Reminder! ILL Annual FullProf School - 30 January / 03 February 2023 - Grenoble
Dear colleagues, We would like to remind you that the *deadline to apply for the school *is the end of this week (*18 December)*. Do not hesitate to contact us for any further information. Best regards, Juan Rodríguez-Carvajal Oscar Fabelo https://workshops.ill.fr/e/FPSchool Le 18/11/2022 à 16:13, fpschool a écrit : Dear Colleagues, We are pleased to announce the 2023 ILL Annual School on Neutron Diffraction Data Treatment using the FullProf Suite, which will take place at the Institute Laue-Langevin, in Grenoble, from 30 January to 03 February 2023. We invite you to visit our website https://workshops.ill.fr/e/FPSchool for more information (applications can be submitted from today). -- *Scientific scope*: FPSchool aims to contribute to the training of scientists in treatment of X-ray and neutron diffraction data. The school is based on intensive hands-on sessions using the computer programs of the FullProf Suite. The lectures and tutorials will provide the essential tools necessary for an efficient use of the FullProf Suite at an intermediate level. In addition to general applications, the new features on material science data analysis and magnetic structure determination and refinement will be given particular attention. *Lectures:* The school will be dedicated to the study of magnetics structures using the *FullProf Suite* and external applications as the B*ilbao Crystallographic Server* and *ISODISTORT*. There are different theoretical modules plus a large number of hands-on sessions for which each participant is expected to bring his/her own laptop with the FullProf Suite already installed. *Participants:* The school is intended for PhD students and experienced scientists with a sound knowledge on diffraction techniques and magnetic crystallography. The *maximum number of participants is limited to 30*, which ensures the quality of the training provided. The selection of candidates is based on his/her motivation letter and short CV (plus a recommendation letter from the thesis supervisor for PhD students). If necessary, balance between laboratories and nationalities will be taken into account. -- We thank you in advance for forwarding this email to any interested party. Best regards, Juan Rodríguez-Carvajal Oscar Fabelo ___ FPSchool 2023 ILL Annual School on Neutron Diffraction Data Treatment using the FullProf Suite 30 January / 03 February 2023 ILL Grenoble, France Email: fpsch...@ill.fr https://workshops.ill.fr/e/FPSchool ___ ++ 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-archive.com/rietveld_l@ill.fr/ ++
2023 ILL Annual FullProf School - 30 January / 03 February 2023 - Grenoble
Dear Colleagues, We are pleased to announce the 2023 ILL Annual School on Neutron Diffraction Data Treatment using the FullProf Suite, which will take place at the Institute Laue-Langevin, in Grenoble, from 30 January to 03 February 2023. We invite you to visit our website https://workshops.ill.fr/e/FPSchool for more information (applications can be submitted from today). -- *Scientific scope*: FPSchool aims to contribute to the training of scientists in treatment of X-ray and neutron diffraction data. The school is based on intensive hands-on sessions using the computer programs of the FullProf Suite. The lectures and tutorials will provide the essential tools necessary for an efficient use of the FullProf Suite at an intermediate level. In addition to general applications, the new features on material science data analysis and magnetic structure determination and refinement will be given particular attention. *Lectures:* The school will be dedicated to the study of magnetics structures using the *FullProf Suite* and external applications as the B*ilbao Crystallographic Server* and *ISODISTORT*. There are different theoretical modules plus a large number of hands-on sessions for which each participant is expected to bring his/her own laptop with the FullProf Suite already installed. *Participants:* The school is intended for PhD students and experienced scientists with a sound knowledge on diffraction techniques and magnetic crystallography. The *maximum number of participants is limited to 30*, which ensures the quality of the training provided. The selection of candidates is based on his/her motivation letter and short CV (plus a recommendation letter from the thesis supervisor for PhD students). If necessary, balance between laboratories and nationalities will be taken into account. -- We thank you in advance for forwarding this email to any interested party. Best regards, Juan Rodríguez-Carvajal Oscar Fabelo ___ FPSchool 2023 ILL Annual School on Neutron Diffraction Data Treatment using the FullProf Suite 30 January / 03 February 2023 ILL Grenoble, France Email: fpsch...@ill.fr https://workshops.ill.fr/e/FPSchool ___ ++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: R 3 m:R in fullprof
Dear Zajdel, I am literally touched, thanks for your kind reply! I sent my question to the fullprof support team as you told me. I will share the reason and solution as soon as I receive. Thanks for your expertise again. Best regards, Do-Yeon, Kim 김도연 (Kim Do Yeon) Pohang Accelerator Laboratory (PAL) 80 Jigokro-127-beongil, Nam-gu, Pohang, Gyeongbuk, 37673 Republic of Korea E-mail: kdo01...@postech.ac.kr, kdo01...@gmail.com Tel: +82-054-279-1613, Mobile : +82-010-7350-2858 보낸 사람: Paweł Zajdel 보낸 날짜: 2022년 8월 11일 목요일 오전 4:39 받는 사람: 김도연(에너지환경연구팀) 제목: Re: R 3 m:R in fullprof Dear Kim, Some good news and some bad news 1. Please check that all of your phases have correct crystallographic SOFs. Phases 2 and 3 are off by a factor of 8. This is the bad news. The good news is that FP seems corrects this in the analysis but please check in future. This is clear when you see: "The given occupation factors have been obtained mutiplying m/M by 8." The relative occupations within each phase are OK. 2. You should use similar isotropic B for the same phase. This does not change a lot in the final result for strong phases. Changing Biso can correlate with the scale factor for weak phases (and this is your Phase 2) and can change results for them a lot. 3. There is a free origin along the z-axis for both cases of Phase 1. You have fixed it for x=y=z Ba at 0 for the rhombohedral case so you can also fix z_Ba = 0 in the hex axes setting. 4. From the first peaks of Phase 2 (100) and (110) it looks like Phase 2 has wrong stoichiometry. But it will not change your overall discrepancy between rhombo and hex axes. 5. Do not refine at the same time individual Bs and the overall B like in the phase 1 in the hex setting. Pick up either individual or overall. 6. Now for the bad news. Even taking all of the above into the account your original problem remains. Sorry that I did not help much in this. Keep asking the maintainers of Fullprof. It does not look 30% of the cubic Phase 2. 5% or less is more likely result. Stay with the result in the trigonal group. Best Pawel On 8/10/2022 7:00 PM, 김도연(에너지환경연구팀) wrote: Dear Zajdel, Hello, thanks for your skillful reply!! I must keep in mind with your comments, but I think it can not solve my problem. I attach my data and pcr files as I posted on the choice of hexagonal and rhombohedral system. Thus, if you feel free and have spare time, I hope you can check my results, why this weight fraction difference happens. I really appericate to be interested in my question ! Best regards, Do-Yeon, Kim 김도연 (Kim Do Yeon) Pohang Accelerator Laboratory (PAL) 80 Jigokro-127-beongil, Nam-gu, Pohang, Gyeongbuk, 37673 Republic of Korea E-mail: kdo01...@postech.ac.kr<mailto:kdo01...@postech.ac.kr>, kdo01...@gmail.com<mailto:kdo01...@gmail.com> Tel: +82-054-279-1613, Mobile : +82-010-7350-2858 보낸 사람: Paweł Zajdel <mailto:pawel.zaj...@us.edu.pl> 보낸 날짜: 2022년 8월 11일 목요일 오전 1:50 받는 사람: 김도연(에너지환경연구팀) <mailto:kdo01...@postech.ac.kr> 제목: Re: R 3 m:R in fullprof Dear Kim, Mass % fraction in Fullprof is calculated on the basis of several assumption. 1. First of all, please check you *.out file and find a line that says: " => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED " Under this line there will be several lines that may lead to different mass % depending on the way you have introduced the new structure into your PCR file. If you have solid solution - make sure the first atom is always the fully occupied one. 2. Make sure all your SOFs relative to the first atom are correct. There is a line that says: "=> The normalized site occupation numbers in % are:" If correct - the numbers should reflect the chemical occupancy of each site in the cell. The calculated crystallographic density also should be close to real one. This means that the first atom in the atom list should say 100% and the remaining sites should be set relative to this one. In the ideal case - 100% for all. 3. Then check if they have correct absolute crystallographic occupancies. There is a line that says: "The given occupation factors have been obtained mutiplying m/M by 1." If the number at the end is not 1.000 - there is a multiplicative factor missing from occupancies given in the pcr file. This is irrelevant in a single phase case but crucial in multiphase systems and quantitative results. 4. If you change structure make sure to recalculate your ATZ. There is a line: "The given value of ATZ is the program has calculated:" It should list the same number. The more technical detail are given in Fernado's reply. Hope this helps Pawel On 8/10/2022 6:26 PM, 김도연(에너지환경연구팀) wrote: Dear Igoa, I am touch
Re: R 3 m:R in fullprof
Dear Igoa, I am touched with your kind reply!! I agree with your opinions as you told me perfectly, the Z difference bewtween hexa and rhombo system, and hexagonal system is more reliable results. That is why I was really confused to refine, and I thought I had to appy the hexagonal system to refine regardless of rhombohderal phase. Is it possible to earn different results depending on the choice of axe, even though it is same structure..?! Anyways, I am going to send our discussion to the fullprof support team on the fullprof homepage. Also, if you feel free and have spare time, you can ask this issue to anyone. I will share any opinion from the support team as soon as I receive. Thanks for your expertise again. Best regards, Do-Yeon, Kim 김도연 (Kim Do Yeon) Pohang Accelerator Laboratory (PAL) 80 Jigokro-127-beongil, Nam-gu, Pohang, Gyeongbuk, 37673 Republic of Korea E-mail: kdo01...@postech.ac.kr, kdo01...@gmail.com Tel: +82-054-279-1613, Mobile : +82-010-7350-2858 보낸 사람: Fernando Igoa 보낸 날짜: 2022년 8월 10일 수요일 오후 7:21 받는 사람: 김도연(에너지환경연구팀) 제목: Re: R 3 m:R in fullprof Hello Kim, Thank you very much for sharing your files. I took a look at your pcr, I don't see anything wrong in your inputs, so I tried to break down the problem: See, the phase fraction (Wj) is calculated as: Wj = Sj.Vj.ATZj/Sum(i)[Si.Vi.ATZi] Where Sj is the scale factor, Vj the cell volume and ATZ = Z.Mw.f^2 / t Where Z is the number of formula units per cell, Mw the molecular weight, f are the transformed occupancies I talked you about before (f = occ*M/m with occ = chemical occupancy, m = site multiplicity and M = general multiplicity). Your ATZ are coherent, for the Hexagonal system you have 738.7585 and for the rhombohedral you have 246.2509, that is exactly 3 times smaller, as it should be from the difference in Z (Z = 1 for R, Z = 3 for H). Now this factor of 3 is never compensated back as far as I can tell. According to the equation of Wj, the only way to compensate it, is with the scale factor Sj, but you have the same scale factor for both phases. I took the liberty to calculate what would you obtain with a scale factor 3 times larger for BaHfTiO3 and 3 times smaller for the other 2 phases, and indeed the results become much more similar than to the hexagonal system, still not the same because the scale factor does not necessarily has to be 3 times larger to accurately compensate because you have the other 2 scale factor of the other two phases). Anyway, I think is not you is the program, and I think that this is a question to take to Rodriguez-Carvajal, if you are interested you can write him yourself or if you allow me I can write on your behalf as this interests me as well. In any case, if you are in a hurry, trust the Hexagonal system result, your pattern is clearly 96 % pure and not 73 %. Apologies I could not be of further help, if you figure something out also let me know please Best, Fernando Igoa PhD student Laboratoire Chimie de la Matière Condensée de Paris Sorbonne Université 4 place Jussieu 75005 PARIS ORCID: orcid.org/-0002-3960-4720<https://orcid.org/-0002-3960-4720> ResearchGate: researchgate.net/profile/Fernando_Igoa<https://www.researchgate.net/profile/Fernando_Igoa> [https://68ef2f69c7787d4078ac-7864ae55ba174c40683f10ab811d9167.ssl.cf1.rackcdn.com/twitter-icon_24x24.png]: twitter.com/figoa96<https://twitter.com/figoa96> El mié, 10 ago 2022 a la(s) 08:14, 김도연(에너지환경연구팀) (kdo01...@postech.ac.kr<mailto:kdo01...@postech.ac.kr>) escribió: Dear Igoa, I really appreciate your contact and reply !! I attached my pcr files, and you can check my results as I posted. In details, I am researching the perovskite structure on BaTiO3, and I doped Hf into Ti site. While doing refinement, I found that the weight fraction was severe different depending on the choice of axes. Just I want to know and check that we can earn different refinement data depending on the choice of axes. In addition, if I refine hexagonal system, I have to use the crystal structure information from standardized crystal structure data in ICSD? (I attached BaTiO3 rhombohedral phase, ICSD information) or just something wrong in fullprof program? Thus, also if you deal with some materials which are the hexagonal structure, could you try them like me? Thanks for your kind and expertise, Best regards, Do-Yeon, Kim 김도연 (Kim Do Yeon) Pohang Accelerator Laboratory (PAL) 80 Jigokro-127-beongil, Nam-gu, Pohang, Gyeongbuk, 37673 Republic of Korea E-mail: kdo01...@postech.ac.kr<mailto:kdo01...@postech.ac.kr>, kdo01...@gmail.com<mailto:kdo01...@gmail.com> Tel: +82-054-279-1613, Mobile : +82-010-7350-2858 보낸 사람: Fernando Igoa mailto:fer.igoa.1...@gmail.com>> 보낸 날짜: 2022년 8월 10
Re: R 3 m:R in fullprof
Dear Kim, Are you sure you are deleting/adding the atoms generated by the change of system? Otherwise did you check if the occupations remain the same for the atoms after refining in each system? Like the true chemical occupations, not the occupation number refined in fullprof. Because in fullprof, the refined occupation number is calculated as the chemical occupancy x site multiplicity. Now this may or may not be normalised to the multiplicity of the general position of the group (literally in the manual it says "can be normalised to the multiplicity of the general position of the group"). So it may be that if this is not normalized, and you keep the same occupation numbers, this will change your chemical occupation, hence your weight fraction. Other than that I'm out of clue, if you could share the pcr file it would be of use. Hope it helps, let me know. Best, *Fernando Igoa* PhD student Laboratoire Chimie de la Matière Condensée de Paris Sorbonne Université 4 place Jussieu 75005 PARIS ORC*ID*: orcid.org/-0002-3960-4720 ResearchGate: researchgate.net/profile/Fernando_Igoa <https://www.researchgate.net/profile/Fernando_Igoa> : twitter.com/figoa96 El mié, 10 ago 2022 a la(s) 02:29, 김도연(에너지환경연구팀) (kdo01...@postech.ac.kr) escribió: > > Hello, all experts > > I figured out the excited update in fullprof, which was we can do refine > the primitive cell of rhombohedral group immediately. > (https://www.ill.eu/sites/fullprof/php/FullProf_News_2022.htm#2007) > Fullprof News - 2022 > <https://www.ill.eu/sites/fullprof/php/FullProf_News_2022.htm#2007> > Full Year 2022- >> 2 August 2022 : Automatic renumbering of codes used > in linear restraints - - If modifications of VARY/FIX commands to > refine or fix some parameters were used, the renumbering of explicit codes > used in linear restraints instructions was not applied. > www.ill.eu > > My material is R 3 m (#160), and I am trying to refine it using R 3 m:R > with the rhombohedral structure information. > > Let me suppose my material is A, the second impurity is B. (my data have > only two phases) > > When I refine using R 3 m with the trigonal structure, I earn the weight > fraction A:B=80%:20% > > But, when I refine using R 3 m:R with the rhombohedral structure, I earn > the weight fraction A:B=50%:50%. > > When I tried both cases, I put all paramteters with same values in the > second impurity like same scale factor, same profile values.. > > That is why I am getting in the problem on the weight fraction, and I am > so confused.. > > Please share your expertise... > > Thanks, > > Do-Yeon, Kim > > > > *김도연 (Kim Do Yeon)* > > Pohang Accelerator Laboratory (PAL) > > 80 Jigokro-127-beongil, Nam-gu, Pohang, Gyeongbuk, 37673 Republic of Korea > > E-mail: kdo01...@postech.ac.kr, kdo01...@gmail.com > > Tel: +82-054-279-1613, Mobile : +82-010-7350-2858 > ++ > 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-archive.com/rietveld_l@ill.fr/ > ++ > > ++ 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-archive.com/rietveld_l@ill.fr/ ++
R 3 m:R in fullprof
Hello, all experts I figured out the excited update in fullprof, which was we can do refine the primitive cell of rhombohedral group immediately. (https://www.ill.eu/sites/fullprof/php/FullProf_News_2022.htm#2007) Fullprof News - 2022<https://www.ill.eu/sites/fullprof/php/FullProf_News_2022.htm#2007> Full Year 2022- >> 2 August 2022 : Automatic renumbering of codes used in linear restraints - - If modifications of VARY/FIX commands to refine or fix some parameters were used, the renumbering of explicit codes used in linear restraints instructions was not applied. www.ill.eu My material is R 3 m (#160), and I am trying to refine it using R 3 m:R with the rhombohedral structure information. Let me suppose my material is A, the second impurity is B. (my data have only two phases) When I refine using R 3 m with the trigonal structure, I earn the weight fraction A:B=80%:20% But, when I refine using R 3 m:R with the rhombohedral structure, I earn the weight fraction A:B=50%:50%. When I tried both cases, I put all paramteters with same values in the second impurity like same scale factor, same profile values.. That is why I am getting in the problem on the weight fraction, and I am so confused.. Please share your expertise... Thanks, Do-Yeon, Kim 김도연 (Kim Do Yeon) Pohang Accelerator Laboratory (PAL) 80 Jigokro-127-beongil, Nam-gu, Pohang, Gyeongbuk, 37673 Republic of Korea E-mail: kdo01...@postech.ac.kr, kdo01...@gmail.com Tel: +82-054-279-1613, Mobile : +82-010-7350-2858 ++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: Introduction of non-structural peaks in Fullprof
Dear All, I also had a similar issue in my PhD thesis when using the that-time GSAS: wanting to determing d-spacings of unindexed peaks in half-interpreted diffraction pattern (it was magnetic superstructure peaks for which I did not have a model). I may add a small trick to the technique described by Thierry Roisnel, which is helpful, if you do not access to the individual peaks of the phase (step 4). You may have a tetragonal cell, e.g. a = b = 0.1 Å and c = d, with d to be refined and using an appropriate profile function. If you then put an atom with occupancy 1 at 0 0 0 and one of the same kind with occupancy -1 at 0 0 0.5, then you get a finite structure factor for all 00l with odd l and a zero structure factor for all even l. By this method you have fewer higher order reflections of that artificial phase, which might interfere with the rest of the pattern. The first higher order peak is 003, if I get it correct at the moment. I am not sure whether this worked really like this (it was GSAS at the end of the 1990s), because some programs do not allow negative occupancy. It is also possible that I did the thing by considering antiparallel magnetic moments at the mentioned fractional coordinates. I, however, definitely enjoy using software where you can combine Rietveld refinement with individually fitted peaks without relying to such tricks. Best regards Andreas Leineweber Am 25.04.2022 um 17:36 schrieb Magnus Sørby: Dear Thierry and Alan, @Thierry: Thank you very much! This is a great solution. @Alan: I agree that we should strive to use as few and as meaningful refinable parameters as reasonably possible, not just in Rietveld refinements but in all kinds of modelling. The task I’m engaged in now is to estimate crystallite sizes in Si particles that are produced along with a lot of non-crystalline stuff in a semi-industrial process. Taking more time to produce “clean samples” is therefore not an option (although it would surely be the best advice for a pure structure determination/refinement study). Since there are a lot of sample and time is an issue, I don’t have the luxury to spend a lot of efforts on the other features in each dataset; at least not for the moment. I’m therefore more than happy to take some shortcuts in the description of the non-Bragg parts of the data. Best regards, Magnus *From:*rietveld_l-requ...@ill.fr *On Behalf Of *Alan W Hewat *Sent:* 25 April 2022 15:50 *To:* rietveld_l@ill.fr *Subject:* Re: Introduction of non-structural peaks in Fullprof Dear Thierry and Magnus. Introducing an extra pseudo-phase, and then editing out all the peaks you don't want, is ingenious, but is it really less work than creating a background file as Rietveld advocated? The whole idea of Rietveld was to refine only physically meaningful parameters. The more parameters you introduce, the less confidence you can have in any of them being physically meaningful, especially if you then have to constrain some of them. Alan Dr Alan Hewat, NeutronOptics Grenoble, FRANCE (from phone) alan.he...@neutronoptics.com +33.476984168 VAT:FR79499450856 http://NeutronOptics.com/hewat <http://NeutronOptics.com/hewat> ___ On Mon, 25 Apr 2022, 14:53 Thierry Roisnel, wrote: Dear Magnus, Here is a way to fit independent peaks in FullProf : 1. edit .pcr file and add for every independent peak an artificial phase to treat in Profile Matching refinement mode (Jbt=2 and Irf=0). You can use P m m m space group for example and adjust the a parameter to fit with the diffraction peak 2theta position, b and c parameters can have arbitrary values, smaller than a. So, the special reflection will have 1 0 0 indices. 2. add refinement of one special reflection (Nsp_Ref = 1) 3. Run FullProf and update .pcr file, to provide Irf = 2 4. edit the created xxn.hkl file ( n for phase #n) and remove all reflections excepted the first one (1 0 0) 5. edit .pcr file and refine peak position and profile parameters for the special reflection you want to fit. The .pcr file will look as follows : Phase #2 : fit a single peak ! !Nat Dis Ang Pr1 Pr2 Pr3 *Jbt Irf* Isy Str Furth ATZ Nvk Npr More 0 0 0 0.0 0.0 1.0 *2 2* 0 0 0 32516.641 0 7 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp *Nsp_Ref* Ph_Shift N_Domains 0 0 0 0 0 0 1. 0. 0. 0. 0 1 0 0 ! ! *P m m m* <--Space group symbol !---> Profile Parameters for Pattern # 1 > Phase # 2 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.1252800E-04 0.0 0.0 0.0 0.0 0.0 0 0.0 0.000 0.000 0.000 0.000 0.000
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 exclude their range from your refinement. Good luck with your analysis. Alan Dr Alan Hewat, NeutronOptics Grenoble, FRANCE (from phone) alan.he...@neutronoptics.com +33.476984168 VAT:FR79499450856 http://NeutronOptics.com/hewat ++ 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-archive.com/rietveld_l@ill.fr/ ++
RE: Introduction of non-structural peaks in Fullprof
Dear Thierry and Alan, @Thierry: Thank you very much! This is a great solution. @Alan: I agree that we should strive to use as few and as meaningful refinable parameters as reasonably possible, not just in Rietveld refinements but in all kinds of modelling. The task I’m engaged in now is to estimate crystallite sizes in Si particles that are produced along with a lot of non-crystalline stuff in a semi-industrial process. Taking more time to produce “clean samples” is therefore not an option (although it would surely be the best advice for a pure structure determination/refinement study). Since there are a lot of sample and time is an issue, I don’t have the luxury to spend a lot of efforts on the other features in each dataset; at least not for the moment. I’m therefore more than happy to take some shortcuts in the description of the non-Bragg parts of the data. Best regards, Magnus From: rietveld_l-requ...@ill.fr On Behalf Of Alan W Hewat Sent: 25 April 2022 15:50 To: rietveld_l@ill.fr Subject: Re: Introduction of non-structural peaks in Fullprof Dear Thierry and Magnus. Introducing an extra pseudo-phase, and then editing out all the peaks you don't want, is ingenious, but is it really less work than creating a background file as Rietveld advocated? The whole idea of Rietveld was to refine only physically meaningful parameters. The more parameters you introduce, the less confidence you can have in any of them being physically meaningful, especially if you then have to constrain some of them. Alan Dr Alan Hewat, NeutronOptics Grenoble, FRANCE (from phone) alan.he...@neutronoptics.com<mailto:alan.he...@neutronoptics.com> +33.476984168 VAT:FR79499450856 http://NeutronOptics.com/hewat ___ On Mon, 25 Apr 2022, 14:53 Thierry Roisnel, mailto:thierry.rois...@univ-rennes1.fr>> wrote: Dear Magnus, Here is a way to fit independent peaks in FullProf : 1. edit .pcr file and add for every independent peak an artificial phase to treat in Profile Matching refinement mode (Jbt=2 and Irf=0). You can use P m m m space group for example and adjust the a parameter to fit with the diffraction peak 2theta position, b and c parameters can have arbitrary values, smaller than a. So, the special reflection will have 1 0 0 indices. 2. add refinement of one special reflection (Nsp_Ref = 1) 3. Run FullProf and update .pcr file, to provide Irf = 2 4. edit the created xxn.hkl file ( n for phase #n) and remove all reflections excepted the first one (1 0 0) 5. edit .pcr file and refine peak position and profile parameters for the special reflection you want to fit. The .pcr file will look as follows : Phase #2 : fit a single peak ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZNvk Npr More 0 0 0 0.0 0.0 1.0 2 2 0 0 0 32516.641 0 7 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMuaRMubRMuc Jtyp Nsp_Ref Ph_Shift N_Domains 0 0 0 0 0 0 1. 0. 0. 0.0 1 0 0 ! ! P m m m <--Space group symbol !---> Profile Parameters for Pattern # 1 > Phase # 2 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.1252800E-04 0.0 0.0 0.0 0.0 0.0 0 0.0 0.000 0.000 0.000 0.000 0.000 ! U V W X YGauSiz LorSiz Size-Model 0.005115 -0.007545 0.020850 0.012780 0.020016 0.00 0.00 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ! a b calpha beta gamma #Cell Info 3.40 0.50 0.50 90.00 90.00 90.00 0.00.00.00.00.00.0 ! Pref1Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L 0.0 0.0 0.0 0.0 0.0 0.0 0.01849 0.02007 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ! Special reflections: ! h k l nvk D-HG^2 Cod_D-HG^2 D-HL Cod_D-HL Shift Cod_ShiftDel_U/sig1 Code Del_Y/gam2 Code 1 0 00 0. 0.000 0.0 0.000 0.0 0.000 0.0 0.000 0.0 0.000 I hope you will success in what you want to do. Regards Thierry Roisnel Le 25/04/2022 à 11:18, Magnus Sørby a écrit : Hi, I’m playing with Fullprof again for the first time in many years since I’ve changed employer and lost my access to Topas. Is it possible to introduce independent peaks (i.e. peaks whose positions are not determined by a unit cell) with refinable positions, intensities and shapes in Fullprof? I’ve found this possibility very useful in Topas for dealing with features in the datasets that are not of interest and no
