RE: Request for advice/help to get a diffractometer
Dear Simon and team, My recollection (from 20+ years ago) is that MDI (https://www.materialsdata.com/) had a business in creating new digital interfaces to old analogue instruments, such as the digitization of data from old analogue diffractometers that were originally designed to collected output on a strip chart recorder. It is possible that this problem fits within their expertise. Best wishes, Peter Professor Chemist Dept. of Chemistry Dept. of Chemistry Stony Brook University Brookhaven National Laboratory Stony Brook, NY 11794-3400 Upton, NY 11973-5000 Office: 447 Grad. ChemistryOffice: Bldg 555, Rm 340 Phone: (631)632-7796 Phone: (631)344-7689 Fax: (631)632-7960 Fax: (631)344-5815 Web page: https://sites.google.com/a/stonybrook.edu/pgk/home<https://urldefense.proofpoint.com/v2/url?u=https-3A__sites.google.com_a_stonybrook.edu_pgk_home&d=DwMFaQ&c=aTOVZmpUfPKZuaG9NO7J7Mh6imZbfhL47t9CpZ-pCOw&r=BX8us55AyPAIC_WBilHRkA&m=Ct0KZCwEwpWRcA5CUercOpxFrSByRm-qocG1lq-PEZc&s=joWXazAAemA3JtxXYrqXryS48Uko6JW70pfW7PzQSWc&e=> From: rietveld_l-requ...@ill.fr On Behalf Of Simon Billinge Sent: Tuesday, July 4, 2023 6:40 AM To: Rietveld Subject: Request for advice/help to get a diffractometer Dear members or the Rietveld list, I am sending this on behalf of colleagues in Africa. I have invited them to join the list themselves. Below is their request. We are a solar energy materials group at the Masinde Muliro University of Science and Technology (MMUST) situated in the western part of Nairobi in Kenya. We have a powder diffractometer in our lab that is currently not functioning and we were wondering whether anyone on the list might have some experience and could offer advice or help. The details of the instrument are: Company name: Angstrom advanced Inc. ADX-2700 X-RAY DIFFRACTOMETER MODEL: ADX-2700 SERIAL NUMBER: XTDS-228765 BUILD DATE: 7/2/2015 Basically the issue is it turns on, but Software in the interfaced computer does not communicate with the main XRD machine. The diffractometer turns on well but has never worked since 2017 when it was bought. Since it cannot communicate with the software, it does not work in its current situation in principle. The machine was diagnosed in 2018 with the suggestion that the motherboard may have been damaged by rodents. We do not have any maintenance contract (nor any funds to support one). If anyone has any advice or help to try to get it going we would be very grateful. Simon Billinge on behalf of: Gloria Isendi (Physics PhD Student), Celline Omondi (Physics Lecturer), Miller Shatsala (Physics PhD student), Victor Odari (Physics lecturer), Patrick Tonui (Physics Lecturer), Henry Wafula Barasa (Physics Senior Lecturer), Boniface Ndinya (Associate Professor) Maxwell Mageto (Senior lecturer and Chair Department Physics). PS, we also have a similar issue with an SEM from the same manufacturer in case anyone can help with that too: The SEM turns on well but does not work too. Initially it was diagnosed to lack filaments. -- Simon Billinge Professor, Columbia University ++ 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/ ++
Request for advice/help to get a diffractometer
Dear members or the Rietveld list, I am sending this on behalf of colleagues in Africa. I have invited them to join the list themselves. Below is their request. We are a solar energy materials group at the Masinde Muliro University of Science and Technology (MMUST) situated in the western part of Nairobi in Kenya. We have a powder diffractometer in our lab that is currently not functioning and we were wondering whether anyone on the list might have some experience and could offer advice or help. The details of the instrument are: Company name: Angstrom advanced Inc. ADX-2700 X-RAY DIFFRACTOMETER MODEL: ADX-2700 SERIAL NUMBER: XTDS-228765 BUILD DATE: 7/2/2015 Basically the issue is it turns on, but Software in the interfaced computer does not communicate with the main XRD machine. The diffractometer turns on well but has never worked since 2017 when it was bought. Since it cannot communicate with the software, it does not work in its current situation in principle. The machine was diagnosed in 2018 with the suggestion that the motherboard may have been damaged by rodents. We do not have any maintenance contract (nor any funds to support one). If anyone has any advice or help to try to get it going we would be very grateful. Simon Billinge on behalf of: Gloria Isendi (Physics PhD Student), Celline Omondi (Physics Lecturer), Miller Shatsala (Physics PhD student), Victor Odari (Physics lecturer), Patrick Tonui (Physics Lecturer), Henry Wafula Barasa (Physics Senior Lecturer), Boniface Ndinya (Associate Professor) Maxwell Mageto (Senior lecturer and Chair Department Physics). PS, we also have a similar issue with an SEM from the same manufacturer in case anyone can help with that too: The SEM turns on well but does not work too. Initially it was diagnosed to lack filaments. -- Simon Billinge Professor, Columbia University ++ 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: Request for help for anyone who happens to have a copy of the AIP volume Neutron Scattering from 1981
Hi Martin I've got access! What do you want? Matthew On Thu, 11 Nov 2021 at 10:34, Martin Dove wrote: > Hello > > Does anyone on this list have a copy of, or easy access to, the 1981 AIP > Conference Proceedings 89 entitled Neutron Scattering, from a conference in > 1981. > > I can’t get hold of a copy, at least yet not legally, but I would like to > get hold of three numbers from one paper in this journal. > > If anyone can I help I would be most grateful. > > Best wishes > > Martin Dove++ > 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: Help for analysis strain using GSAS？
Because my mathematics background is very weak, maybe it is difficult for me to understand on those functions describing the strain. Thanks everyone, and I will try my best to catch it. Thanks all again! Happy new year! Best regards, Daxu From: Daxu Liu To: RIETVELD_L Distribution List Sent: Monday, December 19, 2016 8:45 PM Subject: Help for analysis strain using GSAS？ Hi, everyone, Someone can supply some information on analyzing strain using GSAS? Because one of the reviewers asked me to determine the stain of biogenic calcite, however I don't know how to analyze the refinement data to obtain the strain. I wonder whether the resolution of conventional Bragg-Brentano X-ray diffratometer is able to determine the strain. I know GSAS does describe the strain using some functions for conventional XRPD data. How to output the corresponding data to calculate the strain. Best regrads, Daxu ++ 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: Help for analysis strain using GSAS？
I am not an expert on strain analysis, but can offer a few comments. The first is that GSAS-II is way better for this than GSAS/EXPGUI for the simple reason that it decouples the instrumental broadening (which should be determined from a standard) from the sample-depended terms (size/microstrain) and offers a three-level approach to the model (isotropic/uniaxial/full-blown-Stephens-expansion) which is also nice. The values for these broadenings are expressed as a function of the peak widths (delta d/d or equivalently delta Q/Q, no units). As to what one can do with a lab instrument: usually one wants to separate size broadening from strain broadening (unless the former can be ruled out); this requires data over a wide angular range. This depends on the scattering from the sample as well as the instrument. Likewise, it is very hard to discern small broadening values affecting peaks that are already broad from a low resolution instrument — so it depends on your project and is very hard to say much on a general basis. Brian On Dec 19, 2016, at 6:45 AM, Daxu Liu mailto:daxu...@yahoo.com>> wrote: Hi, everyone, Someone can supply some information on analyzing strain using GSAS? Because one of the reviewers asked me to determine the stain of biogenic calcite, however I don't know how to analyze the refinement data to obtain the strain. I wonder whether the resolution of conventional Bragg-Brentano X-ray diffratometer is able to determine the strain. I know GSAS does describe the strain using some functions for conventional XRPD data. How to output the corresponding data to calculate the strain. Best regrads, Daxu ++ 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/ ++
