Re: Misconduct

Apart from the apparent manipulation of the x-ray refinement, many aspects of the original article should have aroused suspicion. Any long paper with 66 citations should be returned for revision. The paper claims to optimise the heating of magnetic nanoparticles dispersed in a biological medium

Re: Misconduct

d. But even here we probably have already lost > the battle for precise terminology and quality of analytics, as people > can present such data and terminology in several journals of applied > geology and mineral processing without any problem. > > Reinhard > > Zitat von Alan W Hewat

Re: [EXTERNAL] Re: Misconduct/terminology

s with temperature. > > And no, we don’t just try to get lower R-values by randomly adding > parameters!  > > Cora > > > > *From:* Alan W Hewat > *Sent:* Tuesday, January 16, 2024 11:54 AM > *To:* Lind-Kovacs, Cora > *Cc:* rietveld_l@ill.fr > *Subject:* Re:

Re: [EXTERNAL] Re: Misconduct

brid, as the > reflection list is pre-generated from the structure. But the intensities > are just matched to best fit the profile. While in a true Rietveld even the > reflection intensities is always generated from the underlying structure > model applied in the Rietveld refineme

Re: Misconduct/terminology

Chemistry > > Department of Chemistry > > Durham University > > Durham DH1 3LE, U.K. > > Office: CG 244 > > Phone: (0191) 334-2594 > > ** > > On 16 Jan 2024, at 15:47, Alan W Hewat > wrote: &

Re: Misconduct

Optics Grenoble, FRANCE (from phone) alan.he...@neutronoptics.com +33.476984168 VAT:FR79499450856 http://NeutronOptics.com/hewat ___ On Tue, 16 Jan 2024, 16:38 , wrote: > Il 2024-01-16 16:21 Alan W Hewat ha scritto: > > > > And for those who worry about

Re: Misconduct

t of a Hybrid, as the > reflection list is pre-generated from the structure. But the intensities > are just matched to best fit the profile. While in a true Rietveld even the > reflection intensities is always generated from the underlying structure > model applied in the Rietveld refin

Re: Misconduct

Ha ! When Terry Sabine proposed to call it Rietveld Refinement, I told him that Rietveld was already "refined". Dr Alan Hewat, NeutronOptics Grenoble, FRANCE (from phone) alan.he...@neutronoptics.com +33.476984168 VAT:FR79499450856 http://NeutronOptics.com/hewat

Re: Misconduct

one site occupation factor in a QPA by > using a Rietveld software enough "structure" to label such analysis as > "Rietveld QPA"? Or, is refining cell parameters an acceptable criterion? > If not, any idea for a better name? > > Greetings > > Reinhard &g

Re: Misconduct

d is reasonable. Is that > Rietveld refinement? I don’t know so I call upon the list to say. > > Kurt > > Get Outlook for iOS <https://aka.ms/o0ukef> > -- > *From:* rietveld_l-requ...@ill.fr on behalf > of Matthew Rowles > *Sent:* Sunday, Jan

Re: Misconduct

) > > [image: ico_fb_32x32.png][image: ico_twitter_32x32.png][image: > ico_insta_32x32.png][image: ico_linkedin_32x32.png][image: > ico_youtube_32x32.png] > > Maud: http://maud.radiographema.com <http://maud.radiographema> > > > > On 13 Jan 2024, at 07:39, Alan W Hewa

Re: Misconduct

a crystal model. > > > Matthew > > On Sat, 13 Jan 2024, 01:48 Alan W Hewat, > wrote: > >> Apart from the record number of atoms, phases, parameters, citations etc >> used to describe just 3 broad peaks, I object to this kind of refinement >> being called &

Re: Misconduct

Apart from the record number of atoms, phases, parameters, citations etc used to describe just 3 broad peaks, I object to this kind of refinement being called "Rietveld refinement". Luca called it "Rietveld-like" in MAUD, which was used here, but even that is wrong. The term "Rietveld refinement"