Re: Introduction of non-structural peaks in Fullprof
Dear Magnus, Here is a way to fit independent peaks in FullProf : 1. edit .pcr file and add for every independent peak an artificial phase to treat in Profile Matching refinement mode (Jbt=2 and Irf=0). You can use P m m m space group for example and adjust the a parameter to fit with the diffraction peak 2theta position, b and c parameters can have arbitrary values, smaller than a. So, the special reflection will have 1 0 0 indices. 2. add refinement of one special reflection (Nsp_Ref = 1) 3. Run FullProf and update .pcr file, to provide Irf = 2 4. edit the created xxn.hkl file ( n for phase #n) and remove all reflections excepted the first one (1 0 0) 5. edit .pcr file and refine peak position and profile parameters for the special reflection you want to fit. The .pcr file will look as follows : Phase #2 : fit a single peak ! !Nat Dis Ang Pr1 Pr2 Pr3 *Jbt Irf* Isy Str Furth ATZ Nvk Npr More 0 0 0 0.0 0.0 1.0 *2 2* 0 0 0 32516.641 0 7 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp *Nsp_Ref* Ph_Shift N_Domains 0 0 0 0 0 0 1. 0. 0. 0. 0 1 0 0 ! ! *P m m m* <--Space group symbol !---> Profile Parameters for Pattern # 1 > Phase # 2 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.1252800E-04 0.0 0.0 0.0 0.0 0.0 0 0.0 0.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.005115 -0.007545 0.020850 0.012780 0.020016 0.00 0.00 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info *3.40 0.50 0.50 90.00 90.00 90.00** ** 0.0 0.0 0.0 0.0 0.0 0.0* ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L 0.0 0.0 0.0 0.0 0.0 0.0 0.01849 0.02007 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *! Special reflections:** **! h k l nvk D-HG^2 Cod_D-HG^2 D-HL Cod_D-HL Shift Cod_Shift Del_U/sig1 Code Del_Y/gam2 Code** ** 1 0 0 0 0. 0.000 0.0 0.000 0.0 0.000 0.0 0.000 0.0 0.000** * I hope you will success in what you want to do. Regards Thierry Roisnel Le 25/04/2022 à 11:18, Magnus Sørby a écrit : Hi, I’m playing with Fullprof again for the first time in many years since I’ve changed employer and lost my access to Topas. Is it possible to introduce independent peaks (i.e. peaks whose positions are not determined by a unit cell) with refinable positions, intensities and shapes in Fullprof? I’ve found this possibility very useful in Topas for dealing with features in the datasets that are not of interest and not possible to possible to describe with a crystalline phase e.g. diffuse scattering from an amorphous component. I’m aware of the option to include a self-defined background (.bac file) with refinable scale, but this is time-consuming workaround. Best regards, Magnus Magnus H. Sørby, PhD Senior Scientist - Materials Science and Analytical Chemistry Cenate AS Norway ++ 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 onhttp://www.mail-archive.com/rietveld_l@ill.fr/ ++ -- * Thierry Roisnel* Centre de Diffractométrie X (CDIFX) Institut des Sciences Chimiques de Rennes UMR6226 CNRS - Université de Rennes 1 Bât. 10B, p. 153 Campus de Beaulieu Avenue du Général Leclerc 35042 Rennes cedex, France Tél: 02 23 23 59 02 Email : thierry.rois...@univ-rennes1.fr <mailto:thierry.rois...@univ-rennes1.fr.fr> <http://www.cdifx.univ-rennes1.fr> Centre de Diffractométrie X, ISCR UMR6226 <http://www.cdifx.univ-rennes1.fr> ISCR UMR6226 <http://www.scienceschimiques.univ-rennes1.fr/> Membre de ЯÉCIPROCS Réseau ЯÉCIPROCS <http://www.cdifx.univ-rennes1.fr/RECIPROCS> ++ 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-archive.com/rietveld_l@ill.fr/ ++
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 rather than refined it. Take time to produce clean samples, more time to understand unexpected features that are "not of interest", and even more time to measure and define the background with a minimum of extra parameters. Computer programs should not be sausage machines. Alan Dr Alan Hewat, NeutronOptics Grenoble, FRANCE (from phone) alan.he...@neutronoptics.com +33.476984168 VAT:FR79499450856 http://NeutronOptics.com/hewat ___ On Mon, 25 Apr 2022, 11:20 Magnus Sørby, wrote: > Hi, > > > > I’m playing with Fullprof again for the first time in many years since > I’ve changed employer and lost my access to Topas. > > > > Is it possible to introduce independent peaks (i.e. peaks whose positions > are not determined by a unit cell) with refinable positions, intensities > and shapes in Fullprof? I’ve found this possibility very useful in Topas > for dealing with features in the datasets that are not of interest and not > possible to possible to describe with a crystalline phase e.g. diffuse > scattering from an amorphous component. > > > > I’m aware of the option to include a self-defined background (.bac file) > with refinable scale, but this is time-consuming workaround. > > > > Best regards, > > Magnus > > > > > > Magnus H. Sørby, PhD > > Senior Scientist - Materials Science and Analytical Chemistry > > Cenate AS > > Norway > > > ++ > 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-archive.com/rietveld_l@ill.fr/ > ++ > > ++ 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-archive.com/rietveld_l@ill.fr/ ++
Introduction of non-structural peaks in Fullprof
Hi, I'm playing with Fullprof again for the first time in many years since I've changed employer and lost my access to Topas. Is it possible to introduce independent peaks (i.e. peaks whose positions are not determined by a unit cell) with refinable positions, intensities and shapes in Fullprof? I've found this possibility very useful in Topas for dealing with features in the datasets that are not of interest and not possible to possible to describe with a crystalline phase e.g. diffuse scattering from an amorphous component. I'm aware of the option to include a self-defined background (.bac file) with refinable scale, but this is time-consuming workaround. Best regards, Magnus Magnus H. Sørby, PhD Senior Scientist - Materials Science and Analytical Chemistry Cenate AS Norway ++ 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-archive.com/rietveld_l@ill.fr/ ++
RE: Need FullProf Manual V2
Another source of information for the FullProf Suite can be found in the documentation and exercises of the annual FullProf School. The documents of the last edition are available here: https://workshops.ill.fr/event/162/ Best regards, Marine From: rietveld_l-requ...@ill.fr On Behalf Of Marine Reynaud Sent: domingo, 14 de marzo de 2021 12:56 To: Rietveld List (rietveld_l@ill.fr) ; Cline, James P. Dr. (Fed) Subject: RE: Need FullProf Manual V2 Dear Jim, All updates of the FullProf Suite are commented in the "news" that you can find at https://www.ill.eu/sites/fullprof/php/FullProf_News.htm or in the fp2k.inf file that is saved in the folder C:\FullProf_Suite\Docs when you install the program on your computer (you can also find the FullProf manual version 2001 file in this folder). These "news" serve as a completement and updated version of the FullProf manual version 2001 you have received. Best regards, Marine [CIC energiGUNE]<http://www.cicenergigune.com/> DR. MARINE REYNAUD ASSOCIATE RESEARCHER (EES) Advanced Electrode Materials mreyn...@cicenergigune.com<mailto:mreyn...@cicenergigune.com> [YouTube]<https://www.youtube.com/user/CICENERGIGUNE> [LinkedIn]<https://www.linkedin.com/company/cic-energigune-brta/> [Twitter]<https://twitter.com/energigune_brta> cicenergigune.com<https://cicenergigune.com/> Parque Tecnológico ı C/Albert Einstein, 48 01510 Vitoria-Gasteiz ı (Álava) Spain (+34) 945 29 71 08 You can view our privacy policy at cicenergigune.com<http://www.cicenergigune.com/> De : rietveld_l-requ...@ill.fr<mailto:rietveld_l-requ...@ill.fr> mailto:rietveld_l-requ...@ill.fr>> de la part de Cline, James P. Dr. (Fed) mailto:james.cl...@nist.gov>> Envoyé : samedi 13 mars 2021 20:58 À : Rietveld List (rietveld_l@ill.fr<mailto:rietveld_l@ill.fr>) mailto:rietveld_l@ill.fr>> Objet : Need FullProf Manual V2 Ok, several people have been kind enough to sent me a copy of the manual that says it's "Version July2001"; Is this the current version? Best, Jim Hi, I'm looking for a copy of the technical manual for FullProf. The link on their website doesn't work. Can someone send me a copy for the current version (or fix the link)? Thanks!!! Jim James P. Cline Materials Measurement Science Division National Institute of Standards and Technology 100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ] Gaithersburg, MD 20899-8523USA james.cl...@nist.gov<mailto:james.cl...@nist.gov> https://www.nist.gov/people/james-p-cline (301) 975 5793 ++ 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-archive.com/rietveld_l@ill.fr/ ++
RE: Need FullProf Manual V2
Dear Jim, All updates of the FullProf Suite are commented in the "news" that you can find at https://www.ill.eu/sites/fullprof/php/FullProf_News.htm or in the fp2k.inf file that is saved in the folder C:\FullProf_Suite\Docs when you install the program on your computer (you can also find the FullProf manual version 2001 file in this folder). These "news" serve as a completement and updated version of the FullProf manual version 2001 you have received. Best regards, Marine [CIC energiGUNE]<http://www.cicenergigune.com/> DR. MARINE REYNAUD ASSOCIATE RESEARCHER (EES) Advanced Electrode Materials mreyn...@cicenergigune.com<mailto:mreyn...@cicenergigune.com> [YouTube]<https://www.youtube.com/user/CICENERGIGUNE> [LinkedIn]<https://www.linkedin.com/company/cic-energigune-brta/> [Twitter]<https://twitter.com/energigune_brta> cicenergigune.com<https://cicenergigune.com/> Parque Tecnológico ı C/Albert Einstein, 48 01510 Vitoria-Gasteiz ı (Álava) Spain (+34) 945 29 71 08 You can view our privacy policy at cicenergigune.com<http://www.cicenergigune.com/> De : rietveld_l-requ...@ill.fr de la part de Cline, James P. Dr. (Fed) Envoyé : samedi 13 mars 2021 20:58 À : Rietveld List (rietveld_l@ill.fr) Objet : Need FullProf Manual V2 Ok, several people have been kind enough to sent me a copy of the manual that says it's "Version July2001"; Is this the current version? Best, Jim Hi, I'm looking for a copy of the technical manual for FullProf. The link on their website doesn't work. Can someone send me a copy for the current version (or fix the link)? Thanks!!! Jim James P. Cline Materials Measurement Science Division National Institute of Standards and Technology 100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ] Gaithersburg, MD 20899-8523USA james.cl...@nist.gov<mailto:james.cl...@nist.gov> https://www.nist.gov/people/james-p-cline (301) 975 5793 ++ 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-archive.com/rietveld_l@ill.fr/ ++
Need FullProf Manual V2
Ok, several people have been kind enough to sent me a copy of the manual that says it's "Version July2001"; Is this the current version? Best, Jim Hi, I'm looking for a copy of the technical manual for FullProf. The link on their website doesn't work. Can someone send me a copy for the current version (or fix the link)? Thanks!!! Jim James P. Cline Materials Measurement Science Division National Institute of Standards and Technology 100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ] Gaithersburg, MD 20899-8523USA james.cl...@nist.gov<mailto:james.cl...@nist.gov> https://www.nist.gov/people/james-p-cline (301) 975 5793 ++ 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-archive.com/rietveld_l@ill.fr/ ++
RE: Need FullProf Manual
Radovan, Yes, This link: https://www.ill.eu/sites/fullprof/downloads/FullProf_Manual.zip is the one that doesn't work Best regards, Jim James P. Cline Materials Measurement Science Division National Institute of Standards and Technology 100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ] Gaithersburg, MD 20899-8523USA james.cl...@nist.gov<mailto:james.cl...@nist.gov> https://www.nist.gov/people/james-p-cline (301) 975 5793 From: Radovan Cerny Sent: Saturday, March 13, 2021 12:08 PM To: Rietveld List (rietveld_l@ill.fr) ; Cline, James P. Dr. (Fed) Subject: RE: Need FullProf Manual Hi Jim, I think you find everything on https://www.ill.eu/sites/fullprof/<https://gcc02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.ill.eu%2Fsites%2Ffullprof%2F&data=04%7C01%7Cjames.cline%40nist.gov%7Cbbf659b53006497b975f08d8e64296b1%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C0%7C637512520972474560%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=D1GE2yisQ7yq1dHPDpXlqkGWtUfCzSaFfcwmjzkFbGE%3D&reserved=0> Best wishes Radovan Radovan Cerny Laboratoire de Cristallographie Université de Genève 24, quai Ernest-Ansermet CH-1211 Geneva 4, Switzerland Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08 mailto : radovan.ce...@unige.ch<mailto:radovan.ce...@unige.ch> URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm<https://gcc02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.unige.ch%2Fsciences%2Fcrystal%2Fcerny%2Frcerny.htm&data=04%7C01%7Cjames.cline%40nist.gov%7Cbbf659b53006497b975f08d8e64296b1%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C0%7C637512520972479537%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=xa3W8AJy8lxKGe5N3ULnoRkGSvSZazc0SSYqEqLMoDQ%3D&reserved=0> De : rietveld_l-requ...@ill.fr<mailto:rietveld_l-requ...@ill.fr> mailto:rietveld_l-requ...@ill.fr>> de la part de Cline, James P. Dr. (Fed) mailto:james.cl...@nist.gov>> Envoyé : samedi, 13 mars 2021 15:11 À : Rietveld List (rietveld_l@ill.fr<mailto:rietveld_l@ill.fr>) Objet : Need FullProf Manual Hi, I'm looking for a copy of the technical manual for FullProf. The link on their website doesn't work. Can someone send me a copy for the current version (or fix the link)? Thanks!!! Jim James P. Cline Materials Measurement Science Division National Institute of Standards and Technology 100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ] Gaithersburg, MD 20899-8523USA james.cl...@nist.gov<mailto:james.cl...@nist.gov> https://www.nist.gov/people/james-p-cline (301) 975 5793 ++ 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-archive.com/rietveld_l@ill.fr/ ++
Need FullProf Manual
Hi, I'm looking for a copy of the technical manual for FullProf. The link on their website doesn't work. Can someone send me a copy for the current version (or fix the link)? Thanks!!! Jim James P. Cline Materials Measurement Science Division National Institute of Standards and Technology 100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ] Gaithersburg, MD 20899-8523USA james.cl...@nist.gov<mailto:james.cl...@nist.gov> https://www.nist.gov/people/james-p-cline (301) 975 5793 ++ 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-archive.com/rietveld_l@ill.fr/ ++
RE: Need FullProf Manual
Hi Jim, I think you find everything on https://www.ill.eu/sites/fullprof/ Best wishes Radovan Radovan Cerny Laboratoire de Cristallographie Université de Genève 24, quai Ernest-Ansermet CH-1211 Geneva 4, Switzerland Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08 mailto : radovan.ce...@unige.ch<mailto:radovan.ce...@unige.ch> URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm De : rietveld_l-requ...@ill.fr de la part de Cline, James P. Dr. (Fed) Envoyé : samedi, 13 mars 2021 15:11 À : Rietveld List (rietveld_l@ill.fr) Objet : Need FullProf Manual Hi, I’m looking for a copy of the technical manual for FullProf. The link on their website doesn’t work. Can someone send me a copy for the current version (or fix the link)? Thanks!!! Jim James P. Cline Materials Measurement Science Division National Institute of Standards and Technology 100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ] Gaithersburg, MD 20899-8523USA james.cl...@nist.gov<mailto:james.cl...@nist.gov> https://www.nist.gov/people/james-p-cline (301) 975 5793 ++ 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-archive.com/rietveld_l@ill.fr/ ++
Question regarding FullProf limits for unit cell parameters
Dear all, I am currently trying to perform a simple refinement of Corundum in the hexagonal setting, namely the unit cell parameters (a=b=4.7589 A, c=12.991 A, alpha=beta=90 deg., gamma=120 deg): Refining the cell parameters a and c works without problems, and putting limits to the refinement of the parameter c also works as expected. However, when I try to add limits to the parameter a (=b) I am running into issues: The original value is a=4.7589 A, and I would like to add the following limits: Min=4.7 A, Max=4.8 A. Hence, I have added the following line in the pcr-file: ! Limits for selected parameters : 1 4.7 4.8 0. 0 Cell_A_ph1_pat1 After running FullProf, I found the following section in the .out-file: => The following parameter limits have been read: -> Parameter no.:1 Limits: 4.70004.8000 Step for SA & BoundaryCond: 0.0 -> Modified internal limit for cell parameter no.:1 Limits: 0.0 0.0 -> Modified internal limit for cell parameter no.:1 Limits: 0.0 0.0 -> Modified internal limit for cell parameter no.:1 Limits: 0.0 0.0 -- SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: -- -> Parameter number1 -> Symbolic Name: Cell_A_ph1_pat1 4.7589002 As you can see, the limits "Min=4.7 A" and "Max=4.8 A" have been read from the pcr-file, however, FullProf then seems to calculate "modified internal limits" for this parameter, and these are zero in this case. As you can imagine, the refinement does not work, of course. I have also tried the same for a cubic structure (in which case you also have "coupled" unit cell vector lengths); this worked without problems. I have searched the FullProf documentation as well as the tutorials and finally the web, but I could not find anything about it. Do you have any idea why this might happen? Am I doing something wrong? Thank you very much in advance! Holger Putz Crystal Impact Dr. H. Putz & Dr. K. Brandenburg GbR Kreuzherrenstr. 102 53227 Bonn Germany Tel . : +49-228-9813643 Fax : +49-228-9813644 E-mail: <mailto:i...@crystalimpact.de> i...@crystalimpact.de Web : <https://www.crystalimpact.de> https://www.crystalimpact.de ++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: fullprof program window refresh
Hello, I am not aware of any option to restart the progress window. However, for any longer calculation I would advise to use the DOS variation (fp2k.exe instead of wfp2k.exe) from inside a command window. As far as I can tell the content-relevant parts of the software are the same, the progress output does not freeze, calculations are significantly faster, and it is easily batchable for multiple runs. If the prf-file is opened in winplotr, it will be automatically updated, too. Good luck with your refinements, Daniel Többens Am 16.04.2020 um 09:12 schrieb alberto.martine...@spin.cnr.it: Dear all, I'm using Fullprof. After starting the refinement, the "fullprof program" window opens showing the progress of the calculation. Unfortunately, if I change the window during the calculation (for example for checking e-mail) and then come back to fullprof, the "fullprof program" window is ‘frozen’ and it is not possible to follow the progress anymore, even though the calculation still proceeds. Do you know if there is some trick to refresh/reactivate the "fullprof program" window? Thanks in advance, Alberto ++ 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-archive.com/rietveld_l@ill.fr/ ++ smime.p7s Description: S/MIME Cryptographic Signature
fullprof program window refresh
Dear all, I'm using Fullprof. After starting the refinement, the "fullprof program" window opens showing the progress of the calculation. Unfortunately, if I change the window during the calculation (for example for checking e-mail) and then come back to fullprof, the "fullprof program" window is ‘frozen’ and it is not possible to follow the progress anymore, even though the calculation still proceeds. Do you know if there is some trick to refresh/reactivate the "fullprof program" window? Thanks in advance, Alberto ++ 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-archive.com/rietveld_l@ill.fr/ ++
2019 ILL Annual FullProf School - 21/26 October 2019 - Grenoble
Dear Colleagues, We are pleased to announce the 2019 ILL Annual School on Neutron Diffraction Data Treatment using the FullProf Suite, to be held at the Institute Laue-Langevin, in Grenoble, from 21 to 26 October 2019. We invite you to visit our website https://workshops.ill.fr/e/FullProf_School_2019 for more information (applications can be submitted from today). -- *Scientific scope*: FPSchool aims to contribute to the training of scientists in treatment of X-ray and neutron diffraction data. The school is based on intensive hands-on sessions using the computer programs of the FullProf Suite. The lectures and tutorials will provide the essential tools necessary for an efficient use of the FullProf Suite at an intermediate level. In addition to general applications, Rietveld method, multipattern analysis, microstructure determination and refinement, Ionic conduction diffusion paths calculations, staking faults systems and magnetic structure determination will be given particular attention. *School*: The school consist of 2 days dedicated to general applications plus 2.5 days dedicated to the analysis of different specialized problems on condensed matter science. The theoretical modules are focalized on different problems that will be complemented with different hands-on sessions for which each participant should bring his/her own laptop with the FullProf Suite already installed. *Participants*: The school is intended for PhD students and experienced scientists with a basic knowledge of diffraction techniques and crystallography. As usual, among the participants there will be a mix of different levels of experience in using FullProf. It is recommended, to those who consider themselves as beginners, to read the FullProf manual in advance and even to follow a few of the online tutorials. The maximum number of participants is limited to 30, which ensures the quality of the training provided. The selection of candidates is based on his/her motivation letter and CV (plus a recommendation letter from the thesis supervisor for PhD students). If necessary, balance between laboratories and nationalities will be taken into account. For information, about 1 out of 3 candidates is accepted. -- We thank you in advance for forwarding this email to any interested party. Best regards, Juan Rodríguez-Carvajal Oscar Fabelo ___ FPSchool - 2019 ILL Annual School on Neutron Diffraction Data Treatment using the FullProf Suite 21-26 October 2019 ILL Grenoble, France Email: fpsch...@ill.fr URL: https://workshops.ill.fr/e/FullProf_School_2019 ___ ++ 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-archive.com/rietveld_l@ill.fr/ ++
Fullprof multi pattern (TOF + RX)
Dear Rietveld users, One more question ! Does any one has performed a mixed (TOF+RX) refinement with Fullprof ? I would like to have an *.pcr file for model. Best Whishes, Francois -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2019 https://cnrsformation.cnrs.fr/stage.php?stage=19089 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/stage.php?stage=19093 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ 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-archive.com/rietveld_l@ill.fr/ ++
10th ILL Annual School on Neutron Diffraction Data Treatment using the FullProf Suite, 16-20 October 2017, Grenoble