Re: Help for analysis strain using GSAS？
Dear Daxu, You can find this information in GSAS Manual (the file GSAS Manual.pdf is included in the distribution of GSAS and should be available for download from APS web site that is currently not available, at least from my place, I can e-mail it privately if you don´t have it). In short, both U in Cagliotti's Gaussian FWHM or Y in Lorentzian broadening equations have a behavior with 2theta compatible with strain broadening. You'll need a decent quality powder pattern to refine one or both of the parameters, substract the instrumental contribution to U and/or Y and calculate the sample contribution. But, as the many experts in the list will warn, this is just a simple and possibly inadequate approximation of your sample that should have complexities not necessarily accountable by the model in the software, so care should be taken in making strong assumption based on these numbers. There are other Rietveld refinement software pieces that are devoted to modelling these kind of sample contributions that you may explore. But the results will also depend a lot on your data and the complexity of the sample so you should be careful. Best luck Leo 2016-12-19 9:45 GMT-03:00 Daxu Liu : > Hi, everyone, > > Someone can supply some information on analyzing strain using GSAS? > Because one of the reviewers asked me to determine the stain of biogenic > calcite, however I don't know how to analyze the refinement data to obtain > the strain. I wonder whether the resolution of conventional Bragg-Brentano > X-ray diffratometer is able to determine the strain. I know GSAS does > describe the strain using some functions for conventional XRPD data. How to > output the corresponding data to calculate the strain. > > > Best regrads, Daxu > > ++ > 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/ ++
Help for analysis strain using GSAS？
Hi, everyone, Someone can supply some information on analyzing strain using GSAS? Because one of the reviewers asked me to determine the stain of biogenic calcite, however I don't know how to analyze the refinement data to obtain the strain. I wonder whether the resolution of conventional Bragg-Brentano X-ray diffratometer is able to determine the strain. I know GSAS does describe the strain using some functions for conventional XRPD data. How to output the corresponding data to calculate the strain. Best regrads, Daxu ++ 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: HELP to find a replacement part for an old Philips Open Eulerian Cradle
Hello, I suggest you contact Robert Clayton at RDS X-ray and see if they have anything. website: http://www.rdsxray.com/ [http://www.rdsxray.com/s/img/emotionheader.jpg]<http://www.rdsxray.com/> RDS Instruments & Electronics - Home<http://www.rdsxray.com/> www.rdsxray.com RDS Instruments & Electronics was created out of the need for cost effective field service for the Philips and PANalytical product lines. We have a staff with over 75 ... email: robertclay...@rdsxray.com Lindsay From: rietveld_l-requ...@ill.fr on behalf of Leopoldo Suescun Sent: Tuesday, October 4, 2016 11:47:58 AM To: Daniel Ariosa; rietveld_l@ill.fr Subject: HELP to find a replacement part for an old Philips Open Eulerian Cradle Dear Colleagues, Sorry for the non-rietveld question but I guess someone in this list may be of help. A colleague in Montevideo is struggling to put to work a perfectly functional Philips Open Eulerian Cradle due to a problem with a communications interfase card. Apparently card PW3710 mpd control interfase is broken and he has no replacement or card map to repair it. 16-BIT CPU2-CARD 4022 332 8639[1] a (b) c d e f . . . Is anyone aware of such a card in a similar instrument that could either provide with information about, donate or sell to my colleague. Any help is very much appreciated, With best regards, Leo El 4 de octubre de 2016, 10:41, Daniel Ariosa mailto:dari...@fing.edu.uy>> escribi?: Leo, Estoy trancado hace meses por no poder usar el "Open eulerian cradle" para textura por tener una falla en la comunicaci?n de los motores con el pc. Todo ocurri? cuando el ?ltimo apag?n en que se nos quem? la fuente, y despu?s de repararla vimos que esa placa tambi?n estaba da?ada. En el manual no est?n los planos de esa placa y no damos pie con bola. Escrib? reiteradas veces a Panalytical (los que heredaron de Philips lo de la difracci?n) y no me dan la m?nima pelota. Como el aparato lo adquir? en Suiza (comprado en Holanda) en 1987, ... est? dif?cil que me den alguna bola. Se me ocurri? tirar una botella al agua a trav?s de la red por si alguno puede tener un aparato en desuso y me pueda tirar con la placa (la compro), o con un plano del circuito correspondiente si es que alguien lo tiene. Como vos est?s super-conectado con la red regional y la mundial, te pedir?a de distribuir lo m?s ampliamente posible este pedido de ayuda. Perdon? el embole, pero ya no sabemos que hacer. Te mando fotos del goni?metro abierto, de la interfase y de la placa que estoy buscando. Los datos de la placa son: Placa electr?nica del PW3710 mpd control (interfase goni?metro - pc) de un PHILIPS OPEN EULERIAN CRADLE. Es la que comunica con el PC y dice lo siguiente: 16-BIT CPU2-CARD 4022 332 8639[1] a (b) c d e f . . . Gracias de antemano. Un abrazo, Daniel Dr. Daniel Ariosa Director del Instituto de F?sica, Facultad de Ingenier?a Universidad de la Rep?blica Montevideo, Uruguay Tel.: +598-2-711 09 05 Fax.: +598-2-711 16 30 dari...@fing.edu.uy<mailto:dari...@fing.edu.uy> -- Dr. Leopoldo Suescun Prof. Agr (Assoc. Prof.) de F?sica Tel: (+598) 29290705/29249859 Cryssmat-Lab./C?tedra de Fisica/DETEMA Fax: (+598) 29241906* Facultad de Quimica, Universidad de la Republica. Montevideo, Uruguay Ahora la cristalograf?a importa m?s (www.iucr.org<http://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/ ++
HELP to find a replacement part for an old Philips Open Eulerian Cradle
Dear Colleagues, Sorry for the non-rietveld question but I guess someone in this list may be of help. A colleague in Montevideo is struggling to put to work a perfectly functional Philips Open Eulerian Cradle due to a problem with a communications interfase card. Apparently card PW3710 mpd control interfase is broken and he has no replacement or card map to repair it. 16-BIT CPU2-CARD 4022 332 8639[1] a (b) c d e f . . . Is anyone aware of such a card in a similar instrument that could either provide with information about, donate or sell to my colleague. Any help is very much appreciated, With best regards, Leo El 4 de octubre de 2016, 10:41, Daniel Ariosa escribió: > > Leo, > > Estoy trancado hace meses por no poder usar el "Open eulerian cradle" para > textura por tener una falla en la comunicación de los motores con el pc. > > Todo ocurrió cuando el último apagón en que se nos quemó la fuente, y > después de repararla vimos que esa placa también estaba dañada. En el > manual no están los planos de esa placa y no damos pie con bola. Escribí > reiteradas veces a Panalytical (los que heredaron de Philips lo de la > difracción) y no me dan la mínima pelota. Como el aparato lo adquirí en > Suiza (comprado en Holanda) en 1987, ... está difícil que me den alguna > bola. > > Se me ocurrió tirar una botella al agua a través de la red por si alguno > puede tener un aparato en desuso y me pueda tirar con la placa (la compro), > o con un plano del circuito correspondiente si es que alguien lo tiene. > Como vos estás super-conectado con la red regional y la mundial, te pediría > de distribuir lo más ampliamente posible este pedido de ayuda. Perdoná el > embole, pero ya no sabemos que hacer. > > Te mando fotos del goniómetro abierto, de la interfase y de la placa que > estoy buscando. > > Los datos de la placa son: > Placa electrónica del *PW3710* *mpd control* (interfase goniómetro - pc) > de un *PHILIPS OPEN EULERIAN CRADLE.* > Es la que comunica con el PC y dice lo siguiente: > 16-BIT CPU2-CARD > 4022 332 8639[1] > a (b) c d e f . . . > > Gracias de antemano. > Un abrazo, > Daniel > > Dr. Daniel Ariosa > Director del Instituto de Física, > Facultad de Ingeniería > Universidad de la República > Montevideo, Uruguay > Tel.: +598-2-711 09 05 > *Fax.: +598-2-711 16 30* > dari...@fing.edu.uy > > -- 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/ ++
