... If you mean that no error is possible with a GUI, I must disagree. Verifying each parameter, one by one, twice, with any text editor, will be as efficient...
422
Armel Le Bail
armel@...
Oct 3, 2000 9:14 am
... For the SDPD Database, bibliography is verified once each year by using the ISI Current Contents CD-ROM (annual) with appropriate keywords. Of course...
423
Ariel Gomez
ariel_g_g@...
Oct 5, 2000 2:21 pm
Hi All, My colleagues are purchasing a new diffractometer, which will be dedicated to structure determination and Rietveld refinement. We thought about getting...
424
Armel Le Bail
armel@...
Oct 5, 2000 3:00 pm
... You will find a lot of comparisons at the following Web page, including data from systems equipped with Peltier cooled analyser : ...
425
cockcroft@...
Oct 5, 2000 5:55 pm
With regard to the geometry, I would suggest that you go for a transmission setup and not the standard Bragg-Brentano reflection one if you want a setup...
426
L. Cranswick
L.M.D.Cranswick@...
Oct 8, 2000 4:02 pm
For indexing purposes - how would the "transmission" mode system compare to a Bragg-Brentano reflection system? Lachlan. ... -- Lachlan M. D. Cranswick ...
427
ROBIN SHIRLEY (USER)
R.Shirley@...
Oct 9, 2000 9:47 am
In general, if I had to carry out indexing work from a *single* set of powder diffraction data, I would prefer it to be collected in transmission geometry...
428
cockcroft@...
Oct 9, 2000 12:54 pm
I basically agree with Robin Shirley's earlier comments. I would add that the transmission setup can be optimized further than we do here regarding resolution...
429
L. Cranswick
L.M.D.Cranswick@...
Oct 9, 2000 1:21 pm
If transmission setup is recommended for Rietveld as given below: What methods are used for handling absorption/packing density so that thermal parameters can...
430
XIA Changtai
cxia@...
Oct 10, 2000 3:04 am
Dear All, I'm trying to use the Hydrogen addition function of Babel by Pat Walters and Matt Stahl, however, not yet scceed. I may having problem with the file...
431
Armel Le Bail
armel@...
Oct 10, 2000 7:51 am
... The file extension is different for Babel... You have to rename either a .ins or .res classic SHELX file into a .she file recognized by Babel. Not obvious...
432
Armel Le Bail
alb@...
Oct 11, 2000 12:35 pm
... About the Kalpha-2 component, I have a different point of view. In order to explain it, I have installed some figures in a Web page entitled : "K-alpha :...
433
cockcroft@...
Oct 11, 2000 2:25 pm
... I prefer to believe my eyes (given that the 3 ifs mentioned in your web page are not satisfied in my experience) - afterall that is why ones uses obs &...
434
Armel Le Bail
armel@...
Oct 11, 2000 2:49 pm
... Well, even if not completely resolved, the alpha-2 component is removable by one of the 50 or so alpha-2 correction methods (almost all published in the...
435
Jaap Vente
jaap@...
Oct 11, 2000 3:12 pm
The discussion is now should one buy a machine with or without primary monochromater, or in other words without or with Kalpha2. In my experience based on...
436
Jon Wright
jpw22@...
Oct 11, 2000 3:24 pm
... It'd also be interesting to see if our what our eyes can see could agree with physics and mathematics. I prefer when they do :) How do the numbers compare...
437
Armel Le Bail
armel@...
Oct 11, 2000 3:36 pm
... I agree, perfection is not in that world. However, I would not say NOT reliable, I would say only slightly imperfect. And about imperfection, it is also...
438
cockcroft@...
Oct 11, 2000 3:55 pm
... Use a Rietveld with mu.r built in that takes account of the absorption - though to some extent the success of this will depend on the severity of the...
439
Shankland, K (Kenneth)
k.shankland@...
Oct 13, 2000 8:01 am
SCIENTIFIC PROGRAMMER IN DATA ANALYSIS (3 years Fixed-Term) ISIS Facility, Rutherford Appleton Laboratory, Oxfordshire ISIS is the world's leading pulsed...
440
Georges Denes
gdenes@...
Oct 14, 2000 12:46 am
Hi everyone: One of our graduate students is looking for the crystal data for Lu2O3 (unit-cell parameters, x y z of the atoms, etc...) and he cannot find them....
441
Joe Rongen
joe@...
Oct 14, 2000 1:41 am
... From: "Georges Denes" <gdenes@...> To: <sdpd@egroups.com> Sent: Friday, October 13, 2000 8:47 PM Subject: [sdpd] Re: crystal structure of...
442
Guilhem Dezanneau
gdezano@...
Oct 14, 2000 10:02 am
Hi, found in Crystal structures - Wyckof - vol.2 Lu2O3- bixbyite structure - Ia3 - a=10.391 Lu1 0.25 0.25 0.25 Lu2 u 0 0.25...
443
Georges Denes
gdenes@...
Oct 16, 2000 5:16 pm
Hi Guilhem: Many thanks for your answer. I had told the student to look in Wyckoff. He said he did and found the structure of all the other Ln2O3, but that of...
444
L. Cranswick
L.M.D.Cranswick@...
Oct 17, 2000 6:11 pm
(As a powder can be a collection of small micro-crystals suitable for being solved by synchrotron based single crystal hardware, am also posting this here -...
445
cockcroft@...
Oct 18, 2000 5:00 pm
Advanced Certificate in Powder Diffraction on the Web 2000/2001 Web site: http://pd.cryst.bbk.ac.uk/pd/ This is a brief reminder that this powder diffraction...
446
XIA Changtai
cxia@...
Oct 19, 2000 7:58 pm
Dear All, I wish to know how to set the initial value of halfwidth parameters when refine the peak as an anisotropic variable pseudo-Voigt one (e.g. the BaGaF5...
447
Armel Le Bail
armel@...
Oct 23, 2000 3:28 pm
Hello, Wanting to add to an internet course some more teaching by using a software very recently released to academic research (PowderSolve), I asked for the...
448
L. Cranswick
L.M.D.Cranswick@...
Oct 23, 2000 4:59 pm
... If it takes 5 minutes for a user to graphically set up a PowderSolve run on a trial cell - and a few hours(?) of muddling around in ESPOIR getting the...
449
Armel Le Bail
armel@...
Oct 23, 2000 5:53 pm
... Seems that your working method is especially bad with ESPOIR. It will not take more than 5 minutes to extract one of the 200000 molecules from...
450
Armel Le Bail
armel@...
Oct 23, 2000 7:16 pm
Lachlan wrote, ... For a good powder (1 < grain size < 5 microns), that would not be possible. And this is exactly why SDPD has some interest. The result from...
