" is necessary to evaluate the
results for their physical relevance.
However, as my emphasis is on application of
XRD in chemistry and not on its fundament
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