Dear Colleagues, We would like to remind you that the deadline to apply for the School is 8 September. The *10**^th **ILL Annual School on Neutron Diffraction Data Treatment using the FullProf Suite* will be held in Grenoble at the Institute Laue-Langevin from October 16^th to October 20^th 2017. We invite you to visit our website https://indico.ill.fr/2017FullProfSchoolfor more information. -- *Scientific**scope*: FPSchool aims to contribute to the training of scientists in treatment of X-ray and neutron diffraction data. The school is based on intensive hands-on sessions using the computer programs of the FullProf Suite. The lectures and tutorials will provide the essential tools necessary for an efficient use of the FullProf Suite at an intermediate level. In addition to general applications, Rietveld method, multipattern analysis, microstructure determination and refinement,//Ionic conduction diffusion pathscalculations and magnetic structure determination will be given particular attention. *Lectures*: The school lasts 4.5 days: 2 days dedicated to general applications plus 2.5 days dedicated to the analysis of different problems on condensed matter science. The theoretical modules are focalized on different problems that will be complemented with different hands-on sessions for which each participant should bring his/her own laptop with the FullProf Suite already installed. *Participants*: The school is intended for PhD students and experienced scientists with a basic knowledge of diffraction techniques and crystallography. As usual, among the participants there will be a mix of different levels of experience in using FullProf. It is recommended, to those who consider themselves as beginners, to read the FullProf manual in advance and even to follow a few of the online tutorials. The maximum number of participants is limited to 30, which ensures the quality of the training provided. The selection of candidates is based on his/her motivation letter and CV (plus a recommendation letter from the thesis supervisor for PhD students). If necessary, balance between laboratories and nationalities will be taken into account. For information, about 1 out of 3 candidates is accepted. -- We thank you in advance for forwarding this email to any interested party. Best regards, Juan Rodríguez-Carvajal Oscar Fabelo ___ FPSchool - 2017 *10^th ILL School on Neutron Diffraction **Data Treatment using the FullProf Suite* 16-20 October 2017 ILL Grenoble, France. Email: fpsch...@ill.eu <mailto:fpsch...@ill.eu> URL: https://indico.ill.fr/2017FullProfSchool ___ ++ 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-archive.com/rietveld_l@ill.fr/ ++
10th ILL Annual School on Neutron Diffraction Data Treatment using the FullProf Suite, 16-20 October 2017, Grenoble
Dear Colleagues, We are pleased to announce the *10**^th **ILL Annual School on Neutron Diffraction Data Treatment using the FullProf Suite*, to be held in Grenoble at the Institute Laue-Langevin from October 16^th to October 20^th 2017. We invite you to visit our website https://indico.ill.fr/2017FullProfSchoolfor more information (applications can be submitted from today). -- *Scientific**scope*: FPSchool aims to contribute to the training of scientists in treatment of X-ray and neutron diffraction data. The school is based on intensive hands-on sessions using the computer programs of the FullProf Suite. The lectures and tutorials will provide the essential tools necessary for an efficient use of the FullProf Suite at an intermediate level. In addition to general applications, Rietveld method, multipattern analysis, microstructure determination and refinement,//Ionic conduction diffusion pathscalculations and magnetic structure determination will be given particular attention. *Lectures*: The school lasts 4.5 days: 2 days dedicated to general applications plus 2.5 days dedicated to the analysis of different problems on condensed matter science. The theoretical modules are focalized on different problems that will be complemented with different hands-on sessions for which each participant should bring his/her own laptop with the FullProf Suite already installed. *Participants*: The school is intended for PhD students and experienced scientists with a basic knowledge of diffraction techniques and crystallography. As usual, among the participants there will be a mix of different levels of experience in using FullProf. It is recommended, to those who consider themselves as beginners, to read the FullProf manual in advance and even to follow a few of the online tutorials. The maximum number of participants is limited to 30, which ensures the quality of the training provided. The selection of candidates is based on his/her motivation letter and CV (plus a recommendation letter from the thesis supervisor for PhD students). If necessary, balance between laboratories and nationalities will be taken into account. For information, about 1 out of 3 candidates is accepted. -- We thank you in advance for forwarding this email to any interested party. Best regards, Juan Rodríguez-Carvajal Oscar Fabelo ___ FPSchool - 2017 *10^th ILL School on Neutron Diffraction **Data Treatment using the FullProf Suite* 16-20 October 2017 ILL Grenoble, France. Email: fpsch...@ill.eu <mailto:fpsch...@ill.eu> URL: https://indico.ill.fr/2017FullProfSchool ___ ++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: Making an unit cell with all sites occupied by multiple atoms in FullProf
Dear Leopoldo and all, Thank you for the comment. I’m relieved that I didn’t do wrong about this. > If you don´t have a site with full occupation or just two atoms in such a > site to put first in your atoms list then you will need to apply your trick, > as far as I know, to have a correct cif output. This is another interesting point. Strangely, I’ve just found that the pcr files with and without a “transparent” dummy atom give **exactly same intensities**, although the two pcr files give different site occupancies in cif files. There are also some differences in .out files for both cases as shown below. ===with a dummy atom== => Initial parameters ==> AtomNtyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 Dummy DM 0.25000 0.25000 0.25000 0.5 0.08333 0008 Codes:0.0 0.0 0.0 0.0 0.0 Co CO 0.0 0.0 0.0 0.5 0.01041 0002 Codes:0.0 0.0 0.0 0.0 0.0 Fe Fe 0.0 0.0 0.0 0.5 0.00521 0002 Codes:0.0 0.0 0.0 0.0 0.0 Si Si 0.0 0.0 0.0 0.5 0.00521 0002 Codes:0.0 0.0 0.0 0.0 0.0 => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION (If this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) The phase contains sites partially occupied -> Atom: DM , Chemical element: DM Atomic Mass: 0. -> Atom: CO , Chemical element: CO Atomic Mass:58.9332 -> Atom: Fe , Chemical element: FE Atomic Mass:55.8470 -> Atom: Si , Chemical element: SI Atomic Mass:28.0860 => The suggested value of ATZ is100.87 This value will be used for quantitative analysis and ouput to the PCR/NEW file => The chemical content of the unit cell is: 8. DM + 0.9994 CO + 0.5002 Fe + 0.5002 Si => The normalized site occupation numbers in % are: 100. Dummy : 49.9700 Co : 25.0090 Fe : 25.0090 Si => The density (volumic mass) of the compound is:6.592 g/cm3 ===without a dummy atom== => Initial parameters ==> AtomNtyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 Co CO 0.0 0.0 0.0 0.5 0.01041 0002 Codes:0.0 0.0 0.0 0.0 0.0 Fe Fe 0.0 0.0 0.0 0.5 0.00521 0002 Codes:0.0 0.0 0.0 0.0 0.0 Si Si 0.0 0.0 0.0 0.5 0.00521 0002 Codes:0.0 0.0 0.0 0.0 0.0 => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION (If this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) The phase contains sites partially occupied -> Atom: CO , Chemical element: CO Atomic Mass:58.9332 -> Atom: Fe , Chemical element: FE Atomic Mass:55.8470 -> Atom: Si , Chemical element: SI Atomic Mass:28.0860 => The suggested value of ATZ is 75.63 This value will be used for quantitative analysis and ouput to the PCR/NEW file => The chemical content of the unit cell is: 1.3329 CO + 0.6671 Fe + 0.6671 Si => The normalized site occupation numbers in % are: 66.6453 Co : 33.3547 Fe : 33.3547 Si => The density (volumic mass) of the compound is:8.792 g/cm3 Site occupation in cif files seems to reflect “The normalized site occupation numbers in %”. So my understanding of this situation is following. - FullProf uses occupancy values in pcr files to calculate intensities, and the assumption written in .out file with capital letters is not applied in the calculation. - FullProf calculates “the normalized site occupation numbers” under the capitalized assumption and put the calculated values in a cif fil
Re: Making an unit cell with all sites occupied by multiple atoms in FullProf
Dear Kotaro, If you keep a physically sensible structure, any trick is valid when trying to deal with software limitations. If you don´t have a site with full occupation or just two atoms in such a site to put first in your atoms list then you will need to apply your trick, as far as I know, to have a correct cif output. Unless you keep that in mind and correct your output by hand when you finish your refinement. Best luck, Leo 2016-10-03 5:41 GMT-03:00 Kotaro SAITO : > Dear FullProf users, > > I would like to make a pcr file for a Heusler alloy with so-called A2 > structure, in which three atoms are completely disordered. > (See Fig.1 in http://dx.doi.org/10.1088/0022-3727/48/16/164011 > or this direct link http://cdn.iopscience.com/ > images/0022-3727/48/16/164011/Full/jphysd500490f01_online.jpg) > > For example, a straightforward description of A2 Heusler alloy Co2FeSi > would be like this. > I m -3 m <--Space group symbol > !Atom Typ XYZ Biso Occ In Fin N_t > Spc /Codes > Co Co 0.0 0.0 0.0 0.5 0.01041 0 0 0 > 0 > 0.00 0.00 0.00 0.00 0.00 > Fe FE 0.0 0.0 0.0 0.5 0.00521 0 0 0 > 0 > 0.00 0.00 0.00 0.00 0.00 > Si SI 0.0 0.0 0.0 0.5 0.00521 0 0 > 00 > 0.00 0.00 0.00 0.00 0.00 > (general multiplicity = 96, multiplicity of (0,0,0) is 2, so Occ=0.02083 > when fully occupied by one atom) > > But, as many of you know, FullProf assumes that "THE FIRST GIVEN SITE IS > FULLY OCCUPIED OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH > TOTAL FULL OCCUPATION (If this is not the case, change the order of atoms > to obtain correct values for the content of the unit cell)” (quoted from a > output file). > Accordingly, a cif file generated after running of a pcr with the atomic > position above shows unintended values as below. > loop_ > _atom_site_label > _atom_site_fract_x > _atom_site_fract_y > _atom_site_fract_z > _atom_site_U_iso_or_equiv > _atom_site_occupancy > _atom_site_adp_type # Not in version 2.0.1 > _atom_site_type_symbol > > Co 0.0 0.0 0.0 0.00633 0.66645 Uiso Co > Fe 0.0 0.0 0.0 0.00633 0.33355 Uiso Fe > Si 0.0 0.0 0.0 0.00633 0.33355 Uiso Si > This rule seems tricky if one wants to make an unit cell consisting of > sites occupied by multiple atoms like A2-type Heusler alloys. > > Actually, I came up with an idea to place a “transparent” dummy atom using > Nsc option at the top of the atomic position list to bypass the rule, and > it seems to work. > But I’m not sure this is the best way. Does anyone have other or better > ideas? > Thanks in advance. > > Kotaro > > ////// > Kotaro SAITO > High Energy Accelerator Research Organization > Institute of Materials Structure Science > 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan > ////// > > > ++ > 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-archive.com/ > rietveld_l@ill.fr/ > ++ > > > -- Dr. Leopoldo Suescun Prof. Agr (Assoc. Prof.) de Física Tel: (+598) 29290705/29249859 Cryssmat-Lab./Cátedra de Fisica/DETEMA Fax: (+598) 29241906* Facultad de Quimica, Universidad de la Republica. Montevideo, Uruguay Ahora la cristalografía importa más (www.iucr.org) Crystallography Matters more. ++ 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-archive.com/rietveld_l@ill.fr/ ++
Making an unit cell with all sites occupied by multiple atoms in FullProf
Dear FullProf users, I would like to make a pcr file for a Heusler alloy with so-called A2 structure, in which three atoms are completely disordered. (See Fig.1 in http://dx.doi.org/10.1088/0022-3727/48/16/164011 or this direct link http://cdn.iopscience.com/images/0022-3727/48/16/164011/Full/jphysd500490f01_online.jpg) For example, a straightforward description of A2 Heusler alloy Co2FeSi would be like this. I m -3 m <--Space group symbol !Atom Typ XYZ Biso Occ In Fin N_t Spc /Codes Co Co 0.0 0.0 0.0 0.5 0.01041 0 0 00 0.00 0.00 0.00 0.00 0.00 Fe FE 0.0 0.0 0.0 0.5 0.00521 0 0 00 0.00 0.00 0.00 0.00 0.00 Si SI 0.0 0.0 0.0 0.5 0.00521 0 0 00 0.00 0.00 0.00 0.00 0.00 (general multiplicity = 96, multiplicity of (0,0,0) is 2, so Occ=0.02083 when fully occupied by one atom) But, as many of you know, FullProf assumes that "THE FIRST GIVEN SITE IS FULLY OCCUPIED OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION (If this is not the case, change the order of atoms to obtain correct values for the content of the unit cell)” (quoted from a output file). Accordingly, a cif file generated after running of a pcr with the atomic position above shows unintended values as below. loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Co 0.0 0.0 0.0 0.00633 0.66645 Uiso Co Fe 0.0 0.0 0.0 0.00633 0.33355 Uiso Fe Si 0.0 0.0 0.0 0.00633 0.33355 Uiso Si This rule seems tricky if one wants to make an unit cell consisting of sites occupied by multiple atoms like A2-type Heusler alloys. Actually, I came up with an idea to place a “transparent” dummy atom using Nsc option at the top of the atomic position list to bypass the rule, and it seems to work. But I’m not sure this is the best way. Does anyone have other or better ideas? Thanks in advance. Kotaro ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// ++ 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-archive.com/rietveld_l@ill.fr/ ++
Absorption Correction in Fullprof
Dear all, I am trying magnetic structure refinement by Fullprof using ToF neutron data. Does anyone know the definition of absorption parameters, ABS: ABSCOR1 ABSCOR2 in PCR files of Fullprof? I cannot find the physical meaning of the parameters, ABSCOR1 ABSCOR2, on the manual, relative documents, or in this mailing list. Perhaps, for the absorption correction, the 1/v rule must be used. I think that an absorption coefficient, muR, at a particular energy must be given to Fullprof, but I cannot find such information. The sample shape was cylindrical, thus, I set Iabscor=2. Thank you for your kind help in advance. Regards, Kenji OHOYAMA Faculty of Science and Engineering Ibaraki University HItachi, Japan ++ 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-archive.com/rietveld_l@ill.fr/ ++
Fwd: Fullprof and OSX El Capitan
Dear all, After various requests I am forwarding the following email I received from Ivelisse Cabrera regarding the question I posted about Fullprof an OSX el Captain. I apologise for not doing so sooner, I thought it had been posted to the list. Cheers, Joost > Begin forwarded message: > > From: Ivelisse Cabrera > Subject: Re: Fullprof and OSX El Capitan > Date: 7 November 2015 at 01:54:19 GMT+1 > To: Joost van Duijn > Cc: rietveld_l@ill.fr > > Dear Joost, > > There is a way to overcome this problem by temporarily disabling rootless > mode in your computer by following these steps: > > 1. Reboot into recovery mode (reboot and hold down Cmd-R) > 2. Open a terminal > 3. Use this command: csrutil disable > 4. Reboot and run the command that worked prior to El Capitan (i.e., sudo ln > -s /Applications/Darwin/openmotif-2.2.3-universal /usr/OpenMotif) > 5. Reboot into recovery mode (reboot and hold down Cmd-R) > 2. Open a terminal > 3. Use this command: csrutil enable > > (The following instructions were modified from those found at > http://stackoverflow.com/questions/32590053/copying-file-under-root-got-failed-in-os-x-el-capitan-10-11/32590885#32590885 > > <http://stackoverflow.com/questions/32590053/copying-file-under-root-got-failed-in-os-x-el-capitan-10-11/32590885#32590885>) > > These steps should allow you to add a symbolic link to OpenMotif and > hopefully fullprof will work. > > Good luck, > Ivelisse > > > > Ivelisse M. Cabrera, Ph.D. > Guest Researcher > NIST Center for Neutron Research > E-mail: ivelisse.cabr...@nist.gov <mailto:ivelisse.cabr...@nist.gov> > Phone: (240) 938-0833 > ++ 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-archive.com/rietveld_l@ill.fr/ ++
Fullprof and OSX El Capitan
Hi all, I recently updated my Mac to the latest version of OSX (El Capitan) and now Fullprof has stopped working. It says it can't find OpenMotif. It was installed under my previous version of OSX. I tried to reinstall it and now can't make the symbolic link using: sudo ln -s /Applications/Darwin/openmotif-2.2.3-universal /usr/OpenMotif Apparently (after looking at the web) in El Capitan you are no longer allowed to write to /user. Anybody have the same problem and found a way around it? Cheers, Joost ++ 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-archive.com/rietveld_l@ill.fr/ ++
RE: Selective peak broadening - interpretation and handling in FullProf
Dear Kotaro, The plot looks nice and convincing. Concerning the propagation of the instrumental resolution in ToF data I prefer that a better expert on ToF data than me answers your question. Best regards Radovan Radovan Cerny Laboratoire de Cristallographie, DQMP Université de Genève 24, quai Ernest-Ansermet CH-1211 Geneva 4, Switzerland Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08 mailto : radovan.ce...@unige.ch URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm -Message d'origine- De : Kotaro SAITO [mailto:kotaro.sa...@kek.jp] Envoyé : mercredi 30 septembre 2015 10:15 À : Radovan Cerny Cc : Alan Hewat; loba...@inorg348-1.chem.msu.ru; Rietveld_l@ill.fr; l_solov...@yahoo.com Objet : Re: Selective peak broadening - interpretation and handling in FullProf Dear Radovan and Rietvelders, I apologize for such late response. Here is a plot of FWHM vs 1/d. https://www.dropbox.com/s/ndn58ua1317bmhb/quat_Heusler_FWHM_1%3Ad_plot.pdf?dl=0 All-odd line is nicely shifted as Radovan suggested. According to microstructure analysis for CW method, the plot indicates that all peaks have a strain effect and all-odd peaks have stronger size effect than other peaks. But, is it allowed to apply the idea of FWHM vs.1/d plot both qualitatively and quantitatively to TOF data without any consideration? I am afraid that there would be pitfalls one should avoid. At least, I have noticed that I need to be careful about how to get peak width. In the plot above and the one I posted before, FWHMs are obtained by simple gaussian fitting of individual peak to check the broadening behavior qualitatively. If I want do quantitatively reliable microstructure analysis (I am not sure that there is an established method for TOF data yet), I should take into account rising and decay convolutions to get “real” peak width in addition to instrumental resolution. Then, if I converted TOF profiles into 1/d, I will be stuck because I cannot use a conventional analytical form of a convoluted peak shape function. Or just taking integral breadths is enough? I understand TOF is not suitable for microstructure analysis because peak shape is rather complicated than CW. This is also indicated by the fact that all of the explanations about microstructure analysis which I have read are based on CW and none of them mentioned about TOF. It was not a purpose of our measurement, but I just want to try to extract microstructure information from my TOF data. Best regards, Kotaro ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// > 2015/08/10 16:37、Radovan Cerny のメール： > > Dear Kotaro, > > I think that it is a good track to follow. Compared to Mg(BH4)2 you may have > also chemical order of your four elements ABCD on top of the coherent domains > ordering. Both are of course related. > The antiphase domain ordering is visible in line broadening as a size effect > which is constant in the scale 1/d. It means that it is not constant in the > scale d. Have you plotted your powder pattern in the scale 1/d? > > Best regards > > Radovan > > > Radovan Cerny > Laboratoire de Cristallographie, DQMP > Université de Genève > 24, quai Ernest-Ansermet > CH-1211 Geneva 4, Switzerland > Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08 mailto : > radovan.ce...@unige.ch > URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm > > De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De > la part de Kotaro SAITO Envoyé : vendredi 7 août 2015 09:49 À : Alan > Hewat; loba...@inorg348-1.chem.msu.ru; Rietveld_l@ill.fr; > l_solov...@yahoo.com Objet : Re: Selective peak broadening - > interpretation and handling in FullProf > > > Alan and Maxim, > > Thanks for the comment and the article. > I relieved that I know the point. > > > Leonid, > Yes, the instrumental resolution itself increases with d (or TOF). > But it is still strange for me that only all-odd peaks show different > d-dependence from CeO2 and other all-even peaks in terms of slope in the > delta-d/d vs d plot. > > Now, I think a similar situation as high temperature phase of Mg(BH4)2 occurs > in my quaternary Heusler sample. > For all-odd hkl, structure factor is F_hkl=4(f_A-f_C)+/-4i(f_B-f_D). Here, > A-D denote four fcc sublattices in Heusler alloys, or 4a,4c,4b,4d sites in > F-43m. > If there exist ABCD and CDAB type domains, those domain have out-of-phase > scattering for all-odd reflections and same story as Mg(BH4)2 can be applied. > But still I don’t
Re: Selective peak broadening - interpretation and handling in FullProf
Dear Radovan and Rietvelders, I apologize for such late response. Here is a plot of FWHM vs 1/d. https://www.dropbox.com/s/ndn58ua1317bmhb/quat_Heusler_FWHM_1%3Ad_plot.pdf?dl=0 All-odd line is nicely shifted as Radovan suggested. According to microstructure analysis for CW method, the plot indicates that all peaks have a strain effect and all-odd peaks have stronger size effect than other peaks. But, is it allowed to apply the idea of FWHM vs.1/d plot both qualitatively and quantitatively to TOF data without any consideration? I am afraid that there would be pitfalls one should avoid. At least, I have noticed that I need to be careful about how to get peak width. In the plot above and the one I posted before, FWHMs are obtained by simple gaussian fitting of individual peak to check the broadening behavior qualitatively. If I want do quantitatively reliable microstructure analysis (I am not sure that there is an established method for TOF data yet), I should take into account rising and decay convolutions to get “real” peak width in addition to instrumental resolution. Then, if I converted TOF profiles into 1/d, I will be stuck because I cannot use a conventional analytical form of a convoluted peak shape function. Or just taking integral breadths is enough? I understand TOF is not suitable for microstructure analysis because peak shape is rather complicated than CW. This is also indicated by the fact that all of the explanations about microstructure analysis which I have read are based on CW and none of them mentioned about TOF. It was not a purpose of our measurement, but I just want to try to extract microstructure information from my TOF data. Best regards, Kotaro ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// > 2015/08/10 16:37、Radovan Cerny のメール： > > Dear Kotaro, > > I think that it is a good track to follow. Compared to Mg(BH4)2 you may have > also chemical order of your four elements ABCD on top of the coherent domains > ordering. Both are of course related. > The antiphase domain ordering is visible in line broadening as a size effect > which is constant in the scale 1/d. It means that it is not constant in the > scale d. Have you plotted your powder pattern in the scale 1/d? > > Best regards > > Radovan > > > Radovan Cerny > Laboratoire de Cristallographie, DQMP > Université de Genève > 24, quai Ernest-Ansermet > CH-1211 Geneva 4, Switzerland > Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08 > mailto : radovan.ce...@unige.ch > URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm > > De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part > de Kotaro SAITO > Envoyé : vendredi 7 août 2015 09:49 > À : Alan Hewat; loba...@inorg348-1.chem.msu.ru; Rietveld_l@ill.fr; > l_solov...@yahoo.com > Objet : Re: Selective peak broadening - interpretation and handling in > FullProf > > > Alan and Maxim, > > Thanks for the comment and the article. > I relieved that I know the point. > > > Leonid, > Yes, the instrumental resolution itself increases with d (or TOF). > But it is still strange for me that only all-odd peaks show different > d-dependence from CeO2 and other all-even peaks in terms of slope in the > delta-d/d vs d plot. > > Now, I think a similar situation as high temperature phase of Mg(BH4)2 occurs > in my quaternary Heusler sample. > For all-odd hkl, structure factor is F_hkl=4(f_A-f_C)+/-4i(f_B-f_D). Here, > A-D denote four fcc sublattices in Heusler alloys, or 4a,4c,4b,4d sites in > F-43m. > If there exist ABCD and CDAB type domains, those domain have out-of-phase > scattering for all-odd reflections and same story as Mg(BH4)2 can be applied. > But still I don’t understand why peak widths show such strong dependence on d > (or TOF). > > Concerning attachment files. > This time I use Dropbox but I don’t guarantee it as an image archive because > the image might be removed by me a few years later when I clean up my folders. > > ////// > Kotaro SAITO > High Energy Accelerator Research Organization > Institute of Materials Structure Science > 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan > ////// > > > 2015/08/04 19:34、Alan Hewat のメール： > > > > On 4 August 2015 at 11:54, Kotaro SAITO wrote: > > Or do I miss some basic points about diffraction? > > > > I won't try to address your specific material... and I'm being called to > > lunch :-) But for beginn
Fullprof ATZ
Dear Fullprof users, My question regards calculation of molar/weight ratio of phases: I want to calculate molar ratio, so I want to set parameter ATZ simply ATZ = Z (number of formula units), but Fullprof (Version 5.60 - Jan2015) automatically calculate ATZ = Z·Mw (molecular weight), so that the output is weight ratio of phases. Is it possible to switch off this automatic calculation of ATZ and keep ATZ = Z? thank you in advance for your comments Karel Knizek --- Karel Knizek Institute of Physics ASCR Laboratory of Oxide Materials Cukrovarnicka 10 162 00 Prague 6 Czech Republic E-mail: kni...@fzu.cz http://lom.fzu.cz --- -- Upozorneni: Neni-li v teto zprave vyslovne uvedeno jinak, neni tato e-mailova zprava navrhem na uzavreni smlouvy ani prijetim pripadneho navrhu na uzavreni smlouvy a nezaklada predsmluvni odpovednost FZU AV CR, v. v. i. Disclaimer: If not expressly stated otherwise, this e-mail message cannot be considered as a proposal to conclude a contract, neither the acceptance of a proposal to conclude a contract, nor does it create any pre-contractual liability on the part of FZU AV CR, v. v. i. ++ 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-archive.com/rietveld_l@ill.fr/ ++