HELP
++ 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: Help
Hi, This may help a little. Gili [cid:image003.png@01C98092.6937E0A0] --- Dr. Gili Cohen Taguri Head of XRD Lan Bar Ilan Institute of Nanotechnology and Advanced Materials (BINA) Bar Ilan University Ramat Gan 52900 Israel Tel. 03-5314531 www.nano.biu.ac.il<http://www.nano.biu.ac.il/> From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf Of Rachid Abkar Sent: Friday, June 10, 2016 9:19 PM To: rietveld_l@ill.fr Subject: Help Hi everybody, I need please the space group, lattice parameter and atomic position for both Sr2TeO4 and Ba2TeO5 Thank you. RACHID PDF Card - Ba2 Te O5 - 00-025-1470.pdf Description: PDF Card - Ba2 Te O5 - 00-025-1470.pdf ++ 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: Help
On 10 June 2016 at 20:18, Rachid Abkar wrote: > I need please the space group, lattice parameter and atomic position for > both Sr2TeO4 and Ba2TeO5 I don't know about those stoichiometries :-) but these papers might get you started: *"Sr Te O6 and Ba Te O6: Double perovskites with pronounced superstructures."* Stoeger, B.;Weil, M.;Zobetz, E. (2010) Zeitschrift fuer Kristallographie 225, 125-138 <https://www.researchgate.net/publication/244748863_Sr3TeO6_and_Ba3TeO6_Double_perovskites_with_pronounced_superstructures> *"Structure de Sr Te O4 sur monocristal. Organisation de structures comportant des empilements de chaines (Te O4)n. Dimorphisme de Na2TeO4"* Lapasset, J.;Moret, J. (1985) Acta Crystallographica C41, 1558-1562 <http://scripts.iucr.org/cgi-bin/getarticleid?issn=0108-2701&volume=41&fpage=1558&details=yes> __ * 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/ ++
Help
Hi everybody, I need please the space group, lattice parameter and atomic position for both Sr2TeO4 and Ba2TeO5 Thank you. *RACHID* ++ 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 Your Help in Structure Refinement
Dear All, Hope my e-mail finds you well. I am a beginner in Rietveld Analysis and I am working on structure refinement of my powder diffraction data. For structure refinement of my XRD data ( taken from pure ZnO powder) what I realized is, I should perform a Pawley refinement. It actually gives me some refined lattice parameters that I have to use them in the next step i.e refining the atomic positions. Therefore, I am under the assumption that once I performe a pawley refinement, then I have to save it as an input file to use in the lunch mode. right? One of my basic questions ( sorry if it is too basic) is that when I want to start refining the atomic positions, should I already create the rigid body myself in the editor section of the TOPAS? or it will be created by its own when I use my Pawley refinement results in the lunch mode? If I need to create the rigid body myself, then how can I make the created rigid body to be refined when I start the refinement in TOPAS? I was wondering if any of you could explain how to take the last step i.e refining the general atomic positions using my previous pawley refinement results. Thanks in advance, Sirous. -- *Sirous Khabbaz Abkenar* *Ph.D. Student, Materials Science & Engineering,* *Faculty of Engineering and Natural Sciences,* *Sabanci University,* *Tuzla, Istanbul, 34956 Turkey* *khabbazabke...@sabanciuniv.edu * *Tell: +90 507 094 7291 <%2B90%20507%20094%207291>* ++ 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: Help in using RIETAN-FP
Dear Dr. Pawel Zajdel, Thanks for the help. However, I find it easier to copy the batch file to the *.ins and *.int folder and just run it with >RIETAN-FP.bat "*.ins file name" Rravi. G, IITM, IND. On Thu, Nov 27, 2014 at 8:01 PM, Paweł Zajdel wrote: > Dear Ravi, > > 1. Which version of Rietan-FP are you trying to run? I have rather old one > 2.17. > > 2. I have downloaded 2.4X and my "old" 2.17 ins files need corrections > but as I said it is better to prepare a new one on the basis of templates > from the examples. It does not have dd2 or dd3.bat files, so you must have > an older one. > > 3. I always copy an adapted version of rietan-fp.bat to each project > folder. Then you just need to double click on it to run the refinement. It > is easier for me. The disadvantage (or an advantage depending how you look > at it) is that you have to change each *.bat to match the name of the > *.ins. For example if you have test.ins. > REM contents of the batch file > SET LOCINS=. > REM change test to match your ins file > SET SAMPLE=test > REM set up your path here and a viewer or put them in system environment > SET RIETAN=Z:\opt\RIETAN_VENUS\ > SET PATVIEWER=%RIETAN%\RIETVIEW.EXE > REM adapt change directory (cd or chdir) command for your OS > IF "%OS%" == "Windows_NT" CHDIR /D "%LOCINS%" > REM Leave only the part you want for 32 or 64bit. the line below is for > 32bit > "%RIETAN%\RIETAN.exe" "%SAMPLE%.ins" "%SAMPLE%.int" "%SAMPLE%.bkg" > "%SAMPLE%.itx" "%SAMPLE%.hkl" "%SAMPLE%.xyz" "%SAMPLE%.fos" "%SAMPLE%.ffe" > "%SAMPLE%.fba" "%SAMPLE%.ffi" "%SAMPLE%.ffo" "%SAMPLE%.vesta" > "%SAMPLE%.plt" "%SAMPLE%.gpd" | "%RIETAN%\Commands\tee.exe" "%SAMPLE%.lst" > REM Plotting part goes below if you need it. > > 4. I would split the refinement into two parts. > Run Rietan-FP first. Check if the refinement is OK. > Run orffe.bat also from the project folder. > > 5. As for the duration question I cannot help much except that I have > roughly the same execution times for 32 and 64bit versions. > Running a-MnO2 example with Rietan-FP 2.41 (batch file as above) on > Core2Duo 2.2GHz > - 32 bit - 200 s > - 64 bit - 201 s > > Best > Pawel > > > > On 2014-11-27 13:36, Ravi Kumar Gummadi wrote: > > Dear Kotaro SAITO san and Dr. Pawel Zajdel, > > Thanks for the help, I have gone through these manuals. > > “RIETAN-FP_manual.pdf” describes the methodology used in RIETAN. > > But I could not figure out how to use the software in windows machine. > > In case of mac machines it is given in "Readme_Mac.pdf" at section 13, > similar thing I am looking for windows machine. > > As Dr. Pawel Zajdel suggested I have tired to find things using Google > translating the Japanese manuals into English, before asking at Rietveld > mailing list. > > In the earlier versions I used to drag and drop the *.ins file on DD2 > batch file, but this doesn't work with the new version. As the most of the > new machines are with 64 bit compilers, where older versions of RIETAN are > not supported. > > > As Dr. Pawel Zajdel suggested I have been using the older version, but > thought of moving to newer one. > > However, recently I figured out a way of running it by following command > at command prompt "RIETAN-FP.bat (name of *.ins file). > > Though it works fine it takes quite long time (nearly 130 s) on old > machine where I am using older version of RIETAN (which takes hardly less > than 10 s). > > I am thinking that I am making some mistakes in running this newer > version. > > Any help in this regard??? > > Ravi. G, > IITM, IND. > > On Wed, Nov 26, 2014 at 11:36 AM, Kotaro SAITO > wrote: > >> Dear Ravi, >> >> I found an English manual “RIETAN-FP_manual.pdf” in the latest >> “documents.zip". >> http://fujioizumi.verse.jp/download/download_Eng.html >> >> Best, >> Kotaro >> >> ////// >> Kotaro SAITO >> High Energy Accelerator Research Organization >> Institute of Materials Structure Science >> 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan >> ////// >> >> > 2014/11/26 13:41、Ravi Kumar Gummadi のメール： >> > >> > Hi All, >> > >> > I have been using RIETAN-2000 on windows system. >> > >> > However ever, I could not figure out for quite long time how to run >> RIETAN-FP. >> > >> >
Re: Help in using RIETAN-FP
Dear Ravi,
1. Which version of Rietan-FP are you trying to run? I have rather old
one 2.17.
