Re: some uncertainties regarding the Rietveld refinement results in TOPAS

2024-11-08 Thread Matthew Rowles
s have a kind request of a help here: >> >> - does the Absorption correction also influences microabsorption? This >> question arose due to somewhat lowered expected wt.% of pyrite (19 >> instead of 25), FeS2, even though all the used parameters (Absorption, >> CrySize,

Re: [External] Re: some uncertainties regarding the Rietveld refinement results in TOPAS

2024-11-08 Thread Matthew Rowles
with the exception > of a certified standard), and if your materials' compositions change, you > can expect the uc parameters to vary. Even if they change by only a small > amount, they can have a significant effect on the fit. I would not fix the > uc parameters in a refinement

Re: some uncertainties regarding the Rietveld refinement results in TOPAS

2024-11-07 Thread Daniel Chateigner
mple components) were checked and proven to give value > error, i.e., being physically meaningful for the refinement model. I was wondering how this supposed non-precision for pyrite could be addressed... - Is it worthy to use the parameter known as "Sample Thickness", as

Re: some uncertainties regarding the Rietveld refinement results in TOPAS

2024-11-06 Thread Matthew Rowles
r all the sample components) were checked and proven > to give value > error, i.e., being physically meaningful for the > refinement model. I was wondering how this supposed non-precision for > pyrite could be addressed... > > - Is it worthy to use the parameter known as "Sample Thick

some uncertainties regarding the Rietveld refinement results in TOPAS

2024-11-06 Thread Łukasz Kruszewski
CrySize, Strain - for all the sample components) were checked and proven to give value > error, i.e., being physically meaningful for the refinement model. I was wondering how this supposed non-precision for pyrite could be addressed... - Is it worthy to use the parameter known as "

Re: refinement

2023-01-06 Thread Le Bail Armel
Nice job !Happy new year.Armelenvoyé : 6 janvier 2023 à 12:36de : Frank Girgsdies à : KULDEEP SINGH <2019phdph...@curaj.ac.in>, rietveld_l@ill.frobjet : Re: refinementDear Kuldeep,First of all, a refinement (I suppose you mean Rietveld refinement?) requires a crystal structure model, wh

Re: refinement

2023-01-06 Thread Frank Girgsdies
Dear Kuldeep, First of all, a refinement (I suppose you mean Rietveld refinement?) requires a crystal structure model, which in turn requires that you have a rather precise knowledge about the identity/composition of the crystalline phase you want to refine. XRD is not an elemental analysis

Re: refinement

2022-12-22 Thread KULDEEP SINGH
moved from the list. Please read > the instructions for your refinement program and try again. If you really > are stuck, say something specific about the problem you have. What > experience do you have? If you are a student, get help first from your > local professor or another colleague. >

Re: refinement

2022-12-22 Thread Alan W Hewat
"Please do NOT attach files to the whole list". This message appears immediately before the file you attached to the whole list. If you do it again, you will be removed from the list. Please read the instructions for your refinement program and try again. If you really are stuck, say

refinement

2022-12-22 Thread KULDEEP SINGH
Hi all, please help to refine this simple data of perovskite i am stuck in it. angle 20-80 step size 0.01 wavelength 1.5404 *Kuldeep Singh* *Research Scholar* *Department of PhysicsCentral University of Rajasthan* *Bandarsindri-305817* *District-Ajmer, Rajasthan* ᐧ Sheet1.dat Description: Binar

Re: refinement

2022-09-15 Thread Le Bail Armel
dy can provide me Rietveld refinement of the following data.angle 10-90scane step 0.01Pyrochlore compound Fe2Mn2O7Kuldeep SinghResearch ScholarDepartment of PhysicsCentral University of RajasthanBandarsindri-305817District-Ajmer, Rajasthanᐧ++

refinement

2022-09-15 Thread KULDEEP SINGH
Anybody can provide me Rietveld refinement of the following data. angle 10-90 scane step 0.01 Pyrochlore compound Fe2Mn2O7 *Kuldeep Singh* *Research Scholar* *Department of PhysicsCentral University of Rajasthan* *Bandarsindri-305817* *District-Ajmer, Rajasthan* ᐧ fmo.DAT Description: Binary

[SUSPECTED SPAM] refinement

2022-05-20 Thread KULDEEP SINGH
Hi all, I want to know that the spinel and pyrochlore Wyckoff positions may be the same? *Kuldeep Singh* *Research Scholar* *Department of PhysicsCentral University of Rajasthan* *Bandarsindri-305817* *District-Ajmer, Rajasthan* ᐧ ++ Ple

Regarding form factor refinement

2020-07-01 Thread Archna Sagdeo
Dear Rietvelders, While fitting the anomalous x-ray diffraction pattern, I am not able to refine the form factor of the element, about the edge of which x-ray diffraction measurements have been performed. I am able to give the parameters f' and f" from the option pattern->user scattering parameter,

Powder Diffraction and Rietveld Refinement School 2020

2019-10-28 Thread EVANS, IVANA R.
Dear All, The biennial Powder Diffraction & Rietveld Refinement School at Durham University will take place 29th March-2nd April 2020. The information about the School content and format, practical information (deadlines and fees) and the application link are available at: h

Re: Simultaneous refinement of multiple atoms sharing same site

2019-09-02 Thread Jean-Marc Joubert
Dear Ahmed, two different things should be distinguished: - the physical possibility do the refinement - the mathematical way do implement the constraints in eg Fullprof Concerning the first point, as it has already been pointed out, it is not possible to refine site occupancies of two atoms

Re: Simultaneous refinement of multiple atoms sharing same site

2019-09-02 Thread Matthew Rowles
Our chemical engineers like to make perovskites with about 6 elements in two sites for their solid state fuel cells... On Mon, 2 Sep. 2019, 16:15 Le Bail Armel, wrote: > If more than 2 atoms sharing the same site, then fire the chemist... > > Armel > +

Re: Simultaneous refinement of multiple atoms sharing same site

2019-09-02 Thread Le Bail Armel
If more than 2 atoms sharing the same site, then fire the chemist... Armel ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-arc

Re: Simultaneous refinement of multiple atoms sharing same site

2019-09-02 Thread Daniel M . Többens
independently. In praxis such a refinement will be ridiculously unstable in most cases. Fullprof in particular allows, in addition to the hard parameter coupling you mentioned in the initial mail below, soft linear restraints. For this you put NLI = 1 (or higher, for multiple restraits), and add a

Re: Simultaneous refinement of multiple atoms sharing same site

2019-09-02 Thread Ahmed Subrati
Dear all, Thank you very much for your prompt and kind suggestions. Best regards, Ahmed Subrati From: Luca Lutterotti Sent: Monday, September 2, 2019 7:22 AM To: Ahmed Subrati ; rietveld_l@ill.fr Subject: Re: Simultaneous refinement of multiple atoms sharing

Re: Simultaneous refinement of multiple atoms sharing same site

2019-09-02 Thread Luca Lutterotti
With 3 atoms, as Larry and Alan explain it cannot be done unless you have additional info (e.g. chemical info). In our lab, if the three atoms or at least 2 are in the range for XRF, we do a combined XRD+XRF refinement. Luca ---Luca Lutterotti

Re: Simultaneous refinement of multiple atoms sharing same site

2019-09-01 Thread Leonid Solovyov
>how three atoms, sharing the same xyz position, could be refined in terms of >their occupancies via FullProf One of many possible options is to set 11.0 for one atom and -10.5 for the two others. *** Leonid A. Solovyov Institute of Chemistry

Re: Simultaneous refinement of multiple atoms sharing same site

2019-08-31 Thread Alan Hewat
Even with neutron diffraction :-) you can only refine the scattering power (length) of each site. When you refine the occupancy of two atoms on a single site you are adding additional "information" by assuming that the site is fully occupied by one or the other. That may be true, or not. If the sca

Re: Simultaneous refinement of multiple atoms sharing same site

2019-08-31 Thread Larry Finger
On 8/31/19 9:44 AM, Ahmed Subrati wrote: Dear all, I wanted to ask how three atoms, sharing the same xyz position, could be refined in terms of their occupancies /via /FullProf. We know that for the case of two atoms, the first atom is set as 11.0 and the second one as -11.0 so that their sum

Simultaneous refinement of multiple atoms sharing same site

2019-08-31 Thread Ahmed Subrati
Dear all, I wanted to ask how three atoms, sharing the same xyz position, could be refined in terms of their occupancies via FullProf. We know that for the case of two atoms, the first atom is set as 11.0 and the second one as -11.0 so that their sum is unity, but how would be the case for thre

RE: Mixed refinement Topas example

2018-11-02 Thread Cline, James Dr. (Fed)
james.cl...@nist.gov (301) 975 5793 -Original Message- From: rietveld_l-requ...@ill.fr On Behalf Of Luzia Germann Sent: Friday, November 02, 2018 9:17 AM To: rietveld_l@ill.fr Subject: Re: Mixed refinement Topas example Hey François, You can find an example (with input file) on John&#

Re: Mixed refinement Topas example

2018-11-02 Thread Luzia Germann
noire : Dear Rietveld users, I am starting with Topas5.0 commercial, and I would like to do a mixed X-Ray-Neutron refinement directly on GUI mode. Does anyone can send me an example of *.PRO file or even an *.INP file to to the refinement in launch mode. The neutron data are with con

Mixed refinement Topas example

2018-11-02 Thread François Goutenoire
Dear Rietveld users, I am starting with Topas5.0 commercial, and I would like to do a mixed X-Ray-Neutron refinement directly on GUI mode. Does anyone can send me an example of *.PRO file or even an *.INP file to to the refinement in launch mode. The neutron data are with constant

Re: The development of powder profile refinement...

2018-08-10 Thread Larry Finger
ingle individual. Profile Refinement was perhaps an idea "whose time had come" with the application of computers. But the stroke of genius was to refine the structure directly from the data points, rather than first refine structure factors. Even that may have been simply because compute

Re: The development of powder profile refinement...

2018-08-10 Thread Alan Hewat
Thanks Henk (and Bob). It's a story that must be quite common in science. Humans like to simplify, and identify with heros. Humanity teaches us that we stand on the shoulders of others. Few discoveries, especially in science, are made by a single individual. Profile Refinement was perhaps an

2018 Powder Diffraction & Rietveld Refinement School, Durham

2018-01-10 Thread EVANS, IVANA R.
Dear All, The biennial Powder Diffraction & Rietveld Refinement School at Durham University will take place 8-12th April 2018. The applications deadline is approaching - online applications can be submitted until the end of next week, 19 January 2018, at the School web

2018 Powder Diffraction & Rietveld Refinement School, Durham

2017-10-23 Thread EVANS, IVANA R.
Dear All, The biennial Powder Diffraction & Rietveld Refinement School at Durham University will take place 8-12th April 2018. As in previous years, we will offer a combination of lectures covering the theoretical aspects of powder diffraction and Rietveld refinement, classroom-based &quo

Announcement of 2017 school "Modern Methods in Rietveld Refinement and Structural Analysis"

2017-03-13 Thread Khalifah, Peter
We are pleased to announce that the third annual "Modern Methods in Rietveld Refinement for Structural Analysis" school will be held from June 18-23, 2017, at Oak Ridge National Laboratory in close partnership with the Shull-Wollan Center Joint Institute for Neutron Sciences (Uni

RE: Refinement of birnessite type layered manganese oxides

2017-01-22 Thread Marine Reynaud
Dear Nadya, I would recommend the use of the program FAULTS to refine powder diffraction data of your birnessite-type layered manganese oxides containing stacking faults. FAULTS is indeed a program developed for the refinement of diffraction data of materials with planar defects, and in

Re: Refinement of birnessite type layered manganese oxides

2017-01-17 Thread GREGORKIEWITZ MICHAEL
dear Nayda, a bit late, but may be still useful for you: we worked on Rietveld refinement of a birnessite impurity considering various stacking types - without much success, but in our ms you can find references to different models, and a quite surprising result for our "birnessite&qu

Refinement of birnessite type layered manganese oxides

2016-12-21 Thread Nayda Patricia Arias Duque
Hello . I am trying to refine birnessite type layered manganese oxides and I want to know how can I identify stacking faults on this type of materials?. Thank you in advance for your information, Best Regards and Merry Christmas Nayda Patricia Arias Duque PhD Candidate in Chemical Engineering N

Second announcement: Powder Diffraction & Rietveld Refinement School, Durham 2016

2015-11-16 Thread EVANS I.R.
Dear All, The biennial Powder Diffraction & Rietveld Refinement School at Durham University will take place 10-14th April 2016. As in previous years, we will offer a combination of lectures covering the theoretical aspects of powder diffraction and Rietveld refinement, classroom-based

2016 Powder Diffraction & Rietveld Refinement School, Durham

2015-10-05 Thread EVANS I.R.
Dear All, The biennial Powder Diffraction & Rietveld Refinement School at Durham University will take place 10-14th April 2016. As in previous years, we will offer a combination of lectures covering the theoretical aspects of powder diffraction and Rietveld refinement, classroom-based

Need Your Help in Structure Refinement

2015-07-06 Thread Sirous Khabbazabkenar (Student)
Dear All, Hope my e-mail finds you well. I am a beginner in Rietveld Analysis and I am working on structure refinement of my powder diffraction data. For structure refinement of my XRD data ( taken from pure ZnO powder) what I realized is, I should perform a Pawley refinement. It actually gives

RE: information for rietveld refinement

2015-02-26 Thread Sitepu, Husinsyah
p...@aramco.com> http://scholar.google.com/citations?hl=en&user=cUTV8HkJ&view_op=list_works&pagesize=100 From: alan.he...@gmail.com [mailto:alan.he...@gmail.com] On Behalf Of Alan Hewat Sent: Wednesday, July 16, 2014 9:43 AM To: rietveld_l@ill.fr Subject: Re: information f

Re: Quantification and rietveld refinement

2014-09-11 Thread gwilherm . nenert
PM Subject:Quantification and rietveld refinement Sent by:rietveld_l-requ...@ill.fr Dear rietvelds I have some samples, all with the same two phases: alumina and crocoite (PbCrO4) (electrochemical bath). I use Cobalt radiation. Indexing, I use always the same two ICDD files, 74-0323 for alum

RE: Quantification and rietveld refinement

2014-09-06 Thread Whitfield, Pamela S.
: Friday, September 05, 2014 12:44 PM To: rietveld_l@ill.fr Subject: Quantification and rietveld refinement Dear rietvelds I have some samples, all with the same two phases: alumina and crocoite (PbCrO4) (electrochemical bath). I use Cobalt radiation. Indexing, I use always the same two ICDD

Re: Quantification and rietveld refinement

2014-09-05 Thread David L. Bish
set of educational material on Rietveld refinement using GSAS+EXPGUI at the APS-11BM site (http://www.aps.anl.gov/Xray_Science_Division/Powder_Diffraction_Crystallography/) and additional resources at http://11bm.xray.aps.anl.gov/resources.html. If you don´t have experience with Rietveld analysis and

Re: Quantification and rietveld refinement

2014-09-05 Thread Leopoldo Suescun
Prezado Nelson, You can find CIF files for both alumina and crocoite phases at the Crystallography Open Database (www.crystallography.net) looking for chemical elements. An excellent set of educational material on Rietveld refinement using GSAS+EXPGUI at the APS-11BM site ( http

Quantification and rietveld refinement

2014-09-05 Thread Nelson
semiquantification of software for know the quantification of each phase betwen the samples. Wuhere i can find the right cif files for this two phases, for introduce in High score plus and made Rietveld refinement. Where i can find a manual or exemples of how to make a rietveld refinement of this XRD. I

Re: information for rietveld refinement

2014-07-15 Thread Alan Hewat
> Im student researcher I need a guidelines for refinement structure double perovskite > using fullprof or other software in case to reduce Factors and than draw structures Dear Colleague. It is difficult to reply to such a general query. You could start by reading the FullProf manu

Rietveld refinement for beginners: bring your data!

2014-06-08 Thread gwilherm . nenert
Dear Rietvelders, I would like to bring to your attention the following satellite meeting of the IUCr congress in Montreal. Rietveld refinement for beginners: bring your data! Location InterContinental Montréal 360 Rue Saint Antoine Ouest, Montreal, QC H2Y 3X4, Canada Date August 4th, 2014

RE: Site occupancies refinement (Many Thanks)

2014-04-29 Thread NAVEED ZAFAR
Dear Dr Peter Stephens, Dr. Martin Fisch and Dr. Noberto Masciocchi, Many thanks for your reply and useful tips.In particularcomments from Dr. Noberto M. and for sparing time in rearranging my .INP file. Best regards, Dr Naveed Zafar Ali Subject: Re: Site occupancies refinement Date: Mon, 28 Apr

Re: Site occupancies refinement

2014-04-28 Thread Peter Stephens
://mini.physics.sunysb.edu/~pstephens Please update your records to my new email: peter.steph...@stonybrook.edu On Mon, Apr 28, 2014 at 7:39 AM, NAVEED ZAFAR wrote: > > > *Dear Rietvelders,* > I was actually doing the site (occupancy) refinement using TOPAS 4.1 > software. > While stud

Site occupancies refinement

2014-04-28 Thread NAVEED ZAFAR
Dear Rietvelders, I was actually doing the site (occupancy) refinement using TOPAS 4.1 software.While studying the effect of doping on one crystallographic site. We normally refine the sites of interest employ the following methodology.Consider e.g., Pervoskite structure (ABO3) as an

Powder Diffraction and Rietveld Refinement School, Durham 2014: approaching deadline

2014-01-09 Thread EVANS I.
Dear All, The biennial Powder Diffraction & Rietveld Refinement School will take place at Durham University, 30th March - 3rd April March 2014. As in previous years, the course will offer a combination of lectures covering the theoretical aspects of powder diffraction and Rietveld refine

Powder Diffraction and Rietveld Refinement School, Durham 2014

2013-11-12 Thread EVANS I.
Dear All, The biennial Powder Diffraction & Rietveld Refinement School will take place at Durham University, 30th March - 3rd April March 2014. As in previous years, the course will offer a combination of lectures covering the theoretical aspects of powder diffraction and Rietveld refine

RE: What is a good sequence for refinement of (U,V,W) of a multiphase sample ?

2010-02-08 Thread Maxim V. Lobanov
ssentially the same: Y=0.0323 and X refines to zero. Maybe this helps... Sincerely, Maxim. -Original Message- From: Huy LE-QUOC [mailto:huy.le-q...@lpsc.in2p3.fr] Sent: Monday, February 08, 2010 1:51 PM To: Maxim V. Lobanov Subject: Re: What is a good sequence for refinement of (U

RE: What is a good sequence for refinement of (U,V, W) of a multiphase sample ?

2010-02-04 Thread Alan Hewat
>> I have found that their (U,V,W) refined parameters seem to be very correlated. The Cagliotti formula FWHM**2=W+V.tan(theta)+U.tan**2(theta) with parameters U,V,W represents instrument line width FWHM as a function of scattering angle 2.theta for a conventional "neutron powder diffractometer".

RE: What is a good sequence for refinement of (U,V,W) of a multiphase sample ?

2010-02-03 Thread Maxim V. Lobanov
for refinement of (U,V,W) of a multiphase sample ? you better refine uvw globally for the sample and then Lorentzian x and y individually for each phase. uvw should be constant for a given diffractometer setting and you might get it from an independent refinement of a standard. best miguel On 3

Re: What is a good sequence for refinement of (U,V,W) of a multiphase sample ?

2010-02-03 Thread gregor
you better refine uvw globally for the sample and then Lorentzian x and y individually for each phase. uvw should be constant for a given diffractometer setting and you might get it from an independent refinement of a standard. best miguel On 3 Feb 2010 at 15:41, Huy LE-QUOC wrote: > D

What is a good sequence for refinement of (U,V,W) of a multiphase sample ?

2010-02-03 Thread Huy LE-QUOC
Dear Rietvelders, I'm currently doing Rietveld refinements (with FullProf) for a multiphase sample whose 3 phases with space groups Fm3m, P63/m and I41a/md. The problem is the reflections of these 3 phases are very superposed and hence I have found that their (U,V,W) refined parameters seem t

Problem with the refinement of spinel structures

2010-01-09 Thread muhammad ali
dear all when we are using the FULLPROF software for the rietveld refinement of  spinel structure, the refinement stops because of errot of singular matrix. As the corresponding  space space group is Fd-3m (space group with inversion center), what should be done to overcome this problem

Powder Diffraction & Rietveld Refinement School 2010: deadline reminder

2009-12-10 Thread EVANS I.
Dear All, Just a reminder of the approaching applications deadline (31st December) for the Powder Diffraction and Rietveld Refinement School in Durham, UK. The EPSRC/IUCr/PCG-SCMP supported biennial Powder Diffraction and Rietveld Refinement School will take place at Durham University, 18th

Re: Rietveld refinement in TOPAS with parallel beam geometry

2009-12-04 Thread Patrick Price
Patrick, > > > From: Patrick Price [patrickpric...@gmail.com] > Sent: Friday, December 04, 2009 6:30 AM > To: Rietveld_l@ill.fr > Subject: Rietveld refinement in TOPAS with parallel beam geometry > > Since this is my first post I will start with a brief introduct

RE: Rietveld refinement in TOPAS with parallel beam geometry

2009-12-04 Thread Cline, James Dr.
Patrick, From: Patrick Price [patrickpric...@gmail.com] Sent: Friday, December 04, 2009 6:30 AM To: Rietveld_l@ill.fr Subject: Rietveld refinement in TOPAS with parallel beam geometry Since this is my first post I will start with a brief introduction. My

Rietveld refinement in TOPAS with parallel beam geometry

2009-12-04 Thread Patrick Price
Rietveld refinement techniques. I have recently taken a scan of the NIST line profile 660 LaB6 standard followed by scans of my perovskite powders using a step size of 0.02 degrees and scan time of 4 seconds. Most of the articles I have read are specific to convergent/divergent beam geometries and I do

Powder Diffraction & Rietveld Refinement School 2010

2009-10-05 Thread EVANS I.R.
Dear All, The EPSRC/IUCr/PCG-SCMP supported biennial Powder Diffraction and Rietveld Refinement School will take place at Durham University, 18th - 22nd April 2010. The course will offer a combination of lectures covering the theoretical aspects of powder diffraction and Rietveld refinement

plotting sequential fullprof refinement

2009-08-26 Thread Joost van Duijn
Hi, I am fitting some variable temperature data using the sequential refinement option in Fullprof on a Mac and was wondering if anybody has tried this and if so how they mannaged to plot the data from the corresponding *.seq file. The seq button in winplotr-2006 to do this does not appear to

model based structure refinement

2009-08-26 Thread muhammad ali
dear all if the sufficient knowledge about the structure is known(eg. lattice parameters, space group, approximate atomic positions etc), then what must be the stategy to solve similar structures. i m working on soft ferrites which have spinel structureand space group Fd-3m. i have made a lot o

Re: LP factor in the Rietveld refinement

2009-07-30 Thread Leonid Solovyov
*** --- On Mon, 7/27/09, Nicolae Popa wrote: > From: Nicolae Popa > Subject: Re: LP factor in the Rietveld refinement > To: "Leonid Solovyov" , rietveld_l@ill.fr > Date: Monday, July 27, 2009, 11:04 AM > Right, but specially for students- > beginne

Re: LP factor in the Rietveld refinement

2009-07-27 Thread Nicolae Popa
Right, but specially for students- beginners we must be much, let say, didactic LP means (Lorentz) * (Polarisation) What is important in Rietveld refinement when a lot of mirrors & monochromators are present is how they change (Polarization) because (Lorentz) is changed by adding fac

RE: LP factor in the Rietveld refinement

2009-07-25 Thread Leonid Solovyov
measurements one might consider refining the LP value as was mentioned by Kurt and Peter. Besides the angular range, the correlation with thermal parameters, and the instrument alignment, one more problem of the LP refinement is the correct choice of the atomic scattering curves in accordance with the

RE: LP factor in the Rietveld refinement

2009-07-25 Thread Peter Y. Zavalij
That's right. LP refinement works just fine within TOPAS but angular range as wide as possible is needed. If it is up to 140-150 deg. 2thteta LP does not correlate much with thermal parameters. Refined LP is not exact but very close. Peter Zavalij  X-ray Crystallographic Center Universi

RE: LP factor in the Rietveld refinement

2009-07-25 Thread Kurt Leinenweber
etveld_l@ill.fr Subject: Re: LP factor in the Rietveld refinement In this context: What about the LP for a Goebel mirror followed by a 4-bounce or 2-bounce primary monochromator? Best regards angel l. ortiz > > As far as I know, for X-ray mirrors the LP angle is

Re: LP factor in the Rietveld refinement

2009-07-25 Thread alortiz
09, chu...@hkusua.hku.hk wrote: > >> From: chu...@hkusua.hku.hk >> Subject: Re: LP factor in the Rietveld refinement >> To: "Ross H Colman" >> Cc: rietveld_l@ill.fr >> Date: Saturday, July 25, 2009, 4:16 AM >> Dear Ross, >> >>

Re: LP factor in the Rietveld refinement

2009-07-25 Thread Leonid Solovyov
/l_solovyov *** --- On Sat, 7/25/09, chu...@hkusua.hku.hk wrote: > From: chu...@hkusua.hku.hk > Subject: Re: LP factor in the Rietveld refinement > To: "Ross H Colman" > Cc: rietveld_l@ill.fr > Date: Saturday, July 25,

Re: LP factor in the Rietveld refinement

2009-07-24 Thread chuisy
refinement To: rietveld_l@ill.fr Dear all, Just to be complete, the Topas technical reference manual also gives the LP values for a few other common monchromators: Pg109 "Values for most common monochromators (Cu radiation) are: Ge : 27.3 Graphite : 26.4 Quartz : 26.6" Regards R

Re: Refinement of spiral magnetic structure from neutron powder diffraction

2009-07-24 Thread Jon Wright
Hi Andrew, A word on GSAS vs Fullprof: GSAS can only handle a magnetic structure that can be defined by a unit cell. So, your incommensurate structure would need to be close to a lock-in value to work, i.e. (0 0 0.32) is close to (0 0 1/3). While it is a lot easier to use a super cell, the

Re: AW: LP factor in the Rietveld refinement

2009-07-23 Thread Leonid Solovyov
*** --- On Thu, 7/23/09, David Lee wrote: > From: David Lee > Subject: Re: AW: LP factor in the Rietveld refinement > To: "Reitveld" > Date: Thursday, July 23, 2009, 2:19 PM > I have a question about the surface > roughness.    The LaB6 po

Re: Refinement of spiral magnetic structure from neutron powder diffraction

2009-07-23 Thread Andrew Wills
te: Dear Alexander, This is theoretically one of the few things that can be done with PRODD, which is a refinement program based on the CCSL subroutine library. Some multibank spiral structure refinements were done with the program when I was doing my thesis. 1) How do I decide on the s

Re: Refinement of spiral magnetic structure from neutron powder diffraction

2009-07-23 Thread Jon Wright
Dear Alexander, This is theoretically one of the few things that can be done with PRODD, which is a refinement program based on the CCSL subroutine library. Some multibank spiral structure refinements were done with the program when I was doing my thesis. 1) How do I decide on the space

Re: Refinement of spiral magnetic structure from neutron powder diffraction

2009-07-23 Thread Alexander Barcza
I hope that there is a solution to problems arising on the way. Once again I'm very grateful for your help and time. Alex 2009/7/23 Andrew Wills > Dear Alex > The MAT file is generated from the symmetry analysis calculations using > SARAh-Representational Analysis (there are v

Re: Refinement of spiral magnetic structure from neutron powder diffraction

2009-07-23 Thread Andrew Wills
Dear Alex The MAT file is generated from the symmetry analysis calculations using SARAh-Representational Analysis (there are video help files to show you how to do this). If you are setting up a refinement in GSAS, you can use SARAh Refine to set up the magnetic phase for you. There are

Re: AW: LP factor in the Rietveld refinement

2009-07-23 Thread David Lee
--Ursprüngliche Nachricht- Von: Peter Y. Zavalij [mailto:pzava...@umd.edu] Gesendet: Donnerstag, 23. Juli 2009 05:52 An: rietveld_l@ill.fr Betreff: RE: LP factor in the Rietveld refinement Well... the situation with LP is not so simple. Using TOPAS for refinement data collected on D8 advance wit

Re: Refinement of spiral magnetic structure from neutron powder diffraction

2009-07-23 Thread Alexander Barcza
#x27;t find it. I am happy to read some documentation but couldn't find any on the website ( http://www.chem.ucl.ac.uk/people/wills/index.html). Thanks again for your help Alex 2009/7/23 Ross H Colman > Dear Alex, > > You addressed your email to "experts on magnetic refine

AW: LP factor in the Rietveld refinement

2009-07-23 Thread Hinrichsen, Bernd
the case for the LaB6 measurement mentioned by Peter. Greetings Bernd -Ursprüngliche Nachricht- Von: Peter Y. Zavalij [mailto:pzava...@umd.edu] Gesendet: Donnerstag, 23. Juli 2009 05:52 An: rietveld_l@ill.fr Betreff: RE: LP factor in the Rietveld refinement Well... the situation with

Re: Refinement of spiral magnetic structure from neutron powder diffraction

2009-07-23 Thread Ross H Colman
Dear Alex, You addressed your email to "experts on magnetic refinement" so I apologise if I am the only person to reply for I am a lowly PhD student. I am afraid I am not going to answer your questions directly but instead point you to the program that I use for magnetic refinements

Re: LP factor in the Rietveld refinement

2009-07-23 Thread Ross H Colman
Dear all, Just to be complete, the Topas technical reference manual also gives the LP values for a few other common monchromators: Pg109 "Values for most common monochromators (Cu radiation) are: Ge : 27.3 Graphite : 26.4 Quartz : 26.6" Regards Ross Colman Ross

Refinement of spiral magnetic structure from neutron powder diffraction

2009-07-23 Thread Alexander Barcza
Dear experts on magnetic refinement, We recently got some nice data on GEM, ISIS and I was able to get a decent structural fit using GSAS and FullProf. Now I would like to refine the magnetic structure but this is my first time so I struggle to give FullProf what it wants. Since I'm a n

RE: LP factor in the Rietveld refinement

2009-07-22 Thread Leonid Solovyov
ct: RE: LP factor in the Rietveld refinement > To: "Leonid Solovyov" > Cc: rietveld_l@ill.fr > Date: Thursday, July 23, 2009, 7:00 AM > Dear All, > > In this scenario, which should be the number for LP in > Topas if ones has a > D8 with a primary monochromator

RE: LP factor in the Rietveld refinement

2009-07-22 Thread alortiz
* > > --- On Thu, 7/23/09, Peter Y. Zavalij wrote: > > From: Peter Y. Zavalij > Subject: RE: LP factor in the Rietveld refinement > To: rietveld_l@ill.fr > Date: Thursday, July 23, 2009, 4:52 AM > > Well... the situation with LP is not so sim

RE: LP factor in the Rietveld refinement

2009-07-22 Thread Leonid Solovyov
ovyov *** --- On Thu, 7/23/09, Peter Y. Zavalij wrote: From: Peter Y. Zavalij Subject: RE: LP factor in the Rietveld refinement To: rietveld_l@ill.fr Date: Thursday, July 23, 2009, 4:52 AM Well... the situation with LP is not so simple. Using TOPA

RE: LP factor in the Rietveld refinement

2009-07-22 Thread Peter Y. Zavalij
Well... the situation with LP is not so simple. Using TOPAS for refinement data collected on D8 advance with Ni-filter and LynxEye detector I observe the following: - For all samples LP=0 is OK and gives the best fit as it should be by the book. - HOWEVER for LaB6 standard LP=0 yields very poor

RE: LP factor in the Rietveld refinement

2009-07-22 Thread Ross Williams
factor in the Rietveld refinement Sounds like the parameter is the monochromator angle you would need to use to convert an unpolarised beam into a beam with the polarisation state you have (eg, 90 degrees gives 100% polarised). Don't confuse this with the actual monochromator angle at the synchr

Re: LP factor in the Rietveld refinement

2009-07-22 Thread Jon Wright
some questions about the refinement in Topas. When we put the instrument parameters, we always include the LP factor, and set it to a constant value. I thought LP factor is a function of theta and not a constant value, so my question is what exact the constant value means. Why for unpolarized r

LP factor in the Rietveld refinement

2009-07-22 Thread xiujun
Hello, everyone, I have some questions about the refinement in Topas. When we put the instrument parameters, we always include the LP factor, and set it to a constant value. I thought LP factor is a function of theta and not a constant value, so my question is what exact the constant

correction: postdoc jobs in nanostructure determination and refinement

2009-04-20 Thread Simon Billinge
group right now in nanostructure refinement and determination using neutron/x-ray total scattering and PDF analysis. The first is located at Brookhaven National Lab and is more experimental.  Click on job ID 14797 at this link: https://jobs.bnl.gov/psc/Jobs/EMPLOYEE/HRMS/c/HRS_HRAM.HRS_CE.GBL

postdoc jobs in nanostructure determination and refinement

2009-04-20 Thread Simon Billinge
Hi Everyone, I have two post-doc searches open in my group right now in nanostructure refinement and determination using neutron/x-ray total scattering and PDF analysis. The first is located at Brookhaven National Lab and is more experimental.  The posting is here: https://jobs.bnl.gov/psc/Jobs

To extract the old refinement files using expguy

2009-02-05 Thread prasunsc
Dear all, can you please tell me how to extract the old refinement files using expguy? i was refining an XRD profile and the fitting got corrupted due to some miss-hap. Now I want to open the previously saved refinemnet file (say the filename is ZR400C.OFE). Any suggestion on this

Re: I am a newcome, how can I begin my rietveld refinement analysis

2008-11-30 Thread [EMAIL PROTECTED]
xp5 - Original Message - From: "Mingtao Li" <[EMAIL PROTECTED]> To: Sent: Sunday, November 30, 2008 1:11 AM Subject: I am a newcome, how can I begin my rietveld refinement analysis Hi, everyone, I am a newcome to Rietveld refinement. Actually I am a student majore

RIET: Re: I am a newcome, how can I begin my rietveld refinement analysis

2008-11-30 Thread Lachlan Cranswick
11/30/2008 +0800, Mingtao Li wrote: >Hi, everyone, > I am a newcome to Rietveld refinement. Actually I am a student >majored in photocatalytic splitting water for hydrogen production. We >want to analysis the structures of our photocatalysts via rietveld >method. For that purpose

Re: I am a newcome, how can I begin my rietveld refinement analysis

2008-11-29 Thread Leonid Solovyov
, K. Marx 42, Krasnoyarsk, Russia   www.icct.ru/eng/content/persons/Sol_LA   www.geocities.com/l_solovyov * --- On Sun, 11/30/08, Mingtao Li <[EMAIL PROTECTED]> wrote: Hi, everyone, I am a newcome to Rietveld refinement. Actually

I am a newcome, how can I begin my rietveld refinement analysis

2008-11-29 Thread Mingtao Li
Hi, everyone, I am a newcome to Rietveld refinement. Actually I am a student majored in photocatalytic splitting water for hydrogen production. We want to analysis the structures of our photocatalysts via rietveld method. For that purpose we got a X'pert Pro diffractionmeter from Panal

I am a newcome, how can I begin my rietveld refinement analysis

2008-11-29 Thread Mingtao Li
Hi, everyone, I am a newcome to Rietveld refinement. Actually I am a student majored in photocatalytic splitting water for hydrogen production. We want to analysis the structures of our photocatalysts via rietveld method. For that purpose we got a X'pert Pro diffractionmeter from Panal

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