RE: Selective peak broadening - interpretation and handling in FullProf
Dear Kotaro, I think that it is a good track to follow. Compared to Mg(BH4)2 you may have also chemical order of your four elements ABCD on top of the coherent domains ordering. Both are of course related. The antiphase domain ordering is visible in line broadening as a size effect which is constant in the scale 1/d. It means that it is not constant in the scale d. Have you plotted your powder pattern in the scale 1/d? Best regards Radovan Radovan Cerny Laboratoire de Cristallographie, DQMP Université de Genève 24, quai Ernest-Ansermet CH-1211 Geneva 4, Switzerland Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08 mailto : radovan.ce...@unige.ch URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de Kotaro SAITO Envoyé : vendredi 7 août 2015 09:49 À : Alan Hewat; loba...@inorg348-1.chem.msu.ru; Rietveld_l@ill.fr; l_solov...@yahoo.com Objet : Re: Selective peak broadening - interpretation and handling in FullProf > Alan and Maxim, Thanks for the comment and the article. I relieved that I know the point. > Leonid, Yes, the instrumental resolution itself increases with d (or TOF). But it is still strange for me that only all-odd peaks show different d-dependence from CeO2 and other all-even peaks in terms of slope in the delta-d/d vs d plot. Now, I think a similar situation as high temperature phase of Mg(BH4)2 occurs in my quaternary Heusler sample. For all-odd hkl, structure factor is F_hkl=4(f_A-f_C)+/-4i(f_B-f_D). Here, A-D denote four fcc sublattices in Heusler alloys, or 4a,4c,4b,4d sites in F-43m. If there exist ABCD and CDAB type domains, those domain have out-of-phase scattering for all-odd reflections and same story as Mg(BH4)2 can be applied. But still I don’t understand why peak widths show such strong dependence on d (or TOF). Concerning attachment files. This time I use Dropbox but I don’t guarantee it as an image archive because the image might be removed by me a few years later when I clean up my folders. ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// > 2015/08/04 19:34、Alan Hewat > mailto:alan.he...@neutronoptics.com>> のメール： > > On 4 August 2015 at 11:54, Kotaro SAITO > mailto:kotaro.sa...@kek.jp>> wrote: > Or do I miss some basic points about diffraction? > > I won't try to address your specific material... and I'm being called to > lunch :-) But for beginners who may be lost in these technical papers, I will > attempt the following trivial explanation > > If you have a layered material where two layers A and B are slightly > different you will have super-structure reflections. These will be as sharp > as the main reflections (from the average structure) if the order of the > layers is perfectly regular ABABABAB... > > But if the layers only have short-range order eg ABABBABAAB... then these > superlattice reflections will be broadened, and even completely washed out if > the order between layers is completely random. Otherwise the width delta-d of > the superstructure reflections will give you the short range order length - > the shorter the correlation length the broader the superlattice reflections. > > Obviously delta-d doesn't depend on the d-spacing between layers, only on the > length of their order. So the broadening is constant in d-space as usually > plotted for TOF neutron diffraction. > > For angular dispersion eg with a constant x-ray or neutron wavelength, > Bragg's law 2d.sin(theta)=lambda comes in. If you differentiate Bragg's law > you will find a simple relation between delta-d and delta-2theta, the line > broadening for angular dispersion measurements. > > Alan. > (Everything should be as simple as possible... but no simpler.) > BTW, thanks for using dropbox instead of an attachment. That's the way to > go... > -- > __ >Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE > mailto:alan.he...@neutronoptics.com>> > +33.476.98.41.68 > http://www.NeutronOptics.com/hewat > __ > ++ > Please do NOT attach files to the whole list > mailto:alan.he...@neutronoptics.com>> > Send commands to mailto: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
Re: Selective peak broadening - interpretation and handling in FullProf
> Alan and Maxim, Thanks for the comment and the article. I relieved that I know the point. > Leonid, Yes, the instrumental resolution itself increases with d (or TOF). But it is still strange for me that only all-odd peaks show different d-dependence from CeO2 and other all-even peaks in terms of slope in the delta-d/d vs d plot. Now, I think a similar situation as high temperature phase of Mg(BH4)2 occurs in my quaternary Heusler sample. For all-odd hkl, structure factor is F_hkl=4(f_A-f_C)+/-4i(f_B-f_D). Here, A-D denote four fcc sublattices in Heusler alloys, or 4a,4c,4b,4d sites in F-43m. If there exist ABCD and CDAB type domains, those domain have out-of-phase scattering for all-odd reflections and same story as Mg(BH4)2 can be applied. But still I don’t understand why peak widths show such strong dependence on d (or TOF). Concerning attachment files. This time I use Dropbox but I don’t guarantee it as an image archive because the image might be removed by me a few years later when I clean up my folders. ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// > 2015/08/04 19:34、Alan Hewat のメール： > > On 4 August 2015 at 11:54, Kotaro SAITO wrote: > Or do I miss some basic points about diffraction? > > I won't try to address your specific material... and I'm being called to > lunch :-) But for beginners who may be lost in these technical papers, I will > attempt the following trivial explanation > > If you have a layered material where two layers A and B are slightly > different you will have super-structure reflections. These will be as sharp > as the main reflections (from the average structure) if the order of the > layers is perfectly regular ABABABAB... > > But if the layers only have short-range order eg ABABBABAAB... then these > superlattice reflections will be broadened, and even completely washed out if > the order between layers is completely random. Otherwise the width delta-d of > the superstructure reflections will give you the short range order length - > the shorter the correlation length the broader the superlattice reflections. > > Obviously delta-d doesn't depend on the d-spacing between layers, only on the > length of their order. So the broadening is constant in d-space as usually > plotted for TOF neutron diffraction. > > For angular dispersion eg with a constant x-ray or neutron wavelength, > Bragg's law 2d.sin(theta)=lambda comes in. If you differentiate Bragg's law > you will find a simple relation between delta-d and delta-2theta, the line > broadening for angular dispersion measurements. > > Alan. > (Everything should be as simple as possible... but no simpler.) > BTW, thanks for using dropbox instead of an attachment. That's the way to > go... > -- > __ >Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE > +33.476.98.41.68 > http://www.NeutronOptics.com/hewat > __ > ++ > 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-archive.com/rietveld_l@ill.fr/ > ++ > ++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: Selective peak broadening - interpretation and handling in FullProf
Dear Kotaro, The microstructure-related peak broadening always increase with 2Theta (and decrease with d). In your case, I suspect, the increase of FWHM with d might be due to an instrumental contribution, as the general trend looks similar to that of the CeO2 standard. Best regards, Leonid *** Leonid A. Solovyov Institute of Chemistry and Chemical Technology 660036, Akademgorodok 50/24, Krasnoyarsk, Russia http://sites.google.com/site/solovyovleonid *** - Original Message - From: Kotaro SAITO To: Radovan Cerny ; l_solov...@yahoo.com Cc: "Rietveld_l@ill.fr" Sent: Tuesday, August 4, 2015 4:54 PM Subject: Re: Selective peak broadening - interpretation and handling in FullProf Dear Radovan and Leonid, Thanks for your comments. Both papers are very interesting and seem to contain good hints for my case. Now I am confusing when I compare peak width vs. 2th in constant wave profiles and peak width vs. d in TOF. When I plot FWHM/d vs. d, FWHM/d of all-odd peaks increases with increasing d. (Note these FWHM are obtained with multiple peak fitting with simple Gaussian.) In other words, peak broadening is large for small hkl peaks. Here is the plot. (not an attachment file!) https://www.dropbox.com/s/uzm0fv3q8ljoq5o/Layout0.pdf?dl=0 On the other hand, for example Fig.3 in Leonid’s paper (http://dx.doi.org/10.1107/S00218898114X), peak broadening is larger for large 2th, which means large hkl peaks. If the peak broadening in my TOF data has a similar origin as two papers which Radovan and Leonid showed, is it acceptable to have such different hkl dependence between TOF and 2th data? Or do I miss some basic points about diffraction? Best regards, Kotaro ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// ++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: Selective peak broadening - interpretation and handling in FullProf
On 4 August 2015 at 11:54, Kotaro SAITO wrote: > Or do I miss some basic points about diffraction? I won't try to address your specific material... and I'm being called to lunch :-) But for beginners who may be lost in these technical papers, I will attempt the following trivial explanation If you have a layered material where two layers A and B are slightly different you will have super-structure reflections. These will be as sharp as the main reflections (from the average structure) if the order of the layers is perfectly regular ABABABAB... But if the layers only have short-range order eg ABABBABAAB... then these superlattice reflections will be broadened, and even completely washed out if the order between layers is completely random. Otherwise the width delta-d of the superstructure reflections will give you the short range order length - the shorter the correlation length the broader the superlattice reflections. Obviously delta-d doesn't depend on the d-spacing between layers, only on the length of their order. So the broadening is constant in d-space as usually plotted for TOF neutron diffraction. For angular dispersion eg with a constant x-ray or neutron wavelength, Bragg's law 2d.sin(theta)=lambda comes in. If you differentiate Bragg's law you will find a simple relation between delta-d and delta-2theta, the line broadening for angular dispersion measurements. Alan. (Everything should be as simple as possible... but no simpler.) BTW, thanks for using dropbox instead of an attachment. That's the way to go... -- __ * Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE * +33.476.98.41.68 http://www.NeutronOptics.com/hewat __ ++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: Selective peak broadening - interpretation and handling in FullProf
Dear Radovan and Leonid, Thanks for your comments. Both papers are very interesting and seem to contain good hints for my case. Now I am confusing when I compare peak width vs. 2th in constant wave profiles and peak width vs. d in TOF. When I plot FWHM/d vs. d, FWHM/d of all-odd peaks increases with increasing d. (Note these FWHM are obtained with multiple peak fitting with simple Gaussian.) In other words, peak broadening is large for small hkl peaks. Here is the plot. (not an attachment file!) https://www.dropbox.com/s/uzm0fv3q8ljoq5o/Layout0.pdf?dl=0 On the other hand, for example Fig.3 in Leonid’s paper (http://dx.doi.org/10.1107/S00218898114X), peak broadening is larger for large 2th, which means large hkl peaks. If the peak broadening in my TOF data has a similar origin as two papers which Radovan and Leonid showed, is it acceptable to have such different hkl dependence between TOF and 2th data? Or do I miss some basic points about diffraction? Best regards, Kotaro ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// > 2015/07/31 17:13、Radovan Cerny のメール： > > Dear Kotaro, > > The same rule of line broadening was observed in beta phase of Mg(BH4)2, and > was explained as ordering of twin domains, in other words microtwinning which > creates a superstructure to the even,even,even subcell. If the twinning > probability is not 100%, then the odd,odd,odd reflections broaden till they > disappear. > You may find an inspiration in > > Acta Cryst. (2007). B63, 561-568[ doi:10.1107/S0108768107022665 ] > > Structure of unsolvated magnesium borohydride Mg(BH4)2 > > J.-H. Her, P. W. Stephens, Y. Gao, G. L. Soloveichik, J. Rijssenbeek, M. > Andrus and J.-C. Zhao > > > > In Fullprof there are few models of line broadening, but I do not know > whether any of them can be used for your case. In Topas you may create any > model of line broadening using the macro language. > > Hope it helps > > Radovan > > > Radovan Cerny > Laboratoire de Cristallographie, DQMP > Université de Genève > 24, quai Ernest-Ansermet > CH-1211 Geneva 4, Switzerland > Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08 > mailto : radovan.ce...@unige.ch > URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm > > De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part > de Kotaro SAITO > Envoyé : vendredi 31 juillet 2015 09:15 > À : Rietveld_l@ill.fr > Objet : Selective peak broadening - interpretation and handling in FullProf > > Dear Rietvelders, > > There is two things I would like to ask. > > 1. Physical interpretation of selective peak broadening > I have a difficulty in interpreting selective peak broadening in my TOF data > of quaternary Heusler alloy. > All peaks for all-odd hkl reflections show significant broadening (about 25% > increase from the instrumental resolution for small d range and 100% increase > for large d range). > Other peaks for all-even hkl stay in the instrumental resolution for whole d > range. > If hkl reflections for one specific direction show broadening, it might be > easier to interpret. > But this time, it is not the case. (eg. 111 reflection shows significant > broadening but 222 does not.) > If I write the sample's chemical formula as ABCD, 4 sites in the Heusler > alloy along [111] direction seems to be (A,B)-(C,D)-(C,D)-(A,B) with > different site mixing ratio according to brief analysis. > One thing I have noticed is that each lattice plane for all-odd hkl consists > of one sublattice. > For the case of 111 reflection, which is the easiest case, first plane at the > origin consists only (A,B). Second plane consists only (C,D), and so on. > This holds for other all-odd hkl reflections > Does anyone know good literatures to get some hints for this? > I have checked “Defect and Microstructure Analysis by Diffraction” by Snyder, > Fiala, and Bunge, but I couldn’t find descriptions about selective peak > broadening. > > 2. Handling selective peak broadening in FullProf > The manual says “there is a number of size models built into FullProf > corresponding to particular sets of reflections that are affected from > broadening.” > But I only find Size-Model=14 and -2 (to -9) in the manual for that purpose. > Are there any models other than these? > And, does anyone know what Size-Model=14 is? > The manual only shows a result using Size-Model=14 (Figure 2) without any > explanations. > I have already tried Size-Model=-2
Re: Selective peak broadening - interpretation and handling in FullProf
Dear Kotaro, The broadening you describe seems to be due to a non-uniform distribution of site occupancies in the crystal lattice. A general model for such defect-related broadening is described here: http://dx.doi.org/10.1107/S00218898114X The model is included into the DDM program (but it doesn't handle TOF data, unfortunately). Hope this helps, Leonid *** Leonid A. Solovyov Institute of Chemistry and Chemical Technology 660036, Akademgorodok 50/24, Krasnoyarsk, Russia http://sites.google.com/site/solovyovleonid *** - Original Message - From: Kotaro SAITO To: Rietveld_l@ill.fr Cc: Sent: Friday, July 31, 2015 2:14 PM Subject: Selective peak broadening - interpretation and handling in FullProf Dear Rietvelders, There is two things I would like to ask. 1. Physical interpretation of selective peak broadening I have a difficulty in interpreting selective peak broadening in my TOF data of quaternary Heusler alloy. All peaks for all-odd hkl reflections show significant broadening (about 25% increase from the instrumental resolution for small d range and 100% increase for large d range). Other peaks for all-even hkl stay in the instrumental resolution for whole d range. If hkl reflections for one specific direction show broadening, it might be easier to interpret. But this time, it is not the case. (eg. 111 reflection shows significant broadening but 222 does not.) If I write the sample's chemical formula as ABCD, 4 sites in the Heusler alloy along [111] direction seems to be (A,B)-(C,D)-(C,D)-(A,B) with different site mixing ratio according to brief analysis. One thing I have noticed is that each lattice plane for all-odd hkl consists of one sublattice. For the case of 111 reflection, which is the easiest case, first plane at the origin consists only (A,B). Second plane consists only (C,D), and so on. This holds for other all-odd hkl reflections Does anyone know good literatures to get some hints for this? I have checked “Defect and Microstructure Analysis by Diffraction” by Snyder, Fiala, and Bunge, but I couldn’t find descriptions about selective peak broadening. 2. Handling selective peak broadening in FullProf The manual says “there is a number of size models built into FullProf corresponding to particular sets of reflections that are affected from broadening.” But I only find Size-Model=14 and -2 (to -9) in the manual for that purpose. Are there any models other than these? And, does anyone know what Size-Model=14 is? The manual only shows a result using Size-Model=14 (Figure 2) without any explanations. I have already tried Size-Model=-2 and it works well but not sufficient for 111 peak which shows the largest broadening. (and it does not gives me any physical interpretation, of course.) Best, Kotaro ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// ++ 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-archive.com/rietveld_l@ill.fr/ ++
RE: Selective peak broadening - interpretation and handling in FullProf
Dear Kotaro, The same rule of line broadening was observed in beta phase of Mg(BH4)2, and was explained as ordering of twin domains, in other words microtwinning which creates a superstructure to the even,even,even subcell. If the twinning probability is not 100%, then the odd,odd,odd reflections broaden till they disappear. You may find an inspiration in Acta Cryst. (2007). B63, 561-568[ doi:10.1107/S0108768107022665<http://dx.doi.org/10.1107/S0108768107022665> ] Structure of unsolvated magnesium borohydride Mg(BH4)2 J.-H. Her<http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Her,%20J.-H.>, P. W. Stephens<http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Stephens,%20P.W.>, Y. Gao<http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Gao,%20Y.>, G. L. Soloveichik<http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Soloveichik,%20G.L.>, J. Rijssenbeek<http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Rijssenbeek,%20J.>, M. Andrus<http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Andrus,%20M.> and J.-C. Zhao<http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Zhao,%20J.-C.> In Fullprof there are few models of line broadening, but I do not know whether any of them can be used for your case. In Topas you may create any model of line broadening using the macro language. Hope it helps Radovan Radovan Cerny Laboratoire de Cristallographie, DQMP Université de Genève 24, quai Ernest-Ansermet CH-1211 Geneva 4, Switzerland Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08 mailto : radovan.ce...@unige.ch URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de Kotaro SAITO Envoyé : vendredi 31 juillet 2015 09:15 À : Rietveld_l@ill.fr Objet : Selective peak broadening - interpretation and handling in FullProf Dear Rietvelders, There is two things I would like to ask. 1. Physical interpretation of selective peak broadening I have a difficulty in interpreting selective peak broadening in my TOF data of quaternary Heusler alloy. All peaks for all-odd hkl reflections show significant broadening (about 25% increase from the instrumental resolution for small d range and 100% increase for large d range). Other peaks for all-even hkl stay in the instrumental resolution for whole d range. If hkl reflections for one specific direction show broadening, it might be easier to interpret. But this time, it is not the case. (eg. 111 reflection shows significant broadening but 222 does not.) If I write the sample's chemical formula as ABCD, 4 sites in the Heusler alloy along [111] direction seems to be (A,B)-(C,D)-(C,D)-(A,B) with different site mixing ratio according to brief analysis. One thing I have noticed is that each lattice plane for all-odd hkl consists of one sublattice. For the case of 111 reflection, which is the easiest case, first plane at the origin consists only (A,B). Second plane consists only (C,D), and so on. This holds for other all-odd hkl reflections Does anyone know good literatures to get some hints for this? I have checked “Defect and Microstructure Analysis by Diffraction” by Snyder, Fiala, and Bunge, but I couldn’t find descriptions about selective peak broadening. 2. Handling selective peak broadening in FullProf The manual says “there is a number of size models built into FullProf corresponding to particular sets of reflections that are affected from broadening.” But I only find Size-Model=14 and -2 (to -9) in the manual for that purpose. Are there any models other than these? And, does anyone know what Size-Model=14 is? The manual only shows a result using Size-Model=14 (Figure 2) without any explanations. I have already tried Size-Model=-2 and it works well but not sufficient for 111 peak which shows the largest broadening. (and it does not gives me any physical interpretation, of course.) Best, Kotaro ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// ++ Please do NOT attach files to the whole list mailto:alan.he...@neutronoptics.com>> Send commands to mailto: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 Send commands to 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/ ++
Selective peak broadening - interpretation and handling in FullProf
Dear Rietvelders, There is two things I would like to ask. 1. Physical interpretation of selective peak broadening I have a difficulty in interpreting selective peak broadening in my TOF data of quaternary Heusler alloy. All peaks for all-odd hkl reflections show significant broadening (about 25% increase from the instrumental resolution for small d range and 100% increase for large d range). Other peaks for all-even hkl stay in the instrumental resolution for whole d range. If hkl reflections for one specific direction show broadening, it might be easier to interpret. But this time, it is not the case. (eg. 111 reflection shows significant broadening but 222 does not.) If I write the sample's chemical formula as ABCD, 4 sites in the Heusler alloy along [111] direction seems to be (A,B)-(C,D)-(C,D)-(A,B) with different site mixing ratio according to brief analysis. One thing I have noticed is that each lattice plane for all-odd hkl consists of one sublattice. For the case of 111 reflection, which is the easiest case, first plane at the origin consists only (A,B). Second plane consists only (C,D), and so on. This holds for other all-odd hkl reflections Does anyone know good literatures to get some hints for this? I have checked “Defect and Microstructure Analysis by Diffraction” by Snyder, Fiala, and Bunge, but I couldn’t find descriptions about selective peak broadening. 2. Handling selective peak broadening in FullProf The manual says “there is a number of size models built into FullProf corresponding to particular sets of reflections that are affected from broadening.” But I only find Size-Model=14 and -2 (to -9) in the manual for that purpose. Are there any models other than these? And, does anyone know what Size-Model=14 is? The manual only shows a result using Size-Model=14 (Figure 2) without any explanations. I have already tried Size-Model=-2 and it works well but not sufficient for 111 peak which shows the largest broadening. (and it does not gives me any physical interpretation, of course.) Best, Kotaro ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// ++ 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-archive.com/rietveld_l@ill.fr/ ++
Problem with plotting distance using sequential mode in Fullprof