2. I have downloaded 2.4X and my "old" 2.17 ins files need corrections
but as I said it is better to prepare a new one on the basis of
templates from the examples. It does not have dd2 or dd3.bat files, so
you must have an older one.
3. I always copy an adapted version of rietan-fp.bat to each project
folder. Then you just need to double click on it to run the refinement.
It is easier for me. The disadvantage (or an advantage depending how you
look at it) is that you have to change each *.bat to match the name of
the *.ins. For example if you have test.ins.
REM contents of the batch file
SET LOCINS=.
REM change test to match your ins file
SET SAMPLE=test
REM set up your path here and a viewer or put them in system environment
SET RIETAN=Z:\opt\RIETAN_VENUS\
SET PATVIEWER=%RIETAN%\RIETVIEW.EXE
REM adapt change directory (cd or chdir) command for your OS
IF "%OS%" == "Windows_NT" CHDIR /D "%LOCINS%"
REM Leave only the part you want for 32 or 64bit. the line below is for
32bit
"%RIETAN%\RIETAN.exe" "%SAMPLE%.ins" "%SAMPLE%.int" "%SAMPLE%.bkg"
"%SAMPLE%.itx" "%SAMPLE%.hkl" "%SAMPLE%.xyz" "%SAMPLE%.fos"
"%SAMPLE%.ffe" "%SAMPLE%.fba" "%SAMPLE%.ffi" "%SAMPLE%.ffo"
"%SAMPLE%.vesta" "%SAMPLE%.plt" "%SAMPLE%.gpd" |
"%RIETAN%\Commands\tee.exe" "%SAMPLE%.lst"
REM Plotting part goes below if you need it.
4. I would split the refinement into two parts.
Run Rietan-FP first. Check if the refinement is OK.
Run orffe.bat also from the project folder.
5. As for the duration question I cannot help much except that I have
roughly the same execution times for 32 and 64bit versions.
Running a-MnO2 example with Rietan-FP 2.41 (batch file as above) on
Core2Duo 2.2GHz
- 32 bit - 200 s
- 64 bit - 201 s
Best
Pawel
On 2014-11-27 13:36, Ravi Kumar Gummadi wrote:
Dear Kotaro SAITO san and Dr. Pawel Zajdel,
Thanks for the help, I have gone through these manuals.
“RIETAN-FP_manual.pdf” describes the methodology used in RIETAN.
But I could not figure out how to use the software in windows machine.
In case of mac machines it is given in "Readme_Mac.pdf" at section 13,
similar thing I am looking for windows machine.
As Dr. Pawel Zajdel suggested I have tired to find things using Google
translating the Japanese manuals into English, before asking at
Rietveld mailing list.
In the earlier versions I used to drag and drop the *.ins file on DD2
batch file, but this doesn't work with the new version. As the most of
the new machines are with 64 bit compilers, where older versions of
RIETAN are not supported.
As Dr. Pawel Zajdel suggested I have been using the older version, but
thought of moving to newer one.
However, recently I figured out a way of running it by following
command at command prompt "RIETAN-FP.bat (name of *.ins file).
Though it works fine it takes quite long time (nearly 130 s) on old
machine where I am using older version of RIETAN (which takes hardly
less than 10 s).
I am thinking that I am making some mistakes in running this newer
version.
Any help in this regard???
Ravi. G,
IITM, IND.
On Wed, Nov 26, 2014 at 11:36 AM, Kotaro SAITO <mailto:kotaro.sa...@kek.jp>> wrote:
Dear Ravi,
I found an English manual “RIETAN-FP_manual.pdf” in the latest
“documents.zip".
http://fujioizumi.verse.jp/download/download_Eng.html
Best,
Kotaro
//////
Kotaro SAITO
High Energy Accelerator Research Organization
Institute of Materials Structure Science
1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan
//////
> 2014/11/26 13:41、Ravi Kumar Gummadi mailto:gravi.p...@gmail.com>> のメール：
>
> Hi All,
>
> I have been using RIETAN-2000 on windows system.
>
> However ever, I could not figure out for quite long time how to
run RIETAN-FP.
>
> The batch files in updated version are quite different from its
previous version and the user manual are in Japanese which I could
not follow.
>
> Can any one help out.
>
> Thanks in advance.
> Ravi. G,
> IITM, IND.
> ++
> Please do NOT attach files to the whole list
> 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/
> ++
>
--
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/
++
Re: Help in using RIETAN-FP
Dear Kotaro SAITO san and Dr. Pawel Zajdel, Thanks for the help, I have gone through these manuals. “RIETAN-FP_manual.pdf” describes the methodology used in RIETAN. But I could not figure out how to use the software in windows machine. In case of mac machines it is given in "Readme_Mac.pdf" at section 13, similar thing I am looking for windows machine. As Dr. Pawel Zajdel suggested I have tired to find things using Google translating the Japanese manuals into English, before asking at Rietveld mailing list. In the earlier versions I used to drag and drop the *.ins file on DD2 batch file, but this doesn't work with the new version. As the most of the new machines are with 64 bit compilers, where older versions of RIETAN are not supported. As Dr. Pawel Zajdel suggested I have been using the older version, but thought of moving to newer one. However, recently I figured out a way of running it by following command at command prompt "RIETAN-FP.bat (name of *.ins file). Though it works fine it takes quite long time (nearly 130 s) on old machine where I am using older version of RIETAN (which takes hardly less than 10 s). I am thinking that I am making some mistakes in running this newer version. Any help in this regard??? Ravi. G, IITM, IND. On Wed, Nov 26, 2014 at 11:36 AM, Kotaro SAITO wrote: > Dear Ravi, > > I found an English manual “RIETAN-FP_manual.pdf” in the latest > “documents.zip". > http://fujioizumi.verse.jp/download/download_Eng.html > > Best, > Kotaro > > ////// > Kotaro SAITO > High Energy Accelerator Research Organization > Institute of Materials Structure Science > 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan > ////// > > > 2014/11/26 13:41、Ravi Kumar Gummadi のメール： > > > > Hi All, > > > > I have been using RIETAN-2000 on windows system. > > > > However ever, I could not figure out for quite long time how to run > RIETAN-FP. > > > > The batch files in updated version are quite different from its previous > version and the user manual are in Japanese which I could not follow. > > > > Can any one help out. > > > > Thanks in advance. > > Ravi. G, > > IITM, IND. > > ++ > > 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: Help in using RIETAN-FP
Ravi, Do you mean actual *.bat batch files or *.ins input files? *.bat files worked/work fine for me, just make sure you have set up proper paths. If they work for you and you can run examples, take one of the example (template) files and modify it for your purpose. There are some Rietan GUI editors available but I do not use them. I have moved from R-2000 to RIETAN-FP v2.17. If your version is later, there might be other issues. In any case keep the old Rietan version as well. As for the manual, try Google Translate. It was good enough for me + other resources from web. It was a while ago, so I do not remember all of the differences but I comparing the old and new templates was enough to figure it out. Best Pawel On 2014-11-26 05:41, Ravi Kumar Gummadi wrote: Hi All, I have been using RIETAN-2000 on windows system. However ever, I could not figure out for quite long time how to run RIETAN-FP. The batch files in updated version are quite different from its previous version and the user manual are in Japanese which I could not follow. Can any one help out. Thanks in advance. Ravi. G, IITM, IND. -- 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/ ++
Help in using RIETAN-FP
Hi All, I have been using RIETAN-2000 on windows system. However ever, I could not figure out for quite long time how to run RIETAN-FP. The batch files in updated version are quite different from its previous version and the user manual are in Japanese which I could not follow. Can any one help out. Thanks in advance. Ravi. G, IITM, IND. ++ 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: Help with parts for of an old Philips 1055/81 goniometer ?
