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-Original Message-
From: Frank Girgsdies [mailto:[EMAIL PROTECTED]
Sent: Wednesday, 29 October 2008 22:05
To: Rietveld_l@ill.fr
Subject: Anisotropic peak broadening with TOPAS
Dear Topas experts,
C
how to replace my clumsy GUI workaround
with some nice launch mode code, I'd
really appreciate that...
Cheers,
Frank
Frank Girgsdies wrote:
Dear Topas experts,
this is my first email to the list, so if you would like
to know something about my background, please refer to
the about me section
--
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
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
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 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 simply
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
/ the 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 when we
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
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
etimes 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 Rietveld_L lis
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 wrote
e 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
On 04.09.20
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
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
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
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