Hello Frantisek! Many thanks for this tip. I use v. 4.0. Best regards,
Łukasz Kruszewski > Dear Lukasz, > > I dont no which version of Topas do you use. Just for your information - > the current version Topas 5 enables you to calculate the correlation > matrix > directly from GUI. Just click on "correlation matrix button" a run > calculation. > > Frantisek Laufek > Czech Geological Survey > > > > > > ----- Původní zpráva ----- > Odesilatel: "Peter Y. Zavalij" <pzava...@umd.edu> > Příjemce: "Łukasz Kruszewski" <lkruszew...@twarda.pan.pl> > Kopie: "Cline, James Dr. (Fed)" <james.cl...@nist.gov>, rietveld_l@ill.fr > Datum: 2016-07-27 19:23 > Předmět: Re: CrySize error in TOPAS > > If you switch from GUI mode to launch mode and perform refinement, you > will see correlation matrix at the end of .inp file and can tell which > parameters correlate a lot and figure out what's causing such large error. > I also think that this error is not strange for such large cryst.size as > it is basically beyond the limt of the methods. > Peter > > > > > .................................................................... > Dr. Peter Y. Zavalij > Director - X-ray Crystallographic Center > University of Maryland, College Park, MD 20832 > > On Wed, Jul 27, 2016 at 1:07 PM, "Łukasz Kruszewski" > <lkruszew...@twarda.pan.pl> wrote: > Hello James. I just read the error that is reported for each refined > parameter in TOPAS. I obtain value like, e.g., 9000 nm, and the error is, > e.g., 205006. > > Best regards, > > Łukasz Kruszewski > > >> By what metric are you determining that the CrySize value is in error? >> >> >> James P. Cline >> Materials Measurement Science Division >> National Institute of Standards and Technology >> 100 Bureau Dr. stop 8520 [ B113 / Bldg 217 ] >> Gaithersburg, MD 20899-8523 USA >> jcl...@nist.gov >> (301) 975 5793 >> FAX (301) 975 5334 >> >> -----Original Message----- >> From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On >> Behalf Of "Lukasz Kruszewski" >> Sent: Wednesday, July 27, 2016 10:22 AM >> To: rietveld_l@ill.fr >> Subject: CrySize error in TOPAS >> >> Dera friends, >> >> I'm doing Rietveld refinements in TOPAS; I get rather good fit of the >> reflections, rather good wt.%, but I've observed large errors for the >> CrySize (Lorentzian) values for some introduced Structures. I've tried >> to >> change it by refining CrySize (Gaussian), but it only changed in few >> particular cases. I'm rather sure that the intrumental parameters >> (geometry of the diffractometer was analyzed with the use of LaB6, Si, >> and >> other standards) and corrections (sample displ. etc.) are OK and I >> suppose >> these factors shouldn't influence (?) the CrySize values. I always >> constrain the minimum (20 starting value) and maximum (10000 nm) value >> for >> CrySize; I usually refine strain, but I've noticed that it doesn't >> influence the results (at least the wt.% calculated). Rwp, goodness of >> fit >> and Durbin-Watson statistics R values are OK; also, the calculated >> background line is "flat", i.e., there is no mistaking of the background >> with reflections; the shapes of the reflections in the calculated >> diffractograms seem to be OK, too. I was thus wondering if these high >> errors coming from the CrySize are that important for the refinement? >> >> Best regards, >> >> >> -- >> Łukasz Kruszewski, Ph.D., adjunct >> Polish Academy of Sciences >> Institute of Geological Sciences >> Twarda 51/55 str. >> 00-818 Warsaw >> Poland >> > > > -- > Łukasz Kruszewski, Ph.D., adjunct > Polish Academy of Sciences > Institute of Geological Sciences > Twarda 51/55 str. > 00-818 Warsaw > Poland > > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Please do NOT attach files to the whole list > <alan.he...@neutronoptics.com> > Send commands to <lists...@ill.fr> eg: HELP as the subject with no body > text > The Rietveld_L list archive is on > http://www.mail-archive.com/rietveld_l@ill.fr/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > > > > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Please do NOT attach files to the whole list > <alan.he...@neutronoptics.com> > Send commands to <lists...@ill.fr> eg: HELP as the subject with no body > text > The Rietveld_L list archive is on > http://www.mail-archive.com/rietveld_l@ill.fr/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Please do NOT attach files to the whole list > <alan.he...@neutronoptics.com> > Send commands to <lists...@ill.fr> eg: HELP as the subject with no body > text > The Rietveld_L list archive is on > http://www.mail-archive.com/rietveld_l@ill.fr/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > -- Łukasz Kruszewski, Ph.D., adjunct Polish Academy of Sciences Institute of Geological Sciences Twarda 51/55 str. 00-818 Warsaw Poland
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please do NOT attach files to the whole list <alan.he...@neutronoptics.com> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