Thanks to all who replied about this, and in particular to those who offered parts and suggested that Hiltonbrooks (UK) had such spare parts for old equipment - http://www.xrays.u-net.com. My colleague now thinks his workshop might be able repair the original piece, so is holding off on following up on your suggestions that I forwarded to him. Alan On 1 August 2013 01:08, Alan Hewat wrote: > A colleague asks if anyone can help him with the rotating sample > compartment of an old Philips 1055/81 goniometer ? He badly needs this > part since the company (Panalytical) say they no longer support this > very old system. __ 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/ ++
Help with parts for of an old Philips 1055/81 goniometer ?
A colleague asks if anyone can help him with the rotating sample compartment of an old Philips 1055/81 goniometer ? He badly needs this part since the company (Panalytical) say they no longer support this very old system. __ 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/ ++
synchrotron radiation facility - help
Dear All, may be this is very small and not relevant with riteveld, even though i need help. I would like wok on synchrotron radiation facility, i am from india. where i get the information about the synchrotron radiation facility with high temperature attachments. kindly give suggestions, with regards S Murugesan
Re: Cu3Si Crystal structure help
Hello dear Rietveld's users, I'm needing your help. I'm looking for the crystalline phase La0,7Ce0,3MnO3 pattern but I didn't find in ICSD database. Does anyone there could help me? If you know how to get this material crystallographic data send me this information please. Thank you! Beatriz Cela
Cu3Si Crystal structure help
Dear All, I need a crystal structure of Cu3 Si compound, kindly sent the details or any publications (e_papers). I found in JCPDF, it contains the lattice parameter of 6.041, 6.356, 4.288 with orthorhombic crystal system, with space group of P. what is the real space group. I try with P222 and P2221, but not matching with powder pattern. kindly give the details of n-Cu3Si system. my advanced thanks to you, with regards SM
Rietan2000 help needed
Dear Lister, if any Rietan2000 user could contact me off-list please, I am having trouble to get the program to work Best Regards, Ralf - Dr. Ralf Theissmann Universität Duisburg-Essen Fakultät für Ingenieurwissenschaften Nanostrukturtechnik Bismarckstr. 81 47057 Duisburg Tel.: +49 (0)203 379 1047
Rietveld and Dislocation Density - help
Dear All, I try to get the e-paper of the Williamson - Smallman article, related to calculation of dislocation density. G. K. Williamson and R. E. Smallman, Philos. Mag. B *1*, 34 (1956) if anybody have the above e-paper, kindly give me, which will be help full for my research, Thanks in advance, With kind and best regards S.Murugesan -- Email : [EMAIL PROTECTED] ~~
CYGWIN Error - Help
Dear All, I would like work in the field nano crystalline PDF analysis, for that I need X - windows, I downloaded the cygwin from the web and installed in the my windows xp system, Whenever I try to run the x-windows of cygwin, I get an error message, Herewith I attached the cygwin error message, please help me to rectify the error, or give me the suggestions, Advance Thanks best regards S.Murugesan India <>
RE: Help: General spherical harmonics
Hi Xiujun
Topas implements a normalized symmetrized sperical harmonics function, see
Jarvine
J. Appl. Cryst. (1993). 26, 525-531
http://scripts.iucr.org/cgi-bin/paper?S0021889893001219
The expansion is simply a series that is a function hkl values.
The series is normalized such that the maximum value of each component is 1.
The normalized components are:
Y00 = 1
Y20 = (3.0 Cos(t)^2 - 1.0)* 0.5
Y21p = (Cos(p)*Cos(t)*Sin(t))* 2
Y21m = (Sin(p)*Cos(t)*Sin(t))* 2
Y22p = (Cos(2*p)*Sin(t)^2)
Y22m = (Sin(2*p)*Sin(t)^2)
Y40 = (3 - 30*Cos(t)^2 + 35*Cos(t)^4) *.125000
Y41p = (Cos(p)*Cos(t)*(7*Cos(t)^2-3)*Sin(t)) *.9469461818
Y41m = (Sin(p)*Cos(t)*(7*Cos(t)^2-3)*Sin(t)) *.9469461818
Y42p = (Cos(2*p)*(-1 + 7*Cos(t)^2)*Sin(t)^2) *.78
Y42m = (Sin(2*p)*(-1 + 7*Cos(t)^2)*Sin(t)^2) *.78
Y43p = (Cos(3*p)*Cos(t)*Sin(t)^3) *3.0792014358
Y43m = (Sin(3*p)*Cos(t)*Sin(t)^3) *3.0792014358
Y44p = (Cos(4*p)*Sin(t)^4)
Y44m = (Sin(4*p)*Sin(t)^4)
Y60 = (-5 + 105*Cos(t)^2 - 315*Cos(t)^4 + 231*Cos(t)^6) *.62500.
Y61p = (Cos(p)*(-5 + 30*Cos(t)^2 - 33*Cos(t)^4)*Sin(t)*Cos(t)) *.6913999628
Y61m = (Sin(p)*(-5 + 30*Cos(t)^2 - 33*Cos(t)^4)*Sin(t)*Cos(t)) *.6913999628
Y62p = (Cos(2*p)*(1 - 18*Cos(t)^2 + 33*Cos(t)^4)*Sin(t)^2) *.6454926483
Y62m = (Sin(2*p)*(1 - 18*Cos(t)^2 + 33*Cos(t)^4)*Sin(t)^2) *.6454926483
Y63p = (Cos(3*p)*(3- 11*Cos(t)^2)*Cos(t)*Sin(t)^3) *1.4168477165
Y63m = (Sin(3*p)*(3- 11*Cos(t)^2)*Cos(t)*Sin(t)^3) *1.4168477165
Y64p = (Cos(4*p)*(-1 + 11*Cos(t)^2)*Sin(t)^4) *.816750
Y64m = (Sin(4*p)*(-1 + 11*Cos(t)^2)*Sin(t)^4) *.816750
Y65p = (Cos(5*p)*Cos(t)*Sin(t)^5) *3.8639254683
Y65m = (Sin(5*p)*Cos(t)*Sin(t)^5) *3.8639254683
Y66p = (Cos(6*p)*Sin(t)^6)
Y66m = (Cos(6*p)*Sin(t)^6)
Y80 = (35 - 1260*Cos(t)^2 + 6930*Cos(t)^4 - 12012*Cos(t)^6 +
6435*Cos(t)^8)* .0078125000
Y81p = (Cos(p)*(35*Cos(t) - 385*Cos(t)^3 + 1001*Cos(t)^5 -
715*Cos(t)^7)*Sin(t))* .1134799545
Y81m = (Sin(p)*(35*Cos(t) - 385*Cos(t)^3 + 1001*Cos(t)^5 -
715*Cos(t)^7)*Sin(t))* .1134799545
Y82p = (Cos(2*p)*(-1 + 33*Cos(t)^2 - 143*Cos(t)^4 + 143*Cos(t)^6)*Sin(t)^2)*
.5637178511
Y82m = (Sin(2*p)*(-1 + 33*Cos(t)^2 - 143*Cos(t)^4 + 143*Cos(t)^6)*Sin(t)^2)*
.5637178512
Y83p = (Cos(3*p)*(-3*Cos(t) + 26*Cos(t)^3 - 39*Cos(t)^5)*Sin(t)^3)*
1.6913068375
Y83m = (Sin(3*p)*(-3*Cos(t) + 26*Cos(t)^3 - 39*Cos(t)^5)*Sin(t)^3)*
1.6913068375
Y84p = (Cos(4*p)*(1 - 26*Cos(t)^2 + 65*Cos(t)^4)*Sin(t)^4)* .7011002983
Y84m = (Sin(4*p)*(1 - 26*Cos(t)^2 + 65*Cos(t)^4)*Sin(t)^4)* .7011002983
Y85p = (Cos(5*p)*(Cos(t) - 5*Cos(t)^3)*Sin(t)^5)* 5.2833000817
Y85m = (Sin(5*p)*(Cos(t) - 5*Cos(t)^3)*Sin(t)^5)* 5.2833000775
Y86p = (Cos(6*p)*(-1 + 15*Cos(t)^2)*Sin(t)^6)* .8329862557
Y86m = (Sin(6*p)*(-1 + 15*Cos(t)^2)*Sin(t)^6)* .8329862557
Y87p = (Cos(7*p)*Cos(t)*Sin(t)^7)* 4.5135349314
Y87m = (Sin(7*p)*Cos(t)*Sin(t)^7)* 4.5135349313
Y88p = (Cos(8*p)*Sin(t)^8)
Y88m = (Sin(8*p)*Sin(t)^8)
where
t = theta
p = phi
theta and phi are the sperical coordinates of the normal to the hkl plane.
These components were obtained from Mathematica and mormalized using Topas.
The user determines how the series is used. In the case of correcting for
texture as per Jarvine then the
intensities of the reflections are multiplied by the series value. This is
accomplished bye first defining a series:
str...
spherical_harmonics_hkl sh sh_order 8
and then scaling the peak intensities, or,
scale_pks = sh;
after refinement the INP file is updated with the coefficients.
The macro PO_Spherical_Harmonics, as you have defined, can also be used.
Typically the C00 coeffecient is not refined as its series component Y00 is
simply 1 and is 100% correlated with the scale parameter.
You could output the series values as a function of hkl as follows:
scale_pks = sh;
phase_out sh.txt load out_record out_fmt out_eqn {
"%4.0f" = H;
"%4.0f" = K;
"%4.0f" = L;
" %9g\n" = sh;
}
Cheers
Alan
-Original Message-
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED]
Sent: Saturday, 19 April 2008 9:40 AM
To: rietveld_l@ill.fr
Subject: Help: General spherical harmonics
Dear all,
Now i am using the Topas Academic software to do the refinement of my sample
which has stronger preferred orientations in some directions.
In the program, i use the general spherical harmonics function to correlate
the effect, as shown as below,
'Preferred Orientation using Spherical Harmonics
PO_Spherical_Harmonics(sh, 6 load sh_Cij_prm {
k00 !sh_c00 1.
k41sh_c41 0.36706`
k61sh_c61 -0.30246`
} )
And I see the literature, texture index J is used to evaluate the extent of
PO by the equation shown in attachment ( I don't how to put the equation
here).
But I am not sure what the l means and it's not easy t
Re: Help: General spherical harmonics
Hi Xiujun & Tim,
while I am not familiar with the texture analysis offered in Topas, I can
offer a few hopefully useful hints.
- The texture index is a number that is 1 for a perfectly random sample and
infinity for a single crystal. A weak texture would have an index between say
1 and 1.5, a moderate texture between say 1.5 and 3. Above that one can say
the sample has a strong texture. I am not aware of a standard for this, so
these numbers might be somewhat biased with my personal judgement.
- The texture index condenses the whole ODF into a single number, so it's
value is fairly limited.
- Before you attempt to do combined texture and structure refinements, you
should establish that your pole figure coverage in your given instrument
setup is sufficient. Any texture analysis will refine to some numbers, but if
there is not enough pole figure coverage they will be meaningless, flawing
your structure analysis.
- If you don't use an image plate, you will most certainly not have enough
coverage from a single sample orientation. Even with an image plate, you
might need multiple sample orientations.
- To establish whether the texture analysis works, you could measure the
texture of household tin/aluminum foil and make sure you see a fcc rolling
texture. You would have to analyze the data without any symmetry using
something like a 10th or 12th order spherical harmonics in the texture
analysis. If you can reproduce the rolling texture, your coverage is probably
sufficient for texture analysis and hence for a combined texture crystal
structure refinement of your actual sample. If not, you might have to do a
combined refinement against multiple patterns taken in different sample
orientations.
- An excellent book on the subject is Kocks/Wenk/Tome, "Texture and
Anisotropy", it has among a lot of other valuable information a few words on
the texture index and pretty much an atlas of possible textures for various
materials and processing conditions to help you judging whether the texture
you see makes sense.
- To my knowledge the only Rietveld software supporting the more powerful WIMV
and E-WIMV algorithms for texture (and also a somewhat improved "exponential
spherical harmonics" algorithm) is MAUD, freely available. Not sure what
flavors Topas supports, but it probably doesn't hurt to try different
programs. There are tutorials available on the MAUD website.
Hope this helps,
Sven
On Friday 18 April 2008 17:40:21 [EMAIL PROTECTED] wrote:
> Dear all,
>
> Now i am using the Topas Academic software to do the refinement of my
> sample which has stronger preferred orientations in some directions.
> In the program, i use the general spherical harmonics function to
> correlate the effect, as shown as below,
>
>
> 'Preferred Orientation using Spherical Harmonics
> PO_Spherical_Harmonics(sh, 6 load sh_Cij_prm {
> k00 !sh_c00 1.
> k41sh_c41 0.36706`
> k61sh_c61 -0.30246`
> } )
>
> And I see the literature, texture index J is used to evaluate the
> extent of PO by the equation shown in attachment ( I don't how to put
> the equation here).
>
> But I am not sure what the l means and its not easy to find the
> detailed calculation in the literature. So I am wondering could
> someone of you give me some advice of the meaning of parameters m, n,
> l and in my case. Is the l is equal to 4 and 6?
>
> Thank you very much for all your help and time.
>
> Xiujun Li
> Master Student
> Advanced Materials and Processing Laboratory
> Chemical and Materials Engineering
> University of Alberta
> Edmonton, Alberta, Canada T6G 2G6
> Phone: 1-780-492-0701
Re: Help: General spherical harmonics
Dear all,
I too have posed style similar questions to Arnt Kern at Bruker.
He pointed me to amongst other sources Wikipedia for a general
background in this topic.
However Im still keen to get a better understanding of
use/parameterisation within Topas and I too welcome any contributions to
this subject.
Dr Tim Hyde
Principal Scientist
Johnson Matthey Technology Centre
Blounts Court
Sonning Common
Reading RG4 9NH
Tel: +44 (0) 118 924 2152
Fax: +44 (0) 118 924 2254
email [EMAIL PROTECTED]
>>> <[EMAIL PROTECTED]> 19/04/08 00:40 >>>
Dear all,
Now i am using the Topas Academic software to do the refinement of my
sample which has stronger preferred orientations in some directions.
In the program, i use the general spherical harmonics function to
correlate the effect, as shown as below,
'Preferred Orientation using Spherical Harmonics
PO_Spherical_Harmonics(sh, 6 load sh_Cij_prm {
k00 !sh_c00 1.
k41sh_c41 0.36706`
k61sh_c61 -0.30246`
} )
And I see the literature, texture index J is used to evaluate the
extent of PO by the equation shown in attachment ( I don't how to put
the equation here).
But I am not sure what the l means and it’s not easy to find the
detailed calculation in the literature. So I am wondering could
someone of you give me some advice of the meaning of parameters m, n,
l and in my case. Is the l is equal to 4 and 6?
Thank you very much for all your help and time.
Xiujun Li
Master Student
Advanced Materials and Processing Laboratory
Chemical and Materials Engineering
University of Alberta
Edmonton, Alberta, Canada T6G 2G6
Phone: 1-780-492-0701
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Help: General spherical harmonics
Dear all,
Now i am using the Topas Academic software to do the refinement of my
sample which has stronger preferred orientations in some directions.
In the program, i use the general spherical harmonics function to
correlate the effect, as shown as below,
'Preferred Orientation using Spherical Harmonics
PO_Spherical_Harmonics(sh, 6 load sh_Cij_prm {
k00 !sh_c00 1.
k41sh_c41 0.36706`
k61sh_c61 -0.30246`
} )
And I see the literature, texture index J is used to evaluate the
extent of PO by the equation shown in attachment ( I don't how to put
the equation here).
But I am not sure what the l means and its not easy to find the
detailed calculation in the literature. So I am wondering could
someone of you give me some advice of the meaning of parameters m, n,
l and in my case. Is the l is equal to 4 and 6?
Thank you very much for all your help and time.
Xiujun Li
Master Student
Advanced Materials and Processing Laboratory
Chemical and Materials Engineering
University of Alberta
Edmonton, Alberta, Canada T6G 2G6
Phone: 1-780-492-0701
general spherical harmonics equation.doc
Description: MS-Word document
Help in ZnO pattern simulation
In trying to calculate ZnO x-ray powder pattern using Fullprof I find that
pattern has {100} reflection with highest intensity and {110} about 10% of
that. The recorded pattern as well as that reported in ICDD data base
shows {110} to be highest and {100} to be 70% of that.
Can any one help me in figuring out what might be wrong? I am attaching
the pcr file herewith just for reference.
Thanks in advance
Kaustubh
--
Dr. Kaustubh R. S. Priolkar Tel:(O): 91-832-6519340
Department of Physics
Goa University(R): 91-832-2412235
Taleigao Plateau Fax: 91-832-2451184/2452889
Goa 403 206 IndiaCell: 91-9890357378
zno.pcr
Description: Binary data
Re: help
Actually, it is hard to imagine how they could be any LESS specific! ;-) On 12/11/07 8:26 AM, "[EMAIL PROTECTED]" <[EMAIL PROTECTED]> wrote: > > Can you be more specific? > > ^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~ > Peter W. Stephens > Professor, Department of Physics and Astronomy > Stony Brook University > Stony Brook, NY 11794-3800 > fax 631-632-8176 >
How to obtain help from the Rietveld list server
To obtain help, send an email with the title HELP to [EMAIL PROTECTED], not to Rietveld_L@ill.fr :-) Alan (Rietveld list manager) __ Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE <[EMAIL PROTECTED]> +33.476.98.41.68 http://www.NeutronOptics.com/ __
My apologies for "help"
Dear colleagues, I apologize for the "help" posting. It was supposed to go to the list manager. Please ignore it. Stan
Re: help
Can you be more specific? ^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~ Peter W. Stephens Professor, Department of Physics and Astronomy Stony Brook University Stony Brook, NY 11794-3800 fax 631-632-8176
help
Request for help on Rietveld software
Good day, I am looking at new instruments and software packages for our lab. I have been using PanAlytical instruments and software exclusively, and would like to examine my options to determine if other systems would be advantageous. I have never used Topaz or Jade, only X;Pert Plus, and would really appreciate anyone's opinions that have used these programs. I am also wondering if anyone has a Rigaku Ultima3 or 4 XRD, and if you are happy with the hardware and service. I hope this is a suitable request for this forum, and thank everyone in advance for their time and opinions. (Embedded image moved to file: pic10195.jpg)<>
Re: gnuplot help regarding
Easiest is to click on the top corner of the plot window and select options "copy to clipboard". Or directly write to gif via: gnuplot> set terminal gif Terminal type set to 'gif' Options are 'small size 640,480 ' gnuplot> set output "test.gif" gnuplot> plot sin(x) gnuplot> set terminal win Terminal type set to 'windows' Options are 'color "Arial" 10' gnuplot> shell gnuplot> set output "junk" HTH, Jon Murugesan S wrote: Dear All, I try to save the plot file as a GIF or JPG iamge in wgnuplot program, but I can't, please tell me how to get an out put file as an image from the wgnuplot, (for microstrain plot) Thanks in advance regards SM
gnuplot help regarding
Dear All, I try to save the plot file as a GIF or JPG iamge in wgnuplot program, but I can't, please tell me how to get an out put file as an image from the wgnuplot, (for microstrain plot) Thanks in advance regards SM
Baisc question please help
Dear friends
Lines from Fullprof manual
Square-ch= suamation {wi*square(Yi-yci)}
where wi- reciprocal of the square of variance of the observation Yi. I
did not understand the meaning of Wi and its relation with variance.
How we will calulate Wi then.
I know from basics of least sqaure refinement that the Wi is needed to
facilate the dependance of the different variables on the function.
How this basic is related here?
Please help.
Also, in general how we will calculate wi
regards
Devidas
TOPAS (for help)
Dear Sir( Kern), Let me introduce first. I am Santu Chakraborty from J.U. , Kolkata, India. Now we are using TOPAS for structure solution of some metalorganic samples. But we are not very much familier with the commands regarding structure solutions and how to contol them. The examples given in the manuel is quite insufficient for our work. Please give your kind advice regarding this and if possible, send us few example files .We are waiting for your valuable replay.With regards, Santu Chakraborty Dept. of Physics. Jadavpur University Kolkata-32 India Yahoo! India Matrimony: Find your life partner online.
TOPAS (for help)
Dear Sir, Let me introduce first. I am Santu Chakraborty from J.U. , Kolkata, India. Now we are using TOPAS for structure solution of some metalorganic samples. But we are not very much familier with the commands regarding structure solutions and how to contol them. The examples given in the manuel is quite insufficient for our work. Please give your kind advice regarding this and if possible, send us few example files .We are waiting for your valuable replay.With regards, Santu Chakraborty Dept. of Physics. Jadavpur University Kolkata-32 India Yahoo! India Matrimony: Find your life partner online.
Help Inel
bonjour à tous, j'utilise le logiciel INEL pour enrigistrer des diffracogrammes de poudre, j'obtien donc un fichier de donnnées d'éxtension ( .ASB) je voudrai le convertire en ( .raw), si vous avez une idée comment et avec quel soft, je vous remercie d'avance. Créez gratuitement votre Yahoo! Mail avec 100 Mo de stockage ! Créez votre Yahoo! Mail Le nouveau Yahoo! Messenger est arrivé ! Découvrez toutes les nouveautés pour dialoguer instantanément avec vos amis. Téléchargez GRATUITEMENT ici !
Re: Help!
Zitat von Markus Valkeapää <[EMAIL PROTECTED]>: > > Lakshminarasimhan Narayanan said: > > Dear All, > > > > I request you to clarify the following doubts that I have regarding > > refinement ( I am using FullProf program): > > > > 1. While refining the x,y,z coordinates of an atom, the codes should be > > same for all three or different? > > > > Different in most cases. Allthough, if the coordinates are related by > symmetry, like for example: if x=x1, y=x1+1/2, z=z1, x and y should have > the same code (can't check this right now, just how I remember it is). > > > 2. While refining the Boverall for the X-ray data, I am ending with a > > negative value, is it acceptable? > > > > No. To help with that one really should have the data and pcr-file to look > at. Try the refinement sequence as it is given in the help file (pdf) of > the latest FullProf version. In case you have structures containing heavy atoms, absorption effects can easily yield in negatve Debeye-Waller factors if not corrected for. Regards -Holger *** Holger Kohlmann Fachrichtung 8.1 - Chemie Institut für Anorganische und Analytische Chemie und Radiochemie Postfach 151150 66041 Saarbruecken Germany [EMAIL PROTECTED] tel.: [+49] (681) 302 3378 fax [+49] (681) 302 4233 *** --- This mail sent through IMP: https://webmail.rz.uni-saarland.de
Re: Help!
Lakshminarasimhan Narayanan said: > Dear All, > > I request you to clarify the following doubts that I have regarding > refinement ( I am using FullProf program): > > 1. While refining the x,y,z coordinates of an atom, the codes should be > same for all three or different? > Different in most cases. Allthough, if the coordinates are related by symmetry, like for example: if x=x1, y=x1+1/2, z=z1, x and y should have the same code (can't check this right now, just how I remember it is). > 2. While refining the Boverall for the X-ray data, I am ending with a > negative value, is it acceptable? > No. To help with that one really should have the data and pcr-file to look at. Try the refinement sequence as it is given in the help file (pdf) of the latest FullProf version. > 3. For X-ray data, if there are 3-4 types of O atoms in the crystal > structure, whether the Biso should be refined simultaneously by giving the > same code number or individually refined by giving different code numbers. > > Different codes. Different bonding environements can result in different displacement parameters. On the other hand, it may be that oxygen Biso refinement against X-ray data will not succeed anyhow, regardless how you do the refinement. -All the best! Markus -- Markus Valkeapää, [EMAIL PROTECTED] Inorganic Chemistry, Göteborg University tel: +46 (0)31 772 2857; fax: +46 (0)31 772 2853 mail: Oorganisk kemi GU, SE-412 96 Gothenburg, Sweden
Help!
Dear All, I request you to clarify the following doubts that I have regarding refinement ( I am using FullProf program): 1. While refining the x,y,z coordinates of an atom, the codes should be same for all three or different? 2. While refining the Boverall for the X-ray data, I am ending with a negative value, is it acceptable? 3. For X-ray data, if there are 3-4 types of O atoms in the crystal structure, whether the Biso should be refined simultaneously by giving the same code number or individually refined by giving different code numbers. Yours sincerely, Lakshminarasimhan. * N. Lakshminarasimhan, Research Scholar, Materials Science Research Centre,Indian Institute of Technology Madras,Chennai 600 036, India. Phone: (91)- 44 - 2257 8460 Do you Yahoo!?vote.yahoo.com - Register online to vote today!
Rietveld for alloys help
Hi! I want to do rietveld analysis of the alloy Zr 2.5% Nb. Can anybody tell me how to incorporate the phase,occupation etc. in the rietveld analysis for the alloy system. Thanking you. Apu Sarkar Apu Sarkar Research Fellow Variable Energy Cyclotron Centre Kolkata 700 064 phone: 91-33-2337-1230 (extn. 3190) Fax: 91-33-2334-6871 INDIA
RE: For help
At 15:50 27/08/2001, you wrote: >I want off of this list. Help. It is either [EMAIL PROTECTED] or >[EMAIL PROTECTED] OK, done. Alan H. Dr Alan W. Hewat, Diffraction Group Leader. Institut Laue-Langevin, BP 156X Grenoble FRANCE 38042 fax (33)4.76.20.76.48 tel (33) 4.76.20.72.13 (or .26) <[EMAIL PROTECTED]> http://www.ill.fr/dif/AlanHewat.htm
RE: For help
I want off of this list. Help. It is either [EMAIL PROTECTED] or [EMAIL PROTECTED] Thank you for your assistance. -Original Message- From: Hansan Liu [mailto:[EMAIL PROTECTED]] Sent: Sunday, August 26, 2001 12:23 AM To: [EMAIL PROTECTED] Subject: For help Dear all, I have three questions as follows, 1.If there are three or more atoms in the same site(e.g.,LiNi1-x-y-zCoxMgyTizO2£©,how to set the constraints and refine their fractions? 2.When setting atoms' valences and fractions,whether is the principle of charge neutrality considered? 3.How can I copy the plots of dmplot or GSAS to the files of Word2000? Best wishes, Hansan Liu Ph.D.student The State Key Lab for Physical Chemistry of Solid Surface, Xiamen University,P.R.China E-mail:[EMAIL PROTECTED]
for help
Dear all, I have three questions as follows, 1.If there are three or more atoms in the same site(e.g.,LiNi1-x-y-zCoxMgyTizO2£©,how to set the constraints and refine their fractions? 2.When setting atoms' valences and fractions,whether is the principle of charge neutrality considered? 3.How can I copy the plots of dmplot or GSAS to the files of Word2000? Hansan Liu [EMAIL PROTECTED]
For help
Dear all, I have three questions as follows, 1.If there are three or more atoms in the same site(e.g.,LiNi1-x-y-zCoxMgyTizO2£©,how to set the constraints and refine their fractions? 2.When setting atoms' valences and fractions,whether is the principle of charge neutrality considered? 3.How can I copy the plots of dmplot or GSAS to the files of Word2000? Best wishes, Hansan Liu Ph.D.student The State Key Lab for Physical Chemistry of Solid Surface, Xiamen University,P.R.China E-mail:[EMAIL PROTECTED]
Re: for help
>Dear all, I have three questions as follows, >1.If there are three or more atoms in the same >site(e.g.,LiNi1-x-y-zCoxMgyTizO2£©,how to set the constraints and refine >their fractions? From a single diffraction dataset you can not refine more than one occupancy parameter per site. You must think that, with x-ray diffraction (resp. neutron diffraction), you are able to refine electron density (resp. nuclear density) at each site and several combinations of substitutents can lead to the same global electron (resp. nuclear) density. To solve multisubstuent problems you must use joint refinement of neutron and x-ray data, or anomalous x-ray diffraction. In addition, in your case, you will have the problem to distinguish between Ni, Co and Ti because thay have poor x-ray contrast. However Mg content can be refined easily if you fix Ni/Co and Ni/Ti ratii. Best regards. Jean-Marc Joubert Chargé de recherche Laboratoire de Chimie Métallurgique des Terres Rares CNRS - UPR 209 2 - 8 rue Henri Dunant - 94320 THIAIS Cedex - FRANCE phone : 33 1 49 78 12 11 fax : 33 1 49 78 12 03 email : [EMAIL PROTECTED] web : http://www.glvt-cnrs.fr/lcmtr/
for help
Dear all, I have three questions as follows, 1.If there are three or more atoms in the same site(e.g.,LiNi1-x-y-zCoxMgyTizO2£©,how to set the constraints and refine their fractions? 2.When setting atoms' valences and fractions,whether is the principle of charge neutrality considered? 3.How can I copy the plots of dmplot or GSAS to the files of Word2000? Best wishes, Hansan Liu Ph.D.student The State Key Lab for Physical Chemistry of Solid Surface, Xiamen University,P.R.China E-mail:[EMAIL PROTECTED] _ ÊýÂë²úÆ·ÐÂÉÏÊУ¬¿á http://shopping.263.net/category21.htm ¾«Æ·Ð¡¼ÒµçÓÏÄÈÈÂô http://shopping.263.net/category23.htm
Re: for help rigaku to gsas
>Powder v3 (used to call powder v2) can let you import ascii data easily, and save to >gsas as well as many other rietveld format. Here is the program from >canadian mirror site, the ccp14 site has a broken link. http://ccp14.sims.nrc.ca/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/drago e/html/software.html >I used the rigaku dmax/b ascii data (Axx.raw) which has 38 header lines and a > single column data. In powder 3 program, you pull down the header menu and >key in the number of header line first before you import your data. >BTW, how many different rigaku format there? PowderX by Dong Chen can import two >different rigaku format(rigaku *.dat, tsinghua rigaku *.usr), but none of them In theory, the new-original Powder/Convert by Nