Am Dienstag, den 23.03.2010, 08:56 + schrieb Christina Drathen:
> Dear all,
>
> I am working on a refinement of synchrotron-X-ray powder data; the fit
> is ok (though certainly not perfect) but I ended up with a confusingly
> small reduced chi^2:
> Rp = 23.4%
> wRp = 16.9%
> F^2 = 18.6%
> chi^
Am Freitag, den 19.02.2010, 11:21 +0100 schrieb Huy LE-QUOC:
> Dear Rietvelders,
>
> To avoid the gigantic peaks of Si substrate (which are too dominant over
> peaks of phases in investigation on a thin film of 3 micron), we have
> tried to take a scan theta-two theta with a shift of 3 degree fo
Having passed 8 weeks of development and debugging,
BGMN 5.0.0 is now set online with the major new feature
multiple device refinement <http://www.bgmn.de/multipledevices.html>.
Thank you for your attention
Joerg Bergmann, Dresden
For X-ray/Synchrotron: That depends from the difference of the atomic
numbers Z between A and B. If A and B are neighbors in the periodic
table, nearly impossible. If the difference is large, you may go down
to percents.
In the case of neighbors in the periodic table, there is the option
of using n
. Suppl. 26 (2007) 197-202
The program triplet TEIL/EFLECH/INDEX is available for
Windows and Linux, command line only.
Indexing triclinic K2Cr2O7
takes 2 hours on a 2.4GHz Phenom using all 4 cores, scanning
from cubic to triclinic.
Regards
Joerg Bergmann
Dear Rietveld users,
Just as a short notice: The BGMN Rietveld program is now capable
for Neutron CW patterns. As usual available for Windows, Linux and Mac.
Thank you for your audience.
Joerg Bergmann
In short: There may be crystallographic symmetry by disorder.
If both the complexes are randomly set to both the positions,
you may have indeed a symmetry center.
Joerg
Am Mittwoch, den 05.11.2008, 15:56 +0800 schrieb [EMAIL PROTECTED]:
> Dear all,
>
> Recently, I have refined the structure usin
Dear Colleagues,
just to inform you: The BGMN Rietveld program is now available for the
Mac too. Pricing for the full/academic licence will be similar to the
Windwos/Linux versions, a demo is available at www.bgmn.de.
Regards
Joerg Bergmann
and therefrom
preferred orientation.
Joerg Bergmann
On Mon, 2008-05-19 at 07:26 +0200, Alan Hewat wrote:
> > If you want it, it's texture. If you don't want it, it's preferred
> > orientation!
>
> Preferred orientation is what you get with X-rays; neutr
Hi Raju,
you may give EFLECH a try. It's no deconvolution program,
it's a model driven peak-decomposition program. It starts
with an empty pattern, does a lot of significance tests
and delivers a peak decomposition. By doing so it avoids increasing
noise which is typical for deconvolution. The pe
Prior to SRM660a, we have used annealed powder of pure Y2O3.
This was due to SRM660 having several sub-percent impurities,
which made it unusual for determining the instrumental profile.
Now, we use SRM660a, this is clean.
Regards
Joerg Bergmann
Am Dienstag, den 21.08.2007, 13:12 +0530 schrieb
to only 60% of computation time on a two-processor
machine compared to 100% while using only one processor.
That gives a parallel efficiency of 83%. See
www.bgmn.de
Regards,
Joerg Bergmann, Dresden
microscopy; therefore anisotropic, hkl-dependant line broadening
and/or strong preferred orientation must be concerned. Only
seldom such "phases real structure" is derived from the pattern
itself. But knowing them Rietveld QPA must introduce and refine
them for good results.
Regards
Joer
on process.
Regards
Joerg Bergmann
Am Mittwoch, den 21.02.2007, 13:58 -0600 schrieb Leopoldo Suescun:
> Hi,
>
> As far as I am concerned, synchrotron x-rays and neutron data could be
> represented in any x-axis unit without any problem other than the users
> preference or a conve
It's a principle of software design not to presume any kind of
equidistant data. Unfortunately, file formats for non-equidistant
data are seldom. So I could not implement any in BGMN, until now.
But, in principle, there is no restriction.
Regards
Joerg Bergmann
AlanCoelho wrote:
Represe
r Science and Technology Organisation
> PMB 1, Menai NSW 2234, Australia
>
> T: +61-2-9717+9479
> F: +61-2-9717+3606
> M: 0419 166 978
> E: [EMAIL PROTECTED]
> http://www.ansto.gov.au/ansto/bragg/staff/s_liss.html
> see also: http://liss.freeshell.org <http://liss.freeshell.org/>
>
>
>
>
--
Joerg Bergmann <[EMAIL PROTECTED]>
.
Regards
Joerg Bergmann
Am Mittwoch, den 21.02.2007, 21:03 +1100 schrieb Klaus-Dieter Liss:
> Dear Powder-Diffraction User,
>
> with the advancement of modern research infrastructure such as
> instruments, computing, complementary techniques, I like to raise again
> the necess
many cases, such problems are handled by non-crystallographers.
Why bothering them with "crystallographic details" they need not to
know about?
Regards
Joerg Bergmann
Am Dienstag, den 30.01.2007, 10:15 +0100 schrieb José M. Amigó:
> Dear All:
>
>
>
> I see that man
determine 21 unique numbers
from 15 parameters, in general.
Regards
Joerg Bergmann, Dresden
Am Freitag, den 27.10.2006, 16:33 +0500 schrieb [EMAIL PROTECTED]:
> Dear All,
> I am carying out Rietveld refinement of a deformed polycrystalline sample. WH
> plot shows anisotropic broadeni
solution, we have
.A distribution of only non-negative values, which should have
.expectation of zero
.positive, non-zero standard deviation
One can can simply see: such distribution is impossible,
it cannot exist!
Regards
Joerg Bergmann
simply are shiftet, and the background
changes. Things change with variable counting times. We have
done measurement with variable (sometimes very low) time
preselection, and the above correction for the estimated
values gave significant better R values.
Greetings
Joerg Bergmann, Dresden
Am Mi, 2004-10-06 um 12.43 schrieb Angel L. Ortiz:
> Does anyone know why the instrumental profiles (instrumental
> resolution) are generally Gaussian for low diffraction angles, whereas
> turns to Lorentzian for high diffraction angles?.
>
Both Gaussian as well as Lorentzian are rough approximat
To all users of BGMN:
as I found out, some parts of the www.bgmn.de site were corrupted.
Especially, the Windows plus Linux versions of the downloadable BGMN demo.
I have fixed this immediately.
J"org Bergmann, Dresden
[EMAIL PROTECTED]
===END FORWARDED MESSAGE==
UNS rietveld_l [EMAIL PROTECTED]
Hi Rietvelders,
here are some news:
1. A Korean scientist has asked me for the variable receiving slit
feature. Rigaku instruments have such slits. The Seifert firm is going to
support their diffractometers with variable receiving slits of high
quality (better than normal variable divergence slit
about 15 cps [as
>shown in figures he sent me]. The lobes were not symmetric [they span a
>detector Z range of -0.4 to +0.6mm with the central focal line from -0.15 to
>+0.15mm]. These lobes are lower than reported by Joerg Bergmann in
>www.bgmn.de/tubetails.html, but also the tube
On Mon, 3 Apr 2000 14:42:31 EDT, [EMAIL PROTECTED] wrote:
>If I were concerned and wanted to measure the tails, I would first make sure
>that they are present. To image the focal line or -spot by pinhole photograph
>is a sensitive test (it is an old trick to quickly find out if you are on a
>
On Sun, 2 Apr 2000 11:23:59 EDT, [EMAIL PROTECTED] wrote:
>I strongly suspect that the effects
>are negligible (if at all detectable) on a top of the line tube (like
>Philips/Holland) when the device is still within its useful life cycle and
>well conditioned.
Following our experiences with d
On Sat, 01 Apr 2000 19:31:21 +0200, Armel Le Bail wrote:
>I have some naive questions :
>
>I would like to hear exactly what is on my powder pattern:
> - Kalpha3
> - tube tails
> or both ??
>
G. H"olzer et al. (Phys. Rev. A 56 (1997) pp. 4554 ff.) have done the
latest, most accurate
Hi Rietvelders!
Following the great response (7) on the "tube tails", I have decided
to make a poster entitled "Advanced fundamental parameters model for improved
profile analysis" which simply follows the paper designed for the
ECRS5 conference proceedings. Because I have already submitted a po
Dear Jim,
On Tue, 28 Mar 2000 10:47:51 -0500, Jim Cline wrote:
>This is interesting; I've not seen it (nor have I looked for it).
>
>I have been investigating the "Kalpha3" matter in the course of the
certification of SRMs 640c (silicon) and 660a (LaB6) using the FPA code Topas.
I'll reporting
Hi all,
On Tue, 28 Mar 2000 16:13:11 +0200, Armel Le Bail wrote:
>I have a related question about the so-called Kalpha3.
>Trying to take account of it, I only obtain some slight increase
>in the Rp and Rwp, though the fit seems to have improved,
>at first glance.
>
>Has someone a powder pattern
Dear Rietvelders,
I have added the possibility to handle Learnt Profiles to the BGMN &
related programs suite. Actual level is now 3.0.0. Usability was
extended to Jun 30 2000. See www.bgmn.de or any of the IUCR CCP14 mirrors.
Thank you for your attention!
J"org Bergmann
[EMAIL PROTECTED]
Hi all!
Today, I have set online my doctoral thesis (dissertation, written in german).
It is entitled "Beitr"age zur Auswertung und Versuchsplanung in der
R"ontgenpulverdiffraktometrie", which I translate to "Contributions to
evaluation and experimental design in the fields of X-ray powder
diff
On Thu, 23 Sep 1999 13:40:38 +0200, Armel Le Bail wrote:
>J"org Bergmann wrote:
>>More for information: BGMN calculates ESDs for bond lengths, bond angles,
>>torsion angles, out-of-plane angles etc. on demand (see GOAL's). For
>>laboratory X ray sources, it has a superiour peak shape function
>>(
On Fri, 24 Sep 1999 12:08:46 -0500, Angel Luis Ortiz wrote:
>Hello,
>
> I would be grateful if someone could send me
>information about these references:
>
>* Caglioti, G., Paoletti, A. and Ricci, F.P., Nucl. Instrum. Method, (1958)
>3 223-228
>
>* Bergmann, J., Kleeberg, R., Taut, T. and
On Thu, 23 Sep 1999 13:40:38 +0200, Armel Le Bail wrote:
>J"org Bergmann wrote:
>>More for information: BGMN calculates ESDs for bond lengths, bond angles,
>>torsion angles, out-of-plane angles etc. on demand (see GOAL's). For
>>laboratory X ray sources, it has a superiour peak shape function
>>(r
Hi all BGMN users,
the usability of the BGMN demo plus related programs beta was extended
to Dec 31 1999. Actual release is 2.5.6. See www.bgmn.de or any of it's mirror.
J"org Bergmann
[EMAIL PROTECTED]
Dear BGMN users!
I have learnt from the server log file about some Linux users of the
BGMN demo. Therefore, I have rebuild all Linux programs (including BGMN
related) to actual level 2.5.1. Enjoy!
Joerg Bergmann
[EMAIL PROTECTED]
Hi All,
there is a "Easter egg" for all BGMN users. Following Lachlan Cranswick's
suggestion at EPDIC6 in Budapest, Aug 1998, I have implemented output
of ShelX FCF files starting with level 2.5.0. See
http://www.bgmn.de/variables.html#FCFOUT
These are observed and calculated F's plus calcul
On Thu, 25 Mar 1999 09:42:50 -03-30, Roger Mason wrote:
>Hi,
>
>I am interested in doing Rietveld work on layer silicates (especially
>pyrophyllite at the moment). I anticipate that there may be some problems
>in dealing with stacking disorder and different kinds of ordered stacking
>sequences wh
Hi all,
there are good news about BGMN: Starting from version 2.4.0 (which was
set up onto the BGMN site on Jan 31), a tube tails correction was added.
Please have a look at
http://www.bgmn.de
I cite from this site:
"At our opinion, tube tails are the strongest fault of fundamental
paramete
On Mon, 19 Jan 1998 12:08:23 -0600, Matthew Henrichsen wrote:
>I've heard from others at Northwestern University using Reitveld that
>thermal parameters cannot be reliably refined from x-ray powder
>diffraction data (XRPD). There are several published reports containing
>thermal parameters obt
Hi all,
I have added a short discussion about so-called "Tube tails" into
the BGMN site. Please see
http://www.bgmn.de/device.html#tubetails
I cite from this site:
>Since the time of our first usage of fundamental parameters profile model,
>our measurements are disturbed by so-called "tube tail
homepage, which includes a list of our actual publications.
Some of them fit the area of polymers Rietveld refinement.
Good luck!
Joerg Bergmann
[EMAIL PROTECTED]
On Wed, 30 Dec 1998 11:55:09 -0500, JIM FLORES[[EMAIL PROTECTED]] wrote:
>>Hi everyone
>>I need some help with the atomic positions for the Fe-Si DO3 structure.
>>
>>Can anyone help me?
>>
>>Thanks and happy new year.
>>
>>
>
>>
Hi all,
the BGMN site was updated, again. Look at:
http://www.bgmn.de
A detailed explanation was added: How to index the triclinic example
K2Cr2O7.
Enjoy!
Joerg Bergmann
[EMAIL PROTECTED]
Hi all,
as announced, there are new PC versions (level 2.3.9) available
on the BGMN server
http://www.bgmn.de
Especially, a new kind of anisotropy was introduced: ANISO4.
It is recommended for strain/stress in the manner
k2=ANISO4
There was an oral presentation of P.W. Stephens entitled
"R
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