Re: Request for CIF file

Hi Mahboubeh . If you do not have access to the "Inorganic Crystal Structure Database " ICSD you might try simply *googling "K2Nb6O16"* and you will immediately find that the structure is in the Open Quantum Materials Database

Re: HiCANS (Hight Current Accelerator-driven Neutron Source)

Glad you are following neutron developments Armel. This document points out how French science has suffered due to the shutdown of the only national neutron sources, in Grenoble and Paris. It argues that ESS when it is finally operational, cannot possibly satisfy the national requirement if ILL is

Re: [EXTERNAL] Re: Step-like basline

provocative ) > > Radovan > > > Radovan Cerny > DQMP > Université de Genève > 24, quai Ernest-Ansermet > CH-1211 Geneva 4, Switzerland > mailto : radovan.ce...@unige.ch > URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm > -------

Re: Step-like basline

"*The biggest improvement was synchrotron radiation*". No. The biggest improvement for the profile refinement of atomic and magnetic structures (Rietveld refinement in the strict sense) was high resolution neutron powder diffractometers with large area detectors :-) Even SR gives undue weight to

Re: Re[4]: [EXT] Re: [External] Re: Step-like basline

diffusion) material this kind of phenomenon is visible around the highest >> reflection, especially when the preferred orientation is drastically >> present. >> >> So, in my opinion, Reinhard and Alan are right, and what is observed is >> just like reflections broadening, a

Re: [EXT] Re: [External] Re: Step-like basline

Reinhard is right that it is best to improve the instrument to produce cleaner data. I'm concerned about the advice to model all kinds of features whose origin is not fully understood, simply to obtain a better fit. Shay has told us nothing about his instrument or his conditions of data

The passing of John White, first UK Director of ILL

>From the RSC Canberra: *It is with great sadness I bring to you the news that our dear friend and colleague John White died yesterday. He was in the garden at home and is presumed to have had a heart attack.* At 86, John was in Grenoble in June, still experimenting at ILL, looking after his

Re: Rietveld condamnation considered as established by some more people

Aminoff 1995 Prize decision/investigation : > > http://www.cristal.org/rietv025/foto3.jpg > > Who was contacted as reference ? Was Loopstra contacted and if yes, any > > positive answer from him ? > > ;-) > > > > *envoyé :* 18 août 2023 à 11:30 > *de :* Alan

Re: Rietveld condamnation considered as established by some more people

S - Why to insert a reference to the 1981 Pawley paper in a 1988 paper > where his > > method was not used but another method much later named "Le Bail method" > and > > based on the Rietveld (Loopstra ??? proove it please) decomposition > formula ? > > *envoyé :* 16

Re: Rietveld condamnation considered as established by some more people

ria Industriale > Università di Trento > via Sommarive, 9 - 38123 Trento (Italy) > tel. +39 0461 2824-14 (Office), -34 (X-Ray lab) > > [image: ico_fb_32x32.png][image: ico_twitter_32x32.png][image: > ico_insta_32x32.png][image: ico_linkedin_32x32.png][image: > ico_youtube_3

Re: Rietveld condamnation considered as established by some more people

Armel, it's not about you :-) But in your 1988 paper you did not reference Pawley (1980) and even Rietveld only appeared as #14 https://www.researchgate.net/publication/228084768_Ab_Initio_Structure_Determination_of_LiSbWO6_by_X_ray_Powder_Diffraction#fullTextFileContent But let's not change the

Re: Rietveld condamnation considered as established by some more people

And there are other examples. See this brief review of "Whole Pattern Fitting - The Pawley Method" (1980) yet few people now attribute this kind of profile refinement to Pawley. http://pd.chem.ucl.ac.uk/pdnn/solve1/pawley.htm On Wed, 16 Aug 2023 at 19:33, wrote: > Le Bail Armel schreef op

Re: Rietveld condamnation considered as established by some more people

Bonjour Armel. In answer to your question "Where did they find the text of the judgement ?" please see: "The development of powder profile refinement at the Reactor Centre Netherlands at Petten" Bob van Laar and Henk Schenk https://scripts.iucr.org/cgi-bin/paper?ib5058 Van Laar worked at Petten

Re: How to publish structure determination from powder easily ! (with the good link !!)