Hello everyone, My name is Xueying Hai and I'm currently doing my PhD at Institut Néel in Grenoble. I recently used the sequential mode in Fullprof to help refining neutron diffraction data. Overall it works very well, however, I have had huge problems when I ask Fullprof to read the ".dis" file from the sequence to get access to all the interatomic distances. I see that the program has successfully generated a file type ".dis" with all the distances of all the files in the sequence, but it will not read by the program WinPlotr using the function "SEQ dist" and provide me a file that I can later analyze using excel or origin. Either I get an infinite responding time where WinPlotr simply does not respond. Or I get an Fortran error message sometimes: "Invalid decimal character_was detected (unit=internal). (the relative position causing an error in a record=0) _e ?" Could it be some code I put in the first couple of lines that leads to this error? I have tried on both the latest version (feb.2015 and the version before) Has anybody else had similar issues? Below is my pcr file if any of you might be able to take a look at and help me out. I really appreciate your help! Sincerely, Xueying Xueying Hai Doctorate Student MCMF Department Univ. Grenoble Alpes, Institut Néel 38042 Grenoble, France CNRS Tel. : +33 (0)4 76 88 74 23 Bureau : F-422 --- PCR file begins COMM ! Files => DAT-file: , PCR-file: !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 1 7 1 8 8 0 1 1 1 0 1 0 0 0 0 0 0 0 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 1 1 0 4 0 0 -3 10 -1 1 0 4 0 1 ! ! Lambda1 Lambda2RatioBkposWdtCthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 1.289450 1.289450 0.0 20.000 12. 0. 0. 60.000. 0. ! !NCY Eps R_at R_an R_pr R_gl Thmin Step ThmaxPSD Sent0 30 0.01 1.00 1.00 1.00 1.00 0.7700 0.100078 128.6700 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 9.0837 151.5678 0.00 15.3868 137.3143 0.00 26.6747 166.5108 0.00 44.5115 191.5903 0.00 76.8964 233.2223 0.00 84.9141 265.1743 0.00 94.5202 274.1155 0.00 111.2581 344.5107 0.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.009.00 77.43 81.97 30.51 37.72 51.44 54.23 62.46 67.80 88.98 93.00 99.78 103.89 111.56 129.00 ! ! 6!Number of refined parameters ! ! ZeroCodeSyCosCode SySinCode Lambda Code MORE ->Patt# 1 -0.141980.0 0.00.0 0.00.0 1.2894500.00 0 !--- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 0.00 !--- LaFe11.44Si1.56C0.2Hx ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZNvk Npr More 6 0 0 0.0 0.0 1.0 0 0 0 0 0 6623.660 0 7 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMuaRMubRMuc Jtyp Nsp_Ref Ph_Shift N_Domains 0 3 0 0 0 0 1. 0. 0. 0.1 0 0 0 ! ! Max_dst(dist) (angles) Bond-Valence Calc. 3.5000 0. F m -3 c <--Space group symbol !Atom Typ XYZ Biso Occ In Fin N_t Spc /Codes La La 0.25000 0.25000 0.25000 1.0 0.04167 0 0 00 0.00 0.00 0.00 0.00 0.00 Fe Fe 0.0 0.0 0.0 1.0 0.04167 0 0 00 0.00 0.00 0.00 0.00 0.00 Fe Fe 0.0 0.17927 0.11472 1.0 0.43500 0 0 00 0.0021.0031.00 0.00 0.00 Si Si 0.0 0.17927 0.11472 1.0 0.06500 0 0 00 0.0021.0031.00 0.00 0.00 C C 0.0 0.25000 0.25000 1.0 0.00830 0 0 00 0.00 0.00 0.00 0.00 0.00 D D 0.0 0.25000 0.25000 1.0 0.02339 0 0 00 0.00 0.00 0.00 0.00 61.00 !---> Profile Parameters for Pattern # 1 ! ScaleShape1 Bov Str1 Str2 Str3 Strain-Model 0.51231E-02 0.0 -0.85384 0.0 0.0 0.0 0 11.0 0.00051.000 0.000
Re: Quantitative phase analysis on FullProf
Thank you all for kind replies. Following the advices, I ran FullProf putting ATZ=0 for both phases and I got the consistent weight fractions with my calculation using Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i. Actually I found a description about ATZ=0 in fp2k.inf after getting replies. I am sorry for forgetting to do this before ask. I still can not get the idea of ATZ even after Carlos’s explanation "Atz is the mass of the unit cell in atomic units." What does “f”’ in the manual actually mean? and why is “f" squared in the definition of ATZ? I don’t understand what "their true value” is. > Carlos I always use Ns/Ng for occupancies because I was taught to do so. I thought everyone uses normalized occupancies but it seems I was wrong judging from your advice. > Patrick Thanks for the caution. That may relate to my case because one of the two phases contains substituted atoms. I found a description below in July 4th 2011 update of fp2k.inf. > - In the new version of FullProf the calculation of ATZ takes into account > the first and second > atom of the list. In a compound with all sites partially occupied, it is > supposed that the two > first atoms are in the same site and occupy fully the site. In this case > the value of ATZ is > correctly calculated. For my case, there are nine sites and two of those are occupied by two kinds of atoms (Nat=11). And I want to refine their occupancies to know the site preference. The two sites are placed in the head of the atom list like below. !Atom … Occ A1 … 0.22000 B1 … 0.03000 A2 … 0.22000 B2 … 0.03000 C … D … Occupancies for site 1 and site 2 are set to maintain the normalized occupancy 0.25 using codewords. I think this does not violate your caution and the description in fp2k.inf. Maybe I should not ask why (only?) the first atom needs to be fully occupied… ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// > > > From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf > Of Kotaro SAITO > Sent: den 24 februari 2015 11:53 > To: Rietveld_l@ill.fr > Subject: Quantitative phase analysis on FullProf > > Dear Rietvelders, > > Does anyone know how FullProf calculates weight fractions “Fract(%)” in a > .sum file? or Is there any known bugs for calculating ATZ? > > According to the manual, it seems that ATZ is used for calculating the > values... but no further information is written in the manual. > I am also wondering, in my case, why different phases have the exact same > value for ATZ. It should be different for different materials from the > definition in the manual. > Here are the related descriptions in my .out file. > Phase 1 > => The given value of ATZ is688.48 the program has > calculated:4345.96 > Phase 2 > => The given value of ATZ is688.48 the program has > calculated: 576.91 > I confirmed that 4345.96 and 576.91 seem to be Z*Mw > > I calculated the weight fractions using the values in the sum file and a > equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i (R. J. Hill and C. J. Howard, J Appl. > Cryst., 20, 467-474), and ended up in getting quite different fractions from > those in the .sum file. I got 97.3% and 2.7% with my calculation and the > values in the .sum file are like this. > Phase 1 > => Bragg R-factor: 2.74 Vol: 941.374( 0.009) Fract(%): > 82.46( 0.85) > => Rf-factor= 1.81 ATZ: 688.475 Brindley: > 1. > Phase 2 > => Bragg R-factor: 7.65 Vol: 137.093( 0.079) Fract(%): > 17.54( 0.97) > => Rf-factor= 5.35 ATZ: 688.475 Brindley: > 1. > > > When I ran an example pcr for quantitative phase analysis in Examples > (si3n4r.pcr), I got ATZ and weight fractions below > Si3N4 alpha > => The given value of ATZ is560.00 the program has calculated: > 561.14 > Si3N4 beta > => The given value of ATZ is280.00 the program has calculated: > 280.57 > > => Phase: 1 Si3 N4 alpha > => Bragg R-factor: 0.969 Vol: 292.623( 0.016) Fract(%): 92.88( > 0.44) > => Rf-factor= 0.600 ATZ: 560.000 Brindley: 1. > > => Phase: 2 Si3 N4 beta > => Bragg R-factor: 2.26 Vol: 145.711( 0.027) Fract(%):7.12( > 0.09) > => Rf-factor= 1.09 ATZ: 280.000 Brindley: 1. > > and the these fractions are consistent with those derived from the equation > Wp=S_p(ZMV)_p/
Re: Quantitative phase analysis on FullProf
Dear Dr. Sato, Please try an old version of Fullprof. The latest version of Fullprof is give a wrong ATZ value. I suffered with same problem in the FullProf_Suite_OCT-2014 version and then I used FullProf_Suite_September2012 version. The FullProf_Suite_September2012 version is give an accurate value of ATZ for different phases. - with warm regards: - Aga Shahee *CSIR-Senior Research Fellow* *Low temperature high magnetic field x-ray diffraction and **Low temperature transmission electron microscopy **Lab.* *UGC-DAE Consortium for Scientific Research, Indore-452001 (M.P), India.* *e mail ID: a...@csr.res.in . * *web.page:http://www.researchgate.net/profile/Syed_Shahee/ <http://www.researchgate.net/profile/Syed_Shahee/>, * *Mobile No:- 08878096725.* On Tue, Feb 24, 2015 at 4:22 PM, Kotaro SAITO wrote: > Dear Rietvelders, > > Does anyone know how FullProf calculates weight fractions “Fract(%)” in a > .sum file? or Is there any known bugs for calculating ATZ? > > According to the manual, it seems that ATZ is used for calculating the > values... but no further information is written in the manual. > I am also wondering, in my case, why different phases have the exact same > value for ATZ. It should be different for different materials from the > definition in the manual. > Here are the related descriptions in my .out file. > Phase 1 > => The given value of ATZ is688.48 the program has > calculated:4345.96 > Phase 2 > => The given value of ATZ is688.48 the program has > calculated: 576.91 > I confirmed that 4345.96 and 576.91 seem to be Z*Mw > > I calculated the weight fractions using the values in the sum file and a > equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i (R. J. Hill and C. J. Howard, J Appl. > Cryst., 20, 467-474), and ended up in getting quite different fractions > from those in the .sum file. I got 97.3% and 2.7% with my calculation and > the values in the .sum file are like this. > Phase 1 > => Bragg R-factor: 2.74 Vol: 941.374( 0.009) Fract(%): > 82.46( 0.85) > => Rf-factor= 1.81 ATZ: 688.475 Brindley: > 1. > Phase 2 > => Bragg R-factor: 7.65 Vol: 137.093( 0.079) Fract(%): > 17.54( 0.97) > => Rf-factor= 5.35 ATZ: 688.475 Brindley: > 1. > > > When I ran an example pcr for quantitative phase analysis in Examples > (si3n4r.pcr), I got ATZ and weight fractions below > Si3N4 alpha > => The given value of ATZ is560.00 the program has calculated: > 561.14 > Si3N4 beta > => The given value of ATZ is280.00 the program has calculated: > 280.57 > > => Phase: 1 Si3 N4 alpha > => Bragg R-factor: 0.969 Vol: 292.623( 0.016) Fract(%): 92.88( > 0.44) > => Rf-factor= 0.600 ATZ: 560.000 Brindley: 1. > > => Phase: 2 Si3 N4 beta > => Bragg R-factor: 2.26 Vol: 145.711( 0.027) Fract(%):7.12( > 0.09) > => Rf-factor= 1.09 ATZ: 280.000 Brindley: 1. > > and the these fractions are consistent with those derived from the > equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i. > > I would like to know which weight fractions I should trust for my case… > > Best regards, > > Kotaro > > ////// > Kotaro SAITO > High Energy Accelerator Research Organization > Institute of Materials Structure Science > 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan > ////// > > > ++ > 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-archive.com/rietveld_l@ill.fr/ > ++ > > > ++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: Quantitative phase analysis on FullProf
You should make a first refinement with ATZ=0 for both phases, and let the value that the software has calculated. Be carefull, the first atom site must be fully occupied. Patrick De : Kotaro SAITO À : Rietveld_l@ill.fr Envoyé le : Mardi 24 février 2015 11h52 Objet : Quantitative phase analysis on FullProf Dear Rietvelders, Does anyone know how FullProf calculates weight fractions “Fract(%)” in a .sum file? or Is there any known bugs for calculating ATZ? According to the manual, it seems that ATZ is used for calculating the values... but no further information is written in the manual. I am also wondering, in my case, why different phases have the exact same value for ATZ. It should be different for different materials from the definition in the manual. Here are the related descriptions in my .out file. Phase 1 => The given value of ATZ is 688.48 the program has calculated: 4345.96 Phase 2 => The given value of ATZ is 688.48 the program has calculated: 576.91 I confirmed that 4345.96 and 576.91 seem to be Z*Mw I calculated the weight fractions using the values in the sum file and a equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i (R. J. Hill and C. J. Howard, J Appl. Cryst., 20, 467-474), and ended up in getting quite different fractions from those in the .sum file. I got 97.3% and 2.7% with my calculation and the values in the .sum file are like this. Phase 1 => Bragg R-factor: 2.74 Vol: 941.374( 0.009) Fract(%): 82.46( 0.85) => Rf-factor= 1.81 ATZ: 688.475 Brindley: 1. Phase 2 => Bragg R-factor: 7.65 Vol: 137.093( 0.079) Fract(%): 17.54( 0.97) => Rf-factor= 5.35 ATZ: 688.475 Brindley: 1. When I ran an example pcr for quantitative phase analysis in Examples (si3n4r.pcr), I got ATZ and weight fractions below Si3N4 alpha => The given value of ATZ is 560.00 the program has calculated: 561.14 Si3N4 beta => The given value of ATZ is 280.00 the program has calculated: 280.57 => Phase: 1 Si3 N4 alpha => Bragg R-factor: 0.969 Vol: 292.623( 0.016) Fract(%): 92.88( 0.44) => Rf-factor= 0.600 ATZ: 560.000 Brindley: 1. => Phase: 2 Si3 N4 beta => Bragg R-factor: 2.26 Vol: 145.711( 0.027) Fract(%): 7.12( 0.09) => Rf-factor= 1.09 ATZ: 280.000 Brindley: 1. and the these fractions are consistent with those derived from the equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i. I would like to know which weight fractions I should trust for my case… Best regards, Kotaro ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// ++ 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-archive.com/rietveld_l@ill.fr/ ++ ++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: Quantitative phase analysis on FullProf
Dear Dr. Sato, You can try to run Fullprof putting ATZ = 0.00 for the fases in control file (*.pcr ). Then the program will automatically calculate the Atz values. Atz is the mass of the unit cell in atomic units. Ex: !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZNvk Npr More 2 0 0 1.0 1.0 1.0 0 0 0 0 00.00 0 7 0 Ensure that you give the atom´s occupancies (if full) according (or proportional to): occ =Ns/Ng, where: Ns= site multiplicity of the Wyckoff position of the atom; Ng =multiplicity of a general position of the space group. Fullprof assumes that the first atom of the list is fully occupied to autom. calculate ATZ values. Best Regards, Carlos Andre. Nucleo de Catalise Programa de Engenharia Quimica Universidade Federal do Rio de Janeiro 2015-02-24 7:52 GMT-03:00 Kotaro SAITO : > Dear Rietvelders, > > Does anyone know how FullProf calculates weight fractions “Fract(%)” in a > .sum file? or Is there any known bugs for calculating ATZ? > > According to the manual, it seems that ATZ is used for calculating the > values... but no further information is written in the manual. > I am also wondering, in my case, why different phases have the exact same > value for ATZ. It should be different for different materials from the > definition in the manual. > Here are the related descriptions in my .out file. > Phase 1 > => The given value of ATZ is688.48 the program has > calculated:4345.96 > Phase 2 > => The given value of ATZ is688.48 the program has > calculated: 576.91 > I confirmed that 4345.96 and 576.91 seem to be Z*Mw > > I calculated the weight fractions using the values in the sum file and a > equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i (R. J. Hill and C. J. Howard, J Appl. > Cryst., 20, 467-474), and ended up in getting quite different fractions > from those in the .sum file. I got 97.3% and 2.7% with my calculation and > the values in the .sum file are like this. > Phase 1 > => Bragg R-factor: 2.74 Vol: 941.374( 0.009) Fract(%): > 82.46( 0.85) > => Rf-factor= 1.81 ATZ: 688.475 Brindley: > 1. > Phase 2 > => Bragg R-factor: 7.65 Vol: 137.093( 0.079) Fract(%): > 17.54( 0.97) > => Rf-factor= 5.35 ATZ: 688.475 Brindley: > 1. > > > When I ran an example pcr for quantitative phase analysis in Examples > (si3n4r.pcr), I got ATZ and weight fractions below > Si3N4 alpha > => The given value of ATZ is560.00 the program has calculated: > 561.14 > Si3N4 beta > => The given value of ATZ is280.00 the program has calculated: > 280.57 > > => Phase: 1 Si3 N4 alpha > => Bragg R-factor: 0.969 Vol: 292.623( 0.016) Fract(%): 92.88( > 0.44) > => Rf-factor= 0.600 ATZ: 560.000 Brindley: 1. > > => Phase: 2 Si3 N4 beta > => Bragg R-factor: 2.26 Vol: 145.711( 0.027) Fract(%):7.12( > 0.09) > => Rf-factor= 1.09 ATZ: 280.000 Brindley: 1. > > and the these fractions are consistent with those derived from the > equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i. > > I would like to know which weight fractions I should trust for my case… > > Best regards, > > Kotaro > > ////// > Kotaro SAITO > High Energy Accelerator Research Organization > Institute of Materials Structure Science > 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan > ////// > > > ++ > 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-archive.com/rietveld_l@ill.fr/ > ++ > > > ++ 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-archive.com/rietveld_l@ill.fr/ ++
RE: Quantitative phase analysis on FullProf
Hi Kotaro ATZ is the Z*Mw*f that you were calculating. You can find it described in the FullProf manual .pdf file around page 91 (or search for “ATZ”), and it is given for each phase in the line : !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZNvk Npr More You can calculate it yourself, but the program also calculates a value for you for each phase, so if you are unsure and want to check, you can just take that value. Especially if you refine occupancies, the programs’ value can change from what you have entered. It will however take the values you enter, not the ones it calculates (unless there is a way to get it to accept the calculated values?) Sometimes I also find it useful to use the ATZ calculated for the framework of a structure, and not for example the ATZ including loosely bound water and exchanged cations. But that’s another story. I hope I understood the question and that this helps a bit. ☺ Regards, Arto From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf Of Kotaro SAITO Sent: den 24 februari 2015 11:53 To: Rietveld_l@ill.fr Subject: Quantitative phase analysis on FullProf Dear Rietvelders, Does anyone know how FullProf calculates weight fractions “Fract(%)” in a .sum file? or Is there any known bugs for calculating ATZ? According to the manual, it seems that ATZ is used for calculating the values... but no further information is written in the manual. I am also wondering, in my case, why different phases have the exact same value for ATZ. It should be different for different materials from the definition in the manual. Here are the related descriptions in my .out file. Phase 1 => The given value of ATZ is688.48 the program has calculated: 4345.96 Phase 2 => The given value of ATZ is688.48 the program has calculated: 576.91 I confirmed that 4345.96 and 576.91 seem to be Z*Mw I calculated the weight fractions using the values in the sum file and a equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i (R. J. Hill and C. J. Howard, J Appl. Cryst., 20, 467-474), and ended up in getting quite different fractions from those in the .sum file. I got 97.3% and 2.7% with my calculation and the values in the .sum file are like this. Phase 1 => Bragg R-factor: 2.74 Vol: 941.374( 0.009) Fract(%): 82.46( 0.85) => Rf-factor= 1.81 ATZ: 688.475 Brindley: 1. Phase 2 => Bragg R-factor: 7.65 Vol: 137.093( 0.079) Fract(%): 17.54( 0.97) => Rf-factor= 5.35 ATZ: 688.475 Brindley: 1. When I ran an example pcr for quantitative phase analysis in Examples (si3n4r.pcr), I got ATZ and weight fractions below Si3N4 alpha => The given value of ATZ is560.00 the program has calculated: 561.14 Si3N4 beta => The given value of ATZ is280.00 the program has calculated: 280.57 => Phase: 1 Si3 N4 alpha => Bragg R-factor: 0.969 Vol: 292.623( 0.016) Fract(%): 92.88( 0.44) => Rf-factor= 0.600 ATZ: 560.000 Brindley: 1. => Phase: 2 Si3 N4 beta => Bragg R-factor: 2.26 Vol: 145.711( 0.027) Fract(%):7.12( 0.09) => Rf-factor= 1.09 ATZ: 280.000 Brindley: 1. and the these fractions are consistent with those derived from the equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i. I would like to know which weight fractions I should trust for my case… Best regards, Kotaro ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// ++ Please do NOT attach files to the whole list mailto:alan.he...@neutronoptics.com>> Send commands to mailto: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 Send commands to 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/ ++
Quantitative phase analysis on FullProf
Dear Rietvelders, Does anyone know how FullProf calculates weight fractions “Fract(%)” in a .sum file? or Is there any known bugs for calculating ATZ? According to the manual, it seems that ATZ is used for calculating the values... but no further information is written in the manual. I am also wondering, in my case, why different phases have the exact same value for ATZ. It should be different for different materials from the definition in the manual. Here are the related descriptions in my .out file. Phase 1 => The given value of ATZ is688.48 the program has calculated: 4345.96 Phase 2 => The given value of ATZ is688.48 the program has calculated: 576.91 I confirmed that 4345.96 and 576.91 seem to be Z*Mw I calculated the weight fractions using the values in the sum file and a equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i (R. J. Hill and C. J. Howard, J Appl. Cryst., 20, 467-474), and ended up in getting quite different fractions from those in the .sum file. I got 97.3% and 2.7% with my calculation and the values in the .sum file are like this. Phase 1 => Bragg R-factor: 2.74 Vol: 941.374( 0.009) Fract(%): 82.46( 0.85) => Rf-factor= 1.81 ATZ: 688.475 Brindley: 1. Phase 2 => Bragg R-factor: 7.65 Vol: 137.093( 0.079) Fract(%): 17.54( 0.97) => Rf-factor= 5.35 ATZ: 688.475 Brindley: 1. When I ran an example pcr for quantitative phase analysis in Examples (si3n4r.pcr), I got ATZ and weight fractions below Si3N4 alpha => The given value of ATZ is560.00 the program has calculated: 561.14 Si3N4 beta => The given value of ATZ is280.00 the program has calculated: 280.57 => Phase: 1 Si3 N4 alpha => Bragg R-factor: 0.969 Vol: 292.623( 0.016) Fract(%): 92.88( 0.44) => Rf-factor= 0.600 ATZ: 560.000 Brindley: 1. => Phase: 2 Si3 N4 beta => Bragg R-factor: 2.26 Vol: 145.711( 0.027) Fract(%):7.12( 0.09) => Rf-factor= 1.09 ATZ: 280.000 Brindley: 1. and the these fractions are consistent with those derived from the equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i. I would like to know which weight fractions I should trust for my case… Best regards, Kotaro ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// ++ 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-archive.com/rietveld_l@ill.fr/ ++
Fwd: RE: FullProf
Dear Josh, Just in case some more clarification is needed: the problem arises because of parameter correlations: the (2-theta independent) zero shift and parameters describing angle dependent shifts (displacement and transparency) are very strongly correlated. So, simple advice: never refine them together. Choose either of two possibilities and in 99.9% cases it would be sufficient. In GSAS/EXPGUI you will not be able to refine those parameters simultaneously: it is explicitly forbidden by the EXPGUI author exactly to avoid this kind of problems. If you believe that you have good data quality and simultaneously can clearly recognize two types of shift, refine sequentially and (you can do this in Fullprof) set as low shift (via parameter code) as possible - this would make the refinement a bit more stable. Sincerely, Maxim. _ Maxim V. Lobanov Department of Chemistry Moscow State University loba...@icr.chem.msu.ru *** This is a forwarded message From: Yokochi, Alexandre To: Lubomir Smrcok , Josh Kim Date: Thursday, January 15, 2015, 2:16:03 AM Subject: FullProf ===8<==Original message text=== If I recall it correctly (haven't had the opportunity to play with Fullprof for a few years) Sycos is an instrument misalignment/sample transparency correction parameter. Perhaps you are using an impossible initial value for it - should be very close to zero. As I share with my students on occasion, RTFM (at least for instances of F = fantastic). Dr. Y -Original Message- From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf Of Lubomir Smrcok Sent: Wednesday, January 14, 2015 2:05 PM To: Josh Kim Cc: rietveld_l@ill.fr Subject: Re: FullProf well, do you know why are you refining just that parameter ? lubo On Wed, 14 Jan 2015, Josh Kim wrote: > Dear Rietvelds, > > I am new to FullProf, and am familiar with the difficulty in preparing a > decent .pcr file, but have run into a problem to which I cannot pinpoint the > error: During the first iteration of refinement I get the following message: > > "Singular Matrix!! Problem with SyCos_pat1 no.: 1? > > Any ideas? I can provide the .dat and .pcr file if anyone is interested > > Thanks > Josh ===8<===End of original message text=== ++ 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-archive.com/rietveld_l@ill.fr/ ++
RE: FullProf
If I recall it correctly (haven't had the opportunity to play with Fullprof for a few years) Sycos is an instrument misalignment/sample transparency correction parameter. Perhaps you are using an impossible initial value for it - should be very close to zero. As I share with my students on occasion, RTFM (at least for instances of F = fantastic). Dr. Y -Original Message- From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf Of Lubomir Smrcok Sent: Wednesday, January 14, 2015 2:05 PM To: Josh Kim Cc: rietveld_l@ill.fr Subject: Re: FullProf well, do you know why are you refining just that parameter ? lubo On Wed, 14 Jan 2015, Josh Kim wrote: > Dear Rietvelds, > > I am new to FullProf, and am familiar with the difficulty in preparing a > decent .pcr file, but have run into a problem to which I cannot pinpoint the > error: During the first iteration of refinement I get the following message: > > "Singular Matrix!! Problem with SyCos_pat1 no.: 1? > > Any ideas? I can provide the .dat and .pcr file if anyone is interested > > Thanks > Josh ++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: FullProf
well, do you know why are you refining just that parameter ? lubo On Wed, 14 Jan 2015, Josh Kim wrote: Dear Rietvelds, I am new to FullProf, and am familiar with the difficulty in preparing a decent .pcr file, but have run into a problem to which I cannot pinpoint the error: During the first iteration of refinement I get the following message: "Singular Matrix!! Problem with SyCos_pat1 no.: 1? Any ideas? I can provide the .dat and .pcr file if anyone is interested Thanks Josh ++ 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-archive.com/rietveld_l@ill.fr/ ++
FullProf
Dear Rietvelds, I am new to FullProf, and am familiar with the difficulty in preparing a decent .pcr file, but have run into a problem to which I cannot pinpoint the error: During the first iteration of refinement I get the following message: "Singular Matrix!! Problem with SyCos_pat1 no.: 1” Any ideas? I can provide the .dat and .pcr file if anyone is interested Thanks Josh++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: strange behavior in simulation of FullProf?
Dear Pawel, Rietvelders Thank you for your response. I have got no reply from FullProf developers yet. I found this phenomenon on the latest version of FullProf Suite for Mac called September-2014 on the website and also called Version 5.30 - Mar2012 in the FullProf Program window. I have also confirmed same phenomenon on FullProf for Windows, December-2014 on the website, Version 5.30 - Mar2012 in the FullProf Program window. Here is a pcr file for checking the phenomenon. I also prepared dummy.dat to run the file because I don’t know how to run a pcr file for multiple patterns without data file. https://www.dropbox.com/s/szhu3hymd80tbuw/different_simulation_results.pcr?dl=0 https://www.dropbox.com/s/9a4gwxpkrryevqs/dummy.dat?dl=0 Regards, Kotaro ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// > 2014/12/05 23:10、Paweł Zajdel のメール： > > Dear Kotaro, > > Have you got any reply ffrom Fullprof people? > Can you prepare a pcr file, which can be used by others to check your > observation? > Does the problem apprear also in the last version of Fullprof? > > Regards > Pawel > On 2014-12-03 07:43, Kotaro SAITO wrote: >> Dear all, >> >> I found something strange when I was checking simulated magnetic intensities >> of a tetragonal ferromagnetic compound using FullProf with Jbt=-3, Isy=-2 >> or -1. >> Without any change in a pcr file, calculated magnetic intensities in the >> .out file vary every time I run FullProf. >> In addition, sometimes some peaks which should have identical intensity due >> to symmetry have different intensities. >> Here is an example of 200 reflection. All calculations were done without any >> change in the pcr file. >> >> tetragonal ferromagnet, magnetic moment//c-axis >> hklIcalc >> 0 2 0 44.2 >> 2 0 0 44.2 >> >> 0 2 0 30.8 >> 2 0 0 30.8 >> >> 0 2 0 35.4 >> 2 0 0 34.6 >> >> 0 2 0 51.9 >> 2 0 0 51.9 >> >> 0 2 0 32.7 >> 2 0 0 30.8 >> >> 0 2 0 43.0 >> 2 0 0 51.9 >> >> After many attempts, I can say 30.8 may be the most frequent value for 200 >> and 020 reflection. >> I use FullProf.2k Version 5.30 - Mar2012 on Mac. >> Does anyone have a idea to avoid this behavior? >> >> Best, >> Kotaro >> >> ////// >> Kotaro SAITO >> High Energy Accelerator Research Organization >> Institute of Materials Structure Science >> 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan >> ////// >> > > -- > dr Pawel Zajdel > Institute of Physics > University of Silesia > Uniwersytecka 4 > 40-007 Katowice > Polska/Poland > [++48]323591978 > ++ 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-archive.com/rietveld_l@ill.fr/ ++
strange behavior in simulation of FullProf?
Dear all, I found something strange when I was checking simulated magnetic intensities of a tetragonal ferromagnetic compound using FullProf with Jbt=-3, Isy=-2 or -1. Without any change in a pcr file, calculated magnetic intensities in the .out file vary every time I run FullProf. In addition, sometimes some peaks which should have identical intensity due to symmetry have different intensities. Here is an example of 200 reflection. All calculations were done without any change in the pcr file. tetragonal ferromagnet, magnetic moment//c-axis hklIcalc 0 2 0 44.2 2 0 0 44.2 0 2 0 30.8 2 0 0 30.8 0 2 0 35.4 2 0 0 34.6 0 2 0 51.9 2 0 0 51.9 0 2 0 32.7 2 0 0 30.8 0 2 0 43.0 2 0 0 51.9 After many attempts, I can say 30.8 may be the most frequent value for 200 and 020 reflection. I use FullProf.2k Version 5.30 - Mar2012 on Mac. Does anyone have a idea to avoid this behavior? Best, Kotaro ////// Kotaro SAITO High Energy Accelerator Research Organization Institute of Materials Structure Science 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan ////// ++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: Fullprof manual?
Dear all, thanks a lot for the manual copies! I have now a large collection of them :) I believe Emma Suard has already contacted the responsible person about the issue with download link. Sincerely, Eduard. On Fri, 18 Jul 2014 10:21:45 +0200, Alan Hewat wrote > Did you try clicking "Support" and emailing to report the > problem :-) > > BTW Windows-8 tries to redirect html email links such as mailto:name@url to > the Win-8 tile store :-) If you use Chrome install a "mailto" extension > https://chrome.google.com/webstore/search/mailto > > Alan > > -- > > __ > > Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE > +33.476.98.41.68 > http://www.NeutronOptics.com/hewat > __ -- Open WebMail Project (http://openwebmail.org) ++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: Fullprof manual?
Did you try clicking "Support" and emailing to report the problem :-) BTW Windows-8 tries to redirect html email links such as mailto:name@url to the Win-8 tile store :-) If you use Chrome install a "mailto" extension https://chrome.google.com/webstore/search/mailto Alan On 18 July 2014 09:18, Eduard E. Levin wrote: > Dear Rietvelders, > > recently I had an urge in reading Fullprof manual, but found that it is not > available via the link: > http://www.ill.eu/sites/fullprof/downloads/FullProf_Manual.zip > > All I can see is the error message: > > The requested URL /sites/fullprof/downloads/FullProf_Manual.zip was not > found > on this server. > > > Could somebody please give mea link to a recent version of the manual? > > Kind regards, > Eduard Levin. > > -- > Open WebMail Project (http://openwebmail.org) > > > ++ > 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-archive.com/rietveld_l@ill.fr/ > ++ > > > -- __ * Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE * +33.476.98.41.68 http://www.NeutronOptics.com/hewat __ ++ 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-archive.com/rietveld_l@ill.fr/ ++
Fullprof manual?
Dear Rietvelders, recently I had an urge in reading Fullprof manual, but found that it is not available via the link: http://www.ill.eu/sites/fullprof/downloads/FullProf_Manual.zip All I can see is the error message: The requested URL /sites/fullprof/downloads/FullProf_Manual.zip was not found on this server. Could somebody please give mea link to a recent version of the manual? Kind regards, Eduard Levin. -- Open WebMail Project (http://openwebmail.org) ++ 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-archive.com/rietveld_l@ill.fr/ ++
Different Refined Magnetic Moment Using GSAS and FullProf for Ru(V)
Hi, I have collected some neutron diffraction data (using GEM, ISIS) of an antiferromagnetically ordered ruthenium (V) oxide (oxidation state is confirmed using various other methods). Refinement of the magnetic moment of the Ru(V) yields very different answers in FullProf and GSAS. The magnetic form factor is the same in both pieces of software, having been entered using the published values by Parkinson et al. (J. Mater. Chem., 2003). Scaling factors have also been checked and I am confident they are consistent. The difference in magnetic moment is significant (GSAS gives 1.4 Bohr Magnetons and FullProf 2.4 Bohr Magnetons). Does anyone know of any other reason why this might be? Thanks, Craig Hiley Department of Chemistry University of Warwick Coventry CV4 7AL UK c.i.hi...@warwick.ac.uk<mailto:c.i.hi...@warwick.ac.uk> ++ 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-archive.com/rietveld_l@ill.fr/ ++
Roughness correction using Fullprof
Hi All, Somebody know how to make surface roughness correction using Fullprof in Bragg-Brentano geometry? Thanks in advance for your help. Mario A. Macías Universidad Industrial de Santander Colombia. ++ 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-archive.com/rietveld_l@ill.fr/ ++
Non FATAL END in Fullprof
Dear Rietvelders, I've faced with problem editing pcr-file that lead to error message "Non FATAL End of file !, logical unit: 1". After the check of a syntax of working pcr-templates, a problem remains still. What could be an issue? Best Regards, Artem ++ 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-archive.com/rietveld_l@ill.fr/ ++
Re: Microstructural analysis by fullprof
Dear Alice, The Gaussian component may be related to either the instrumental broadening or a narrow crystal size distribution. In the case you described I see two possible options: 1) You don’t properly take into account the instrumental contribution which is most pronounced for big crystallites. 2) For your samples the size distribution of big crystallites is narrower and you have to include the Gaussian component. Best regards, Leonid *** Leonid A. Solovyov Institute of Chemistry and Chemical Technology 660049, K. Marx 42, Krasnoyarsk, Russia www.icct.ru/eng/content/persons/Sol_LA sites.google.com/site/solovyovleonid *** --- On Fri, 2/19/10, Alice Courleux wrote: > From: Alice Courleux > Subject: Microstructural analysis by fullprof > To: rietveld_l@ill.fr > Date: Friday, February 19, 2010, 1:34 PM > Dear Rietvelders, > > I am using Fullprof to microstructural analysis of > particles. I have one type of particle but different sample > with different sizes (particles increase after heat > treatment). Their crystallites size fluctuates between 10nm > and 1µm. I know that 1µm is big for a refinement Rietveld. > To calculate the size, I refine Y (Lorentzian componant) > then Ig (Gauss component). > If the crystallites are small (<20nm) I can only refine > the Y parameter. If I try to refine Ig, I have a error > message "negative Gaussian parameter" and no crystallites > size. > For bigger crystallites, I can refine Y and Ig. If I only > refine Y, the crystallite size is smaller than the size with > Y and Ig refinement. > For the biggest crystallites if I only refine Y parameter > the size is "9nm". However if I refine Ig parameter too, > I succeed to have a size (1300nm for example)... > I don't understand why I can't refine Ig whatever the > crystallites size... Is ther any reason to that? > Should I only refine Y for all my samples? Or refine Y and > Ig when it's work and only Y when Ig bugs? > Have you ever seen this problem? > > Thanks a lot for your help. > > Best regards, > > Alice > > -- Laboratoire des Multimatériaux et Interfaces - CNRS UMR > 5615 > Université Claude Bernard Lyon 1 > 3ème étage - Bâtiment Berthollet > 43, boulevard du 11 Novembre 1918 > 69622 VILLEURBANNE Cedex > > Mail: alice.courl...@univ-lyon1.fr > Tél: 04.72.43.12.34 > > >
Microstructural analysis by fullprof
Dear Rietvelders, I am using Fullprof to microstructural analysis of particles. I have one type of particle but different sample with different sizes (particles increase after heat treatment). Their crystallites size fluctuates between 10nm and 1µm. I know that 1µm is big for a refinement Rietveld. To calculate the size, I refine Y (Lorentzian componant) then Ig (Gauss component). If the crystallites are small (<20nm) I can only refine the Y parameter. If I try to refine Ig, I have a error message "negative Gaussian parameter" and no crystallites size. For bigger crystallites, I can refine Y and Ig. If I only refine Y, the crystallite size is smaller than the size with Y and Ig refinement. For the biggest crystallites if I only refine Y parameter the size is "9nm". However if I refine Ig parameter too, I succeed to have a size (1300nm for example)... I don't understand why I can't refine Ig whatever the crystallites size... Is ther any reason to that? Should I only refine Y for all my samples? Or refine Y and Ig when it's work and only Y when Ig bugs? Have you ever seen this problem? Thanks a lot for your help. Best regards, Alice -- Laboratoire des Multimatériaux et Interfaces - CNRS UMR 5615 Université Claude Bernard Lyon 1 3ème étage - Bâtiment Berthollet 43, boulevard du 11 Novembre 1918 69622 VILLEURBANNE Cedex Mail: alice.courl...@univ-lyon1.fr Tél: 04.72.43.12.34
FPSchool-2010: Annual School on Advanced Neutron Diffraction Data Treatment using the FULLPROF suite
Dear Colleague, We draw your attention to the 3rd Annual School on Advanced Neutron Diffraction Data Treatment using the FULLPROF suite to be held in Grenoble at the ILL from 2 to 7 May 2010. We invite you to visit our website http://www.ill.fr/dif/FPSchool/ for more details and application. Brief scientific scope of *FPSchool - 2010*: Precise crystallography has significantly contributed to the success and recent developments in materials science, solid state physics and chemistry. Among the available programs for diffraction data analysis, the FULLPROF SUITE is one of the most widely used packages by the scientific community working in these fields. By creating a regular school on the FULLPROF SUITE, our aim is to contribute directly to the training of the upcoming generation of scientists. These intensive, hands-on, schools are focus on the analysis of diffraction data with the FULLPROF SUITE. After two successful issues, 2008 on "heterogeneous data coming from powders, single crystals, X-rays and time-of-flight neutron diffraction" and 2009 on "Magnetism", *FPSchool-2010 *will continue with the tradition of dedicating the first part to generalities and the second part of the school to a more specialized topic: *complete diffraction-data treatment under constraints* (powders and single crystals) using a symmetry mode approach for extended ionic/covalent materials and rigid body constraints for molecular materials. It will take place in Grenoble and will be open to no more than 35 participants. Many thanks in advance for helping in the diffusion of this information. Best regards, The organizing committee of FPSchool - 2010 Juan RODRIGUEZ-CARVAJAL, j...@ill.eu Marie-Hélène LEMÉE-CAILLEAU, le...@ill.eu Gabriel CUELLO, cue...@ill.eu -- _ FPSchool - 2010 3rd ILL annual school on Advanced Neutron Diffraction Data Treatement using the FULLPROF Suite 2-7 May 2010 ILL Grenoble, France. Email: fpsch...@ill.eu URL: http://www.ill.eu/dif/FPSchool/ _
FPSchool-2010: Annual School on Advanced Neutron Diffraction Data Treatment using the FULLPROF suite
Dear Colleague, We draw your attention to the 3rd Annual School on Advanced Neutron Diffraction Data Treatment using the FULLPROF suite to be held in Grenoble at the ILL from 2 to 7 May 2010. We invite you to visit our website http://www.ill.fr/dif/FPSchool/ for more details and application. Brief scientific scope of *FPSchool - 2010*: Precise crystallography has significantly contributed to the success and recent developments in materials science, solid state physics and chemistry. Among the available programs for diffraction data analysis, the FULLPROF SUITE is one of the most widely used packages by the scientific community working in these fields. By creating a regular school on the FULLPROF SUITE, our aim is to contribute directly to the training of the upcoming generation of scientists. These intensive, hands-on, schools are focus on the analysis of diffraction data with the FULLPROF SUITE. After two successful issues, 2008 on "heterogeneous data coming from powders, single crystals, X-rays and time-of-flight neutron diffraction" and 2009 on "Magnetism", *FPSchool-2010 *will continue with the tradition of dedicating the first part to generalities and the second part of the school to a more specialized topic: *complete diffraction-data treatment under constraints* (powders and single crystals) using a symmetry mode approach for extended ionic/covalent materials and rigid body constraints for molecular materials. It will take place in Tenerife and will be open to no more than 35 participants. Many thanks in advance for helping in the diffusion of this information. Best regards, The organizing committee of FPSchool - 2010 Juan RODRIGUEZ-CARVAJAL, j...@ill.eu Marie-Hélène LEMÉE-CAILLEAU, le...@ill.eu Gabriel CUELLO, cue...@ill.eu -- _ FPSchool - 2010 3rd ILL annual school on Advanced Neutron Diffraction Data Treatement using the FULLPROF Suite 2-7 May 2010 ILL Grenoble, France. Email: fpsch...@ill.eu URL: http://www.ill.eu/dif/FPSchool/ _
Re: Too many reflections in Fullprof
Markus If you don´t want to loose your data points, you can edit the "fullprof.dim" file to define the dimension of the arrays in fullprof. The first value MAXPOINT value defines the maximum number of data points in your experimental data. A copy of this file should be in the same directory of your pcr file Regards Carlos Andre On Fri, 22 Jan 2010 12:07:59 +0100, amartin wrote > Hi Markus, > > youre right. When I put Ste=2 the program runs, even if half experimental > points are lost. It seems that with this FP version the step size of > the diffraction pattern must be larger. > > Thank you, > Alberto > > Scrive Markus Valkeapää : > > > Hi! > > Just a thought but increasing parameter "Ste" might help. From FullProf > > manual: > > -- > > ISTEP=1,2,3,.. If ISTEP>1 the number of data points is reduced by > > (Ste) a factor of ISTEP. Only those points corresponding to the > > new step size ISTEP*STEP (see Line #3 below) are taken > > into account in the refinement. Useful for speed-up > > preliminary refinements. > > -- > > In EdPcr Refinement/Reduction factor of number ... > > > > Best Regards, > > Markus Carlos André de Castro Pérez Físico Pesquisador - Núcleo de Catálise Programa de Engenharia Química - COPPE research in Chemical Engineering. +
Re: Too many reflections in Fullprof
Hi Markus, youre right. When I put Ste=2 the program runs, even if half experimental points are lost. It seems that with this FP version the step size of the diffraction pattern must be larger. Thank you, Alberto Scrive Markus Valkeapää : > Hi! > Just a thought but increasing parameter "Ste" might help. From FullProf > manual: > -- > ISTEP=1,2,3,.. If ISTEP>1 the number of data points is reduced by > (Ste) a factor of ISTEP. Only those points corresponding to the > new step size ISTEP*STEP (see Line #3 below) are taken > into account in the refinement. Useful for speed-up > preliminary refinements. > -- > In EdPcr Refinement/Reduction factor of number ... > > Best Regards, > Markus
Re: Too many reflections in Fullprof
Hi! Just a thought but increasing parameter "Ste" might help. From FullProf manual: -- ISTEP=1,2,3,.. If ISTEP>1 the number of data points is reduced by (Ste) a factor of ISTEP. Only those points corresponding to the new step size ISTEP*STEP (see Line #3 below) are taken into account in the refinement. Useful for speed-up preliminary refinements. -- In EdPcr Refinement/Reduction factor of number ... Best Regards, Markus amar...@chimica.unige.it kirjoitti: Hello, I'm trying to run some old PCR files that I obtained 5 years ago by refining synchrotron data, but I have a problem. Now I'm working with the February 2008 Fullprof version and when I'm trying to run this old PCR files a "Stop/Warning Box" opens with the warning "Too many reflections or too many points" and the refinement cannot start. I tried to reduce the diffraction pattern by excluding some regions, but nothing changes. How is it possible to overcome this problem? Thank you in advance for your help. Alberto -- Markus Valkeapää, Ph.D. Aalto University School of Science and Technology* Department of Chemistry P.O. Box 16100, FI-00076 Aalto +358 9 470 22596, +358 50 511 3073 Office: Kemistintie 1, 02150 ESPOO, room B206 --
Too many reflections in Fullprof
Hello, I'm trying to run some old PCR files that I obtained 5 years ago by refining synchrotron data, but I have a problem. Now I'm working with the February 2008 Fullprof version and when I'm trying to run this old PCR files a "Stop/Warning Box" opens with the warning "Too many reflections or too many points" and the refinement cannot start. I tried to reduce the diffraction pattern by excluding some regions, but nothing changes. How is it possible to overcome this problem? Thank you in advance for your help. Alberto
Re: How to calculate "Occupation number" in FullProf
Dear Huy
I would add don't forget to check the output of your calculated density, if you
have an expected value
Natale
Da: Ross H Colman
A: Huy LE-QUOC
Cc: rietveld_l@ill.fr
Inviato: Gio 3 dicembre 2009, 11:34:37
Oggetto: Re: How to calculate "Occupation number" in FullProf
Dear Huy,
In order to minimise the information needed to describe a crystal
structure, we use space groups that define the symmetry of the unit cell.
Each space group has a different set of symmetry opperators that can
generate multiple atoms in the unit cell when you only give the atomic
coordinates of one of the atoms, as they are all related by the inherent
symmetry of the space group.
For most of the unit cell ('general positions'), you can apply all of the
symmetry opperators and generate all of the related positions but on
'special sites' applying all of the symmetry opperators will generate more
than one atom at a position. The easy way of visuallising this is by
having an atom one side of a mirror plane. The mirror plane generates a
second atom, equal distance from the opposite face of the mirror plane. As
you move the first atom closer and closer to the mirror plane the two
atoms get closer until they sit on top of each other, when the atom
resides on the plane itself. Obviously in a real system two atoms do not
sit on top of each other but in fact there is just one atom. This is known
as overgeneration, as the symmetry opperators of the space group have
gnereated more atoms than there actually are.
Some refinement programs deal with overgeneration internally, such as
GSAS, but fullprof requires you to correct for overgeneration. The way you
do this is to look up the multiplicity of the specific atomic site for
that atom in the International Tables for Crystallography, then divide it
by the multiplicity of the general position and put this value into
fulprof as the the occupation number. i.e. fullprof would generate two
atoms on the mirror plane so you must set the occupancy to 0.5. That way
the total number of atoms on the site is 2 x 0.5 = 1.
This complicates things when a site in your crystal is also deficient. If
you do not have unity occupancy then you must multiply the occupancy (SOF)
that you do have by the correction value for overgeneration.
So for your Mg2Sn you are right that the occupancies that you need to put
in for Mg and Sn are 8/192 and 4/192 respectively if you have unity
occupancy on the sites but if you also need to take into account any site
deficiencies then you must further multiply these values by your SOF
values.
I hope that answered your question, and am sure that Juan (that wrote
fullprof, just over the road from you) has probably already replied with a
better answer.
Ross
> Dear all,
>
> As a newbie in FullProf (and also in crystallography) I'm being
> confused with the parameter "Occupation number" (Occ).
>
> In fact, as indicated in the FullProf Manual:
>
> /"Occupation number i.e. chemical occupancy × site multiplicity (can be
> normalised to the multiplicity of the general position of the group)."/
>
> What is the meaning of this "Occupation number" and difference between
> "Occupation number" and SOF ?
>
> Could anyone help me to explain how to find the value of chemical
> occupancy, site multiplicity ? And how can the Occupation number be
> "/normalised to the multiplicity of the general position of the group/" ?
>
> I have tried to calculate for Mg2Sn (Fm3m), with Mg at the site 8c and
> Sn at 4a, then Occupation number of Mg is 8/192 and that of Sn is 4/192.
> Is this right ?
>
> Thanks in advance for your any help.
>
> Huy LE-QUOC,
> LPSC/CRPMN - CNRS
> 53 rue des Martyrs, Grenoble 38026, FRANCE
>
>
>
Re: How to calculate "Occupation number" in FullProf
Dear Huy,
In order to minimise the information needed to describe a crystal
structure, we use space groups that define the symmetry of the unit cell.
Each space group has a different set of symmetry opperators that can
generate multiple atoms in the unit cell when you only give the atomic
coordinates of one of the atoms, as they are all related by the inherent
symmetry of the space group.
For most of the unit cell ('general positions'), you can apply all of the
symmetry opperators and generate all of the related positions but on
'special sites' applying all of the symmetry opperators will generate more
than one atom at a position. The easy way of visuallising this is by
having an atom one side of a mirror plane. The mirror plane generates a
second atom, equal distance from the opposite face of the mirror plane. As
you move the first atom closer and closer to the mirror plane the two
atoms get closer until they sit on top of each other, when the atom
resides on the plane itself. Obviously in a real system two atoms do not
sit on top of each other but in fact there is just one atom. This is known
as overgeneration, as the symmetry opperators of the space group have
gnereated more atoms than there actually are.
Some refinement programs deal with overgeneration internally, such as
GSAS, but fullprof requires you to correct for overgeneration. The way you
do this is to look up the multiplicity of the specific atomic site for
that atom in the International Tables for Crystallography, then divide it
by the multiplicity of the general position and put this value into
fulprof as the the occupation number. i.e. fullprof would generate two
atoms on the mirror plane so you must set the occupancy to 0.5. That way
the total number of atoms on the site is 2 x 0.5 = 1.
This complicates things when a site in your crystal is also deficient. If
you do not have unity occupancy then you must multiply the occupancy (SOF)
that you do have by the correction value for overgeneration.
So for your Mg2Sn you are right that the occupancies that you need to put
in for Mg and Sn are 8/192 and 4/192 respectively if you have unity
occupancy on the sites but if you also need to take into account any site
deficiencies then you must further multiply these values by your SOF
values.
I hope that answered your question, and am sure that Juan (that wrote
fullprof, just over the road from you) has probably already replied with a
better answer.
Ross
> Dear all,
>
> As a newbie in FullProf (and also in crystallography) I'm being
> confused with the parameter "Occupation number" (Occ).
>
> In fact, as indicated in the FullProf Manual:
>
> /"Occupation number i.e. chemical occupancy × site multiplicity (can be
> normalised to the multiplicity of the general position of the group)."/
>
> What is the meaning of this "Occupation number" and difference between
> "Occupation number" and SOF ?
>
> Could anyone help me to explain how to find the value of chemical
> occupancy, site multiplicity ? And how can the Occupation number be
> "/normalised to the multiplicity of the general position of the group/" ?
>
> I have tried to calculate for Mg2Sn (Fm3m), with Mg at the site 8c and
> Sn at 4a, then Occupation number of Mg is 8/192 and that of Sn is 4/192.
> Is this right ?
>
> Thanks in advance for your any help.
>
> Huy LE-QUOC,
> LPSC/CRPMN - CNRS
> 53 rue des Martyrs, Grenoble 38026, FRANCE
>
>
>
How to calculate "Occupation number" in FullProf
Dear all, As a newbie in FullProf (and also in crystallography) I'm being confused with the parameter "Occupation number" (Occ). In fact, as indicated in the FullProf Manual: /"Occupation number i.e. chemical occupancy × site multiplicity (can be normalised to the multiplicity of the general position of the group)."/ What is the meaning of this "Occupation number" and difference between "Occupation number" and SOF ? Could anyone help me to explain how to find the value of chemical occupancy, site multiplicity ? And how can the Occupation number be "/normalised to the multiplicity of the general position of the group/" ? I have tried to calculate for Mg2Sn (Fm3m), with Mg at the site 8c and Sn at 4a, then Occupation number of Mg is 8/192 and that of Sn is 4/192. Is this right ? Thanks in advance for your any help. Huy LE-QUOC, LPSC/CRPMN - CNRS 53 rue des Martyrs, Grenoble 38026, FRANCE
Re: FullProf
Hi, Have you got openmotif installed - it's needed for running the graphical programs in Fullprof? Check by searching for openmotif in the Synaptic package manager. If it's not installed, install it and any dependencies it wants to install and then try tfp again. Regards, Michael 2009/11/16 Holger Kohlmann > Hi, > > installing FullProf_Suite_Oct09 under Linux (Ubuntu 9.10 Karmic Koala) > along the lines given on the FullProf Homepage seemed to work fine, "echo > $FULLPROF" gives the right directory. Starting FullProf, however, with "tfp" > as a command in the shell results in "Killed" as a response. The same > happens for any other of the programs which comes with FullProf. Being a > complete newbie with Linux I have no idea what is going on. > > Any ideas? > > Best regards > -Holger > > *** > Holger Kohlmann > Universität des Saarlandes > Fachrichtung 8.1 > Anorganische Festkörperchemie > Am Markt, Zeile 3 > 66125 Saarbrücken > Germany > h.kohlm...@mx.uni-saarland.de > www.uni-saarland.de/~kohlmann <http://www.uni-saarland.de/%7Ekohlmann> > tel.: [+49] (681) 302 70661 > fax [+49] (681) 302 70652 > *** > > > > > > > -- Michael Wharmby, Wright Group, School of Chemistry, University of St Andrews
FullProf
Hi, installing FullProf_Suite_Oct09 under Linux (Ubuntu 9.10 Karmic Koala) along the lines given on the FullProf Homepage seemed to work fine, "echo $FULLPROF" gives the right directory. Starting FullProf, however, with "tfp" as a command in the shell results in "Killed" as a response. The same happens for any other of the programs which comes with FullProf. Being a complete newbie with Linux I have no idea what is going on. Any ideas? Best regards -Holger *** Holger Kohlmann Universität des Saarlandes Fachrichtung 8.1 Anorganische Festkörperchemie Am Markt, Zeile 3 66125 Saarbrücken Germany h.kohlm...@mx.uni-saarland.de www.uni-saarland.de/~kohlmann tel.: [+49] (681) 302 70661 fax [+49] (681) 302 70652 ***
Twinning in FullProf
Dear Rietvelders, Does anybody know, how to input twinnig matrix in pcr file for FullProf? Is this option already realized? Vadim Sikolenko Dr.Vadim Sikolenko Laboratory for Neutron Scattering ETH Zürich and Paul Scherrer Institute tel. +41 56310 5621 fax. +41 56310 2939
plotting sequential fullprof refinement
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 work in the Mac version. Thanks in advance for your help. Cheers, Joost
strain broadening using Fullprof
Hi all, I am in the process of doing strain analysing on some HRPD data I collected using Fullprof. I have been reading the Fullprof manual as well as the additional Microstructural_effects.pdf file and was wondering if anybody knows to which reference "reference 17" (dealing with the generalised formalism of the strain) in the Fullprof manual is refereing to? Thanks in advance, Joost --- Dr. Joost van Duijn Instituto de Energías Renovables Universidad de Castilla la Mancha Paseo de la Investigación 1 02006 Albacete, Spain Email: joost.vandu...@uclm.es Phone: +34 967599200 Ext 8206 Fax: +34 967555321
Tube-Tails in Fullprof
Hi everybody: Is it possible to correct the tube tails in Fullprof? Thank you very much in advance. Gustavo A. Cifredo CASEM, Universidad de Cadiz Puerto Real (Cadiz), Spain 956-016155
RE: Question about Fullprof
Hi all, I just remembered the answer: if you use an instrument resolution file then the program automatically generates the desired output. Sorry for taking up space in your mailbox with the original question - should have gone for a swim earlier... Alex Y Dr. Alexandre (Alex) F. T. Yokochi Assistant Professor Department of Chemical Engineering Oregon State University Corvallis, OR 97331-2702 Voice: (541) 737-9357 Fax: (541) 737-4600 http://oregonstate.edu/~yokochia > -Original Message- > From: Yokochi, Alexandre [mailto:alexandre.yoko...@oregonstate.edu] > Sent: Wednesday, July 22, 2009 3:10 PM > To: rietveld_l@ill.fr > Subject: Question about Fullprof > > Hi everyone, > > Does anyone remember offhand how to turn on the output that includes > calculated "particle size" when refining with a symmetry specific size > model in Fullprof? I haven't looked at the program in a few years and > am afraid I can't quite remember... > > Alex Y > > > Dr. Alexandre (Alex) F. T. Yokochi > Assistant Professor > Department of Chemical Engineering > Oregon State University > Corvallis, OR 97331-2702 > > Voice: (541) 737-9357 > Fax: (541) 737-4600 > http://oregonstate.edu/~yokochia
Question about Fullprof
Hi everyone, Does anyone remember offhand how to turn on the output that includes calculated "particle size" when refining with a symmetry specific size model in Fullprof? I haven't looked at the program in a few years and am afraid I can't quite remember... Alex Y Dr. Alexandre (Alex) F. T. Yokochi Assistant Professor Department of Chemical Engineering Oregon State University Corvallis, OR 97331-2702 Voice: (541) 737-9357 Fax: (541) 737-4600 http://oregonstate.edu/~yokochia
Single crystal data format in FullProf
Dear FullProf experts, I am trying to use single crystal data for FullProf particularly for magnetic structures. I couldn't find desriptions for file format in the manual. Does anyone have a good description? Specifically, 1) What are the two integers following the wavelength in the third line? 2) What are the sixth numbers following the integrated intensity? 3) Is the fifth column simply measured integrated intensity, or corrected with any factors? Ho2BaNiO5 (Test integrated intensities-powder)(4i4,2f12.2,i4,3f8.0) 2.5200 0 2 1 1 0.5 0.0 0.5 0 0 0 1 70501.03 364.82 2 0 0 2 0 0.00 1.00 2 0 0 -2 1 39061.83 260.35 2 0 1 -1 0 -10594.45 113.29 2 0 1 1 0 21188.90 160.22 2 Thank you very much. Jae-Ho
RE: changing scattering length of element in Fullprof [SEC=UNCLASSIFIED]
Hi Anna, It is done with the Nsc flag. An example for CW neutron data (Job=1) is below. The details for other cases are on the pp.79-80 of the manual. Cheers Max - ! Excluded regions (LowT HighT) for Pattern# 1 0.00 10.00 160.00 180.00 ! ! Additional scattering factors for Pattern# 1 B11 0.665000.0 0 ! 19!Number of refined parameters ! ! ZeroCodeSyCosCode SySinCode Lambda Code MORE - -Original Message- From: Anna Llobet [mailto:allo...@lanl.gov] Sent: Thursday, 23 April 2009 7:27 AM To: rietveld_l@ill.fr; Hess, Nancy J Subject: changing scattering length of element in Fullprof Can anyone remind me how does one change the scattering length of an element when using fullprof? Thanks Anna Llobet -- Dr. Anna Llobet Lujan Neutron Scattering Center Los Alamos National Laboratory MSH805 Los Alamos, NM 87545, USA Phone: +1 505 665-1367 Fax: +1 505 665-2676 Email: allo...@lanl.gov http://www.lansce.lanl.gov/ http://www.lansce.lanl.gov/lujan/index.html Export license: TSPA, Correspondence
Re: changing scattering length of element in Fullprof
Hi Anna Below is an example of the relevant top part of a pcr for that we used for isotopic Gd. best Andrew COMM Gd Stanate 2.4A D20 Win Version ! Current global Chi2 (Bragg contrib.) = 117.3 ! Files => DAT-file: 266625_1, PCR-file: 266625_1 !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 1 5 2 3 2 1 0 0 1 0 0 0 0 0 0 0 0 0 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 1 1 0 0 0 0 2 10 1 1 1 0 0 1 ! ! lambda1 Lambda2RatioBkposWdtCthm muR AsyLim Rpolarz ->Patt# 1 2.42 2.42 1. 99.000 15. 0. 0. 80.000. ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSDSent0 6 0.30 0.75 0.75 0.75 0.75 1.1654 0.100075 154.6810 90.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 6.456 575356.3750.000 9.050 550061.5000.000 11.748 535182.0630.000 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 22.94 24.10 26.30 ! ! Additional scattering factors for Pattern# 1 GD 0.9 -0.03200 0 ! 0!Number of refined parameters ! ! ZeroCodeSycosCode SysinCode Lambda Code MORE ->Patt# 1 0.33521 0.00 0.0 0.00 0.0 0.00 0.000.00 0 Then use GD as the atom type On 22 Apr 2009, at 22:27, Anna Llobet wrote: Can anyone remind me how does one change the scattering length of an element when using fullprof? Thanks Anna Llobet -- Dr. Anna Llobet Lujan Neutron Scattering Center Los Alamos National Laboratory MSH805 Los Alamos, NM 87545, USA Phone: +1 505 665-1367 Fax: +1 505 665-2676 Email: allo...@lanl.gov http://www.lansce.lanl.gov/ http://www.lansce.lanl.gov/lujan/index.html Export license: TSPA, Correspondence
changing scattering length of element in Fullprof
Can anyone remind me how does one change the scattering length of an element when using fullprof? Thanks Anna Llobet -- Dr. Anna Llobet Lujan Neutron Scattering Center Los Alamos National Laboratory MSH805 Los Alamos, NM 87545, USA Phone: +1 505 665-1367 Fax: +1 505 665-2676 Email: allo...@lanl.gov http://www.lansce.lanl.gov/ http://www.lansce.lanl.gov/lujan/index.html Export license: TSPA, Correspondence
Re: U-V-W-X-Y in GSAS and FULLPROF
Dear Arie, Going from GSAS to Fullprof, you have to multiply U, V and W with 2.35^2/1. I don't know about X and Y, because I never used the TCH-pV function in Fullprof. Best regards, Magnus > -Opprinnelig melding- > Fra: Van der Lee [mailto:avder...@univ-montp2.fr] > Sendt: 11. mars 2009 14:33 > Til: rietveld_l@ill.fr > Emne: U-V-W-X-Y in GSAS and FULLPROF > > Dear all, > > Is there anyone who knows how to convert the U-V-W-X-Y profile > parameters from GSAS to FULLPROF and vice versa. I have found bits and > pieces here and there (centidegrees/degrees - (8ln2)^1/2), but have no > clear overview how to do this exactly. > > thanks in advance, Arie > > > -- > ** > * > A. van der Lee > Institut Européen des Membranes > CNRS - UMR 5635 > Université de Montpellier II - Case Courrier 047 > Place E. Bataillon > 34095 MONTPELLIER Cedex 5 - FRANCE > > Tel : 33 (0) 4 67 14 91 35 > Fax : 33 (0) 4 67 14 91 19 > > Website X-ray scattering facility ICG/IEM: > http://www.iemm.univ-montp2.fr/xrayweb/main_uk.html > ** > ** > >
U-V-W-X-Y in GSAS and FULLPROF
Dear all, Is there anyone who knows how to convert the U-V-W-X-Y profile parameters from GSAS to FULLPROF and vice versa. I have found bits and pieces here and there (centidegrees/degrees - (8ln2)^1/2), but have no clear overview how to do this exactly. thanks in advance, Arie -- *** A. van der Lee Institut Européen des Membranes CNRS - UMR 5635 Université de Montpellier II - Case Courrier 047 Place E. Bataillon 34095 MONTPELLIER Cedex 5 - FRANCE Tel : 33 (0) 4 67 14 91 35 Fax : 33 (0) 4 67 14 91 19 Website X-ray scattering facility ICG/IEM: http://www.iemm.univ-montp2.fr/xrayweb/main_uk.html
Using Fullprof with GEM data on MAC
Hi, I am trying to refine some GEM data using Fullprof and while under Windows I have no problem doing this (ins=14) using the same pcr and data file on my macbook I get the following error: =>** PROGRAM FullProf.2k (Version 4.40 - Aug2008-ILL JRC) ** =>** => M U L T I -- P A T T E R N =>Rietveld, Profile Matching & Integrated Intensity => Refinement of X-ray and/or Neutron Data => (Multi_Pattern: MacIntosh-version) => START Date:26/11/2008 Time => 08:51:00.370 => Reading control file *.PCR ... => Reading intensity file of pattern 1 gem35650.gss => Error reading a profile DATA file: => Program interrupted I was just wondering if anybody else has come across this problem and if so if there is a way to work around this or if it is an intrinsic problem with the MAC version of Fullprof. Cheers, Joost --- Dr. Joost van Duijn Instituto de Energías Renovables Universidad de Castilla la Mancha Paseo de la Investigación 1 02006 Albacete, Spain Email: [EMAIL PROTECTED] Phone: +34 967599200 Ext 8206 Fax: +34 967555321
2nd FullProf School at ILL (26-30 January 2009)
Dear all, The ILL is organising the 2nd Annual School on Advanced Neutron Diffraction Data Treatment using the FullProf Suite. The registration is already open and we would like to invite you to submit candidatures and to give the maximum diffusion in your institutes. Those interested can find more information in the ILL web site: http://www.ill.eu/news-events/events/ where the programme is now available. Many thanks in advance for helping in the diffusion of this information. Best regards, The local organizing committee of FPSchool - 2009 Juan RODRIGUEZ-CARVAJAL, [EMAIL PROTECTED] Marie-Hélène LEMÉE-CAILLEAU, [EMAIL PROTECTED] Gabriel CUELLO, [EMAIL PROTECTED] _ FPSchool - 2009 2nd ILL annual school on Advanced Neutron Diffraction Data Treatement using the FULLPROF Suite 26-30 January 2009 Grenoble, France. Email: [EMAIL PROTECTED] URL: http://www.ill.eu/dif/FPSchool/ _ Programme 26/01/2009 1 General introduction to the programs of the FullProf Suite. Web site: downloading the suite and individual programs. The use of the FPS_Toolbar for accessing the programs. Consulting the manuals and documentation. 2 Use of the program WinPLOTR for visualising diffraction patterns, peak detection and peak fit, exporting background, visualisation of 3D plots, 2D detectors, etc. 3 Indexing powder diffraction patterns (with the indexing programs: DICVOL04, TREOR-90, etc). 4 Determination of propagation vectors of superstructures and incommensurate magnetic structures. Programs: SuperCell and k_Search. Practical session Format of diffraction pattern files, superposition of diffraction patterns using a common scattering variable (Q-space, d-space, s-space) when the original diffraction patterns are in 2theta-space or time-of-flight-space. How to save selected peaks and/or background for indexing programs. Running the programs from the FPS_Toolbar or from WinPLOTR. The use of EdPCR and text editors. Importing CIF files. 27/01/2009 5 Introduction to the mathematical description of powder diffraction patterns. Peak shapes. Instrumental resolution of constant wavelength and time-of-flight neutron powder diffractometers. Sample contribution to broadening (microstructure). 6 Refinement of powder diffraction patterns without structural model. Pawley and Le Bail methods. Limitations and pitfalls. 7 Ab-initio structure determination using powder diffraction. Direct methods (XLENS), real-space methods (Monte Carlo and simulated annealing). Practical session Using WINPLOTR for fitting zones of the diffraction pattern. Setting up an instrumental resolution file. Using the Le Bail method for extracting integrated intensities. Preparation of integrated intensity files to be used by the simulated annealing method implemented in FullProf or for using XLENS. Simple examples of crystal structure determination. 28/01/2009 8 Introduction to the Rietveld method. The limitations of the least-squares optimisation method. Structural models: the expressions of structure factors in the case of simple crystal structures, magnetic structures, rigid-body, special form factors. Symmetry-adapted modes. Free parameters of the structural model and information contained in powder diffraction patterns. Agreement indices and graphic output. 9 Strategy for Rietveld refinements. Behaviour of the program under an excess of free parameters. The use of constraints and restraints. Inspection of the difference curve, interpretation of the different features. 10 Post-refinement calculations: Distances, angles and Bond-Valence sums (programs: Bond_Str and GBond_Str). The programs Fourier and GFourier. Visualisation of structures using FullProf Studio. Practical session Setting up an input control file for FullProf. Automatic modes of refinement. Hints and tricks. Using the simulated annealing method implemented in FullProf. Training using example files distributed within the FullProf Suite. Complete treatment of a case problem: solving and refining the crystal structure of a perovskite-like material, using x-ray and neutron diffraction data. The use of instrumental resolution function files. Combined refinements. Multi-phase refinements. 29/01/2009 (Special topic: Magnetic Structures I) 11 Magnetic structures. Description using the formalism of propagation vectors. Symmetry analysis: Magnetic Space Group and Representation theory. The magnetic Bragg intensities: magnetic interaction vector and magnetic structure factor. Polarised neutrons. Blume equations. Powder and single-crystal magnetic diffraction. Domains. 3D polarimetry. 12 Magnetic structure determination using powder diffraction. Simulated Annealing. Limitations of powder diffraction. Examples of magnetic structure determination: commensurate and incommensurate structures. Magnetic structure refinements. Sequential
RE: question on size-strain analysis - question for Fullprof users
Dear Maxim, Actually, there are no standard notations for these parameters of TCH pV. In different programs they are designated differently. Regards, Leonid --- On Thu, 11/13/08, Maxim V. Lobanov <[EMAIL PROTECTED]> wrote: > From: Maxim V. Lobanov <[EMAIL PROTECTED]> > Subject: RE: question on size-strain analysis - question for Fullprof users > To: rietveld_l@ill.fr > Date: Thursday, November 13, 2008, 1:00 PM > Dear Leonid, > thank you very much. Indeed it is not "really > simple": averaging procedure is not straightforward... > > Now a question to Fullprof users: > it seems that Fullprof is using non-standard designation > for TCH PV parameters. > I mean by standard the one which is adopted e.g. in > D.Balzar et al., JAC 37, 911 (2004) - formula 8b, > i.e. > Gamma_L = x/cos(theta) + X/cos(theta) + Y*tan(theta), i.e. > Lorentzian size broadening is given by X value. GSAS is also > using this notation. > > In the Fullprof manual it is stated that the designation is > opposite: > Gamma_L = X*tan(theta) + Y/cos(theta) > > I am curious if this is still the case, or maybe by chance > it was corrected in some recent Fullprof update? > > Sincerely, > Maxim. >
RE: question on size-strain analysis - question for Fullprof users
Dear Leonid, thank you very much. Indeed it is not "really simple": averaging procedure is not straightforward... Now a question to Fullprof users: it seems that Fullprof is using non-standard designation for TCH PV parameters. I mean by standard the one which is adopted e.g. in D.Balzar et al., JAC 37, 911 (2004) - formula 8b, i.e. Gamma_L = x/cos(theta) + X/cos(theta) + Y*tan(theta), i.e. Lorentzian size broadening is given by X value. GSAS is also using this notation. In the Fullprof manual it is stated that the designation is opposite: Gamma_L = X*tan(theta) + Y/cos(theta) I am curious if this is still the case, or maybe by chance it was corrected in some recent Fullprof update? Sincerely, Maxim. -Original Message- From: Leonid Solovyov [mailto:[EMAIL PROTECTED] Sent: Thursday, November 13, 2008 12:32 PM To: rietveld_l@ill.fr Subject: RE: question on size-strain analysis Dear Maxim, Yes, these calculations can be done for TCH pV relatively simply (not “really simply” :-). The crystal size estimations from the refined parameters of TCH pV are included, for instance, into the DDM program [www.icct.ru/eng/content/persons/Sol_LA/ddm.html] and the formulae are described in Page 12 of the DDMguide. Note, however, that these estimations are valid only for simple crystal size distributions. Best regards, Leonid --- On Thu, 11/13/08, Maxim V. Lobanov <[EMAIL PROTECTED]> wrote: > From: Maxim V. Lobanov <[EMAIL PROTECTED]> > Subject: RE: question on size-strain analysis > To: rietveld_l@ill.fr > Date: Thursday, November 13, 2008, 6:47 AM > Dear colleagues, > > I would like first to thank everybody who responded to my > question on > Gaussian size broadening. > > And now would like to ask another closely related (but > "more practical") > question: > I think the easiest way to do particle size estimate in > case when one has > mixed alpha1/alpha2 (and/or a series of similar samples) is > to do Rietveld > or Le Bail fit and estimate particle size from the refined > profile > parameters (e.g. P and X in TCH PV). > But once you have refined values for both P and X, you > easily calculate > "Lorentzian size" and "Gaussian size" - > but (citing Woodward's lecture on > size-strain analysis), > "it is not immediately clear to me how to combine > these results and get an > accurate estimate of the crystallite size (though perhaps > there may be a > good way to do this)" > Can anybody suggest such "good way"? This must be > something really simple... > > Sincerely, > Maxim. >
Fullprof School 2009
Dear all, The ILL is organising the 2nd Annual School on Advanced Neutron Diffraction Data Treatment using the FullProf Suite. The registration will be open the next October 10th and we would like to invite you to submit candidatures and to give the maximum diffusion in your institutes. Those interested can find more information in the ILL web site: http://www.ill.eu/news-events/events/ Many thanks in advance for helping diffusing this information. Best regards, Gabriel Cuello on behalf of the Organising Committee -- Gabriel J. Cuello Diffraction Group Institut Laue-Langevin 6, Rue Jules Horowitz, B.P.156 38042 Grenoble Cedex 9, France Tel: +33 (0)4.76.20.76.97 Fax: +33 (0)4.76.20.76.48 e-mail: [EMAIL PROTECTED] web: www.ill.fr/dif/ -- FullProf School-2009, 26-30 January, 2009 Chair: Juan Rodríguez-Carvajal Co-chairs: Marie-Hélène Lemée-Cailleau, Gabriel Cuello Scientific scope Precise crystallography has significantly contributed to the success and recent developments in materials science, solid state physics and chemistry. Among the available programs for diffraction data analysis, the FULLPROF SUITE is one of the most widely used packages by the scientific community working in these fields. By creating a regular school on the FULLPROF SUITE, our aim is to contribute directly to the training of the upcoming generation of scientists. These intensive, hands-on, schools are focus on the analysis of diffraction data with the FULLPROF SUITE and concern heterogeneous data coming from powders, single crystals, X-rays and time-of-flight neutron diffraction. FPSchool-2009 will focus on the analysis of magnetic diffraction data: symmetry analysis, magnetic structure determination by simulated annealing, refinement of magnetic data as a function of temperature and refinement of single crystal data. It will take place at the Institut Laue-Langevin and will be open to no more than 25 participants. Lectures The school will last 5 days: three days dedicated to general applications plus two days dedicated to a specialised topic that will change each year. In 2009 the school will be mainly devoted to magnetic diffraction. Theoretical introductory lectures (max. 1 hour/lecture) will be followed by hands-on practical computing sessions. The afternoon will be mostly dedicated to practical sessions.
Re: Fullprof on mac OSX
Yes! I got the GUI working! What I did was create the folder: /usr/OpenMotif-2.1.32-22i/lib/ Then I created a symbolic link to the real libXm.3.dylib as follows: Sudo ln s /sw/lib/libXm.3.dylib /usr/OpenMotif-2.1.32-22i/lib/libXm.3.dylib Andrew On 8/1/08 3:26 PM, "Andrew Payzant" <[EMAIL PROTECTED]> wrote: > Joost, > > I have essentially the same problem. I installed OpenMotif using Fink, so it > is in /sw/bin (different from using DarwinPorts). > > For some reason the GUI programs are looking for the libXm.3.dylib in that > speciic (and in our two cases, non-existent) folder /usr/OpenMotif-2.1.32-22i/ > > I figure I need to either install OpenMotif in /usr, or set a symlink there > pointing to the Fink installation. Or maybe we have to request that the > FullProf site maintainers redo the compilation. Anyone have any ideas? > > Andrew > > On 7/30/08 4:48 AM, "Joost van Duijn" <[EMAIL PROTECTED]> wrote: > >> Hi all, >> >> I have installed the latest version mac version of fullprof on my macbook >> (running the latest OSX version,10.5.4) and while fp2k etc work all the GUI >> programs (like winlotr-2006) do not, giving the following error: >> >> bash-3.2$ winplotr-2006 >> dyld: Library not loaded: /usr/OpenMotif-2.1.32-22i/lib/libXm.3.dylib >> Referenced from: /Applications/Rietveld/Fullprof_Suite/winplotr-2006 >> Reason: image not found >> >> According to the installation instructions on the Fullprof website this >> indicates that I need to install Openmotif 2.2 or 2.3. I tried to install >> Openmotif using darwinports, however while it appears to install it >> afterwards I get the same error message. I am not a mac expert and I was >> wondering if anybody else has come across this problem and if so how did they >> fix it. >> >> Thanks in advance for your help. >> >> Regards, >> >> Joost >> >> --- >> Dr. Joost van Duijn >> Dept. Quimica Inorganica I. >> Facultad de Ciencias Quimicas. >> Universidad Complutense de Madrid. >> Av. Complutense s/n >> 28040 Madrid, Spain >> Email: [EMAIL PROTECTED] >> tel: (+34) 913945222 >> >> >> >> >> Not happy with your email address? >> Get the one you really want <http://uk.docs.yahoo.com/ymail/new.html> - >> millions of new email addresses available now at Yahoo! >> <http://uk.docs.yahoo.com/ymail/new.html> -- E. Andrew Payzant Senior R&D Staff Member High Temperature Materials Laboratory Oak Ridge National Laboratory 1 Bethel Valley Road PO Box 2008, MS 6064 Building 4515, Room 113 Oak Ridge, TN, 37831-6064 ph: (865) 574-6538 FAX: (865) 574-3940 web: <http://html.ornl.gov/dtpgrp/staff/payzant.html>
Re: Fullprof on mac OSX
Joost, I have essentially the same problem. I installed OpenMotif using Fink, so it is in /sw/bin (different from using DarwinPorts). For some reason the GUI programs are looking for the libXm.3.dylib in that speciic (and in our two cases, non-existent) folder /usr/OpenMotif-2.1.32-22i/ I figure I need to either install OpenMotif in /usr, or set a symlink there pointing to the Fink installation. Or maybe we have to request that the FullProf site maintainers redo the compilation. Anyone have any ideas? Andrew On 7/30/08 4:48 AM, "Joost van Duijn" <[EMAIL PROTECTED]> wrote: > Hi all, > > I have installed the latest version mac version of fullprof on my macbook > (running the latest OSX version,10.5.4) and while fp2k etc work all the GUI > programs (like winlotr-2006) do not, giving the following error: > > bash-3.2$ winplotr-2006 > dyld: Library not loaded: /usr/OpenMotif-2.1.32-22i/lib/libXm.3.dylib > Referenced from: /Applications/Rietveld/Fullprof_Suite/winplotr-2006 > Reason: image not found > > According to the installation instructions on the Fullprof website this > indicates that I need to install Openmotif 2.2 or 2.3. I tried to install > Openmotif using darwinports, however while it appears to install it afterwards > I get the same error message. I am not a mac expert and I was wondering if > anybody else has come across this problem and if so how did they fix it. > > Thanks in advance for your help. > > Regards, > > Joost > > --- > Dr. Joost van Duijn > Dept. Quimica Inorganica I. > Facultad de Ciencias Quimicas. > Universidad Complutense de Madrid. > Av. Complutense s/n > 28040 Madrid, Spain > Email: [EMAIL PROTECTED] > tel: (+34) 913945222 > > > > > Not happy with your email address? > Get the one you really want <http://uk.docs.yahoo.com/ymail/new.html> - > millions of new email addresses available now at Yahoo! > <http://uk.docs.yahoo.com/ymail/new.html> -- E. Andrew Payzant Senior R&D Staff Member High Temperature Materials Laboratory Oak Ridge National Laboratory 1 Bethel Valley Road PO Box 2008, MS 6064 Building 4515, Room 113 Oak Ridge, TN, 37831-6064 ph: (865) 574-6538 FAX: (865) 574-3940 web: <http://html.ornl.gov/dtpgrp/staff/payzant.html>
Fullprof on mac OSX
Hi all, I have installed the latest version mac version of fullprof on my macbook (running the latest OSX version,10.5.4) and while fp2k etc work all the GUI programs (like winlotr-2006) do not, giving the following error: bash-3.2$ winplotr-2006 dyld: Library not loaded: /usr/OpenMotif-2.1.32-22i/lib/libXm.3.dylib Referenced from: /Applications/Rietveld/Fullprof_Suite/winplotr-2006 Reason: image not found According to the installation instructions on the Fullprof website this indicates that I need to install Openmotif 2.2 or 2.3. I tried to install Openmotif using darwinports, however while it appears to install it afterwards I get the same error message. I am not a mac expert and I was wondering if anybody else has come across this problem and if so how did they fix it. Thanks in advance for your help. Regards, Joost --- Dr. Joost van Duijn Dept. Quimica Inorganica I. Facultad de Ciencias Quimicas. Universidad Complutense de Madrid. Av. Complutense s/n 28040 Madrid, Spain Email: [EMAIL PROTECTED] tel: (+34) 913945222 __ Not happy with your email address?. Get the one you really want - millions of new email addresses available now at Yahoo! http://uk.docs.yahoo.com/ymail/new.html
Issues with CODFILn.hkl in Fullprof
Dear All, I wonder if anyone is using Fullprof option to create file CODFILn.hkl where n is a phase number. If you do (as I did for magnetic phase), there seems to be a problem with some values written to this file and I couldn't find any previous information that it may happen. 1. You may find there incorrect multiplicities of some peaks (satellites in my case) and some peaks will be missing. This happens for reflections like 551 and 711, which coincide in d-spacing in cubic groups. In my case the satellites of 711 have incorrect multiplicity h k l n Mult 7 1 1 2 24 7 1 1 1 24 while it should be 16 like in 9 1 1 2 16 and the satellites of 551 are absent. They are "incorporated" into 711s. This is also present in tetragonal setting eg. for 431 and 501. I haven't check further but it looks like all d-spacing coincidences may be affected. This does NOT affect the refinement since all peaks and multiplicities are correctly written into other files (CODFIL.hkl, *.out). 2. The CODFILn.hkl may be configured to contain F2 but for some unknown reason they are multiplied by the multiplicity of reflection. This creates confusion since they are still called F2. Here's the example. First correct output to CODFIL.hkl CODFIL.hkl h k lMult sinT/lamb2T Fwhm F2 sf2 0 0 0 1 0.021164.8519 0.2236182.9620. 0 0 0 1 0.021164.8519 0.2236182.9620. -1 -1 1 2 0.07235 16.6406 0.2236110.6350. -1 1 1 2 0.07235 16.6406 0.2236110.6350. 1 -1 1 2 0.07235 16.6406 0.2236110.6350. 1 1 1 2 0.07235 16.6406 0.2236110.6350. And the same section in CODFILn.hkl (this is from simulation of magnetic phase so F2(0bs)=F2(calc)). CODFILn.hkl h k l n Mult F2(obs) F2(calc) 0 0 0 22 165.925 165.925 1 1 1 2842.54142.541 I would expect the Mult to be present in the intensity but not in the F2 (can it be still called F2?). Anyway, the FP manual says that the files CODFILn are optional but in case someone else is using it - be aware of those problems. When I looked through the rietveld_l archive, I found similar issue reported for CODFIL.fou files by Armel Le Bail on 17th May 1999. http://www.mail-archive.com/rietveld_l@ill.fr/msg00443.html Is this the same "Bug or not bug", just for different file? Best Pawel -- dr Pawel Zajdel Division of Physics of Crystals Institute of Physics University of Silesia Uniwersytecka 4 40-007 Katowice (currently on a leave but back soon!)
Re: fullprof on suse 10.2? [SEC=UNCLASSIFIED]
Hi, > who has experience getting fullprof running on openSUSE linux 10.2? > > I get the following error: > > p0126n: /install/fullprof> uname -a > Linux p0126n 2.6.18.2-34-default #1 SMP Mon Nov 27 11:46:27 UTC 2006 i686 > i686 i386 GNU/Linux p0126n: /install/fullprof> ./fp_studio > ./fp_studio: error while loading shared libraries: libfj9i6.so.1: cannot > open shared object file: No such file or directory p0126n: > /install/fullprof> I second that question - apparently "fp_studio" needs some Lahey fortran library. I have that problem too on a Mandriva 2008.1 distribution... The other executables (wfp2k etc..) do not seem to have that linking problem though ? Was there a mistake in the linking of fp_studio ? apparently there has been some work on the linking of the programs (see http://www.ill.eu/sites/fullprof/php/Fullprof_News_2008.htm#2007) That's with the "FullProf_Suite_May08_Lin.tgz" package. -- Vincent Favre-Nicolin http://vincefn.net Université Joseph Fourier http://www.ujf-grenoble.fr CEA/ Institut Nanosciences & Cryogénie http://inac.cea.fr ObjCryst & Fox http://objcryst.sourceforge.net
fullprof on suse 10.2? [SEC=UNCLASSIFIED]
Hello all, who has experience getting fullprof running on openSUSE linux 10.2? I get the following error: p0126n: /install/fullprof> uname -a Linux p0126n 2.6.18.2-34-default #1 SMP Mon Nov 27 11:46:27 UTC 2006 i686 i686 i386 GNU/Linux p0126n: /install/fullprof> ./fp_studio ./fp_studio: error while loading shared libraries: libfj9i6.so.1: cannot open shared object file: No such file or directory p0126n: /install/fullprof> cheers, klaus-dieter. -- Dr. Klaus-Dieter Liss Senior Research Fellow The Bragg Institute, ANSTO PMB 1, Menai, NSW 2234, Australia New Illawarra Road, Lucas Heights T: +61-2-9717+9479 F: +61-2-9717+3606 M: 0419 166 978 E: [EMAIL PROTECTED] http://www.ansto.gov.au/bragg/science/scientific_projects/thermomecpro.html private: http://liss.freeshell.org/ France: (2.-7.6.08 + 22.-29.6.08) T: +33 - (0)6 37 22 60 62 Germany: (7.-21.6.08) T: +49 (0)163 920 6139
RE: Sequence for varying parameters in FullProf
> You might want to have a read of this paper... Or else you could read the Fullprof manual :-) on http://www.ill.eu/sites/fullprof/php/tutorials.html in particular the chapter on "The Rietveld Method in Practice" which is good advice whatever Rietveld program you use. To quote: " Use the best possible starting model: this can be easily done for background parameters and lattice constants. In some cases, in particular when the structural model is very crude, it is advisable to analyse first the pattern with the profile matching method in order to determine accurately the profile shape function, background and cell parameters before running the Rietveld method. Do not start by refining all structural parameters at the same time. Some of them affect strongly the residuals (they must be refined first) while others produce only little improvement and should be held fixed till the latest stages of the analysis. Before you start, collect all the information available both on your sample (approximate cell parameters and atomic positions) and on the diffractometer and experimental conditions of the data measurement: zero-shift and resolution function of the instrument, for instance. Then a sensible sequence of refinement of a crystal structure is the following: 1. Scale factor. 2. Scale factor, zero point of detector , 1rst background parameter and lattice constants. In case of very sloppy background, it may be wise to actually refine at least two background parameters, or better fix the background using linear interpolation between a set of fixed points provided by user. 3. Add the refinement of atomic positions and (eventually) an overall Debye-Waller factor, especially for high temperature data. 4. Add the peak shape and asymmetry parameters. 5. Add atom occupancies (if required). 6. Turn the overall temperature factor into individual isotropic thermal parameters. 7. Include additional background parameters (if background is refined). 8. Refine the individual anisotropic thermal parameters if the quality of the data is good enough. 9. In case of constant wavelength data, the parameters Sycos and/or Sysin to correct for instrumental or physical aberrations with a COS or SIN angular dependence. 2θ 10. Microstructural parameters: size and strain effects. In all cases, it is essential to plot frequently the observed and experimental patterns. The examination of the difference pattern is a quick and efficient method to detect blunders in the model or in the input file controlling the refinement process." __ Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE <[EMAIL PROTECTED]> +33.476.98.41.68 http://www.NeutronOptics.com/hewat __
Re: Sequence for varying parameters in FullProf
Also FullProf manual (comes with the program) gives suggestions about the sequence. -Markus -- Markus Valkeapaa Department of Chemistry Helsinki University of Technology P.O. Box 6100, FI-02150 TKK Office B206 tel. +358 9 451 2596, +358 44 290 2515 fax. +358 9 462 373 email [EMAIL PROTECTED] -- Palash Manna kirjoitti: Hi all, I am a newcommer in this field. Recently, I have started refining X-ray and Neutron data of Perovskite material using FullProf. I would like to know about the sequence for varying different parameters (like Biso, Bov, a, b, c, scale, zero shift, etc) and also, the logic behind the sequence. Thanks in advance and regards,
RE: Sequence for varying parameters in FullProf
You might want to have a read of this paper: McCusker, L. B., Von Dreele, R. B., Cox, D. E., Louër, D. & Scardi, P. 1999, 'Rietveld Refinement Guidelines', Journal of Applied Crystallography, vol. 32, no. 1, pp. 36-50. Cheers Matthew Matthew Rowles CSIRO Minerals Box 312 Clayton South, Victoria AUSTRALIA 3169 Ph: +61 3 9545 8892 Fax: +61 3 9562 8919 (site) Email: [EMAIL PROTECTED] -Original Message- From: Palash Manna [mailto:[EMAIL PROTECTED] Sent: Tuesday, 27 May 2008 14:16 To: rietveld_l@ill.fr Subject: Sequence for varying parameters in FullProf Hi all, I am a newcommer in this field. Recently, I have started refining X-ray and Neutron data of Perovskite material using FullProf. I would like to know about the sequence for varying different parameters (like Biso, Bov, a, b, c, scale, zero shift, etc) and also, the logic behind the sequence. Thanks in advance and regards, -- Mr. Palash Kumar Manna Junior Research Fellow, Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085