Francoise. It is difficult to know why the reviewers rejected your paper actually without seeing their remarks, and of course these are confidential. I think you should point out the difficulty of structure determination from powders, rather than asking editors and referees for "leniency", which

Re: "2d materials don't exist" editorial??

Symmetry is the Crystallographer's first love, but periodicity is more important in deciding to call a structure 2D or 3D. Powder diffraction in particular showed that symmetry is ephemeral in many materials, whose symmetry is lowered when they are cooled. This symmetry is just the consequence of

Re: refinement

"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 something

Abstracts by 21 Nov for the 2023 IUCr Congress in Melbourne (https://iucr2023.org)

Posted at the request of Prof. Sudhindra Rayaprol, IUCr Commission on Magnetic Structures (http://magcryst.org) Dear Colleagues, The upcoming 2023 IUCr Congress in Melbourne (https://iucr2023.org) will be an exciting event for all researchers involved in the determination and application of

How to unsubscribe from the list

At the end of each post you are told to send commands to lists...@ill.fr A command such as HELP is sent in the title of the email. This will return a list of other commands such as: UNSubscribe Rietveld_L is only needed if your current email is not the one used to subscribe to the list. Please

Re: Introduction of non-structural peaks in Fullprof

OK Magnus, I see your point. But making a background file is not very work intensive, even for lots of samples. It's just clicking on points on a computer plot, and if its diffuse/disorder scattering the background will only vary slowly. If you only have a couple of extra peaks, you can also

Re: Introduction of non-structural peaks in Fullprof

IMHO, it's not a good idea to introduce independent peaks with refinable positions, intensities, shapes and other parameters, simply to reduce your R-factor or save time. You risk reducing the confidence you can have in your structural parameters. That is why Rietveld defined the background

Re: NIST SRM656 Analysis

Thanks Mathew, for the summary of the replies you received off-list. Just a remark to those who reply off-list. The purpose of the Rietveld list is to facilitate discussion. That can't happen if the conversation is off-list. Alan Dr Alan Hewat, NeutronOptics

Re: Checkcell or similar

homel: > > http://www.cristal.org/DU-SDPD/programmes/ > > > > I will reach out to Jean Laugier! > > > > Thanks again > > > > Matteo > > > > *From:* Alan W Hewat > *Sent:* Friday, February 18, 2022 10:15 AM > *To:* Bianchini, Matteo (INT) > *Cc:* fil..

Re: Checkcell or similar

1 60 44852 (BASF) / +49 721 608 26415 (KIT) > Mobile: +49 170 5644113 Personal: +49 176 74710480 > -- > *Da:* Alan W Hewat > *Inviato:* giovedì 17 febbraio 2022 19:57:19 > *A:* fil...@ill.fr > *Cc:* Bianchini, Matteo (INT) > *Oggetto:* Re: Checkcell or similar > >

Re: Checkcell or similar

Hi Matteo. Do you mean the old CHEKCELL http://ccp14.cryst.bbk.ac.uk/tutorial/lmgp/chekcellb.htm I am copying this to colleagues who may be able to help you. Regards Alan Dr Alan Hewat, NeutronOptics Grenoble, FRANCE (from phone) alan.he...@neutronoptics.com

Fwd: 11th Reynolds Cup

Dr Alan Hewat, NeutronOptics Grenoble, FRANCE (from phone) alan.he...@neutronoptics.com +33.476984168 VAT:FR79499450856 http://NeutronOptics.com/hewat ___ -- Forwarded message - From: Stephen Hillier Date: Thu, 13 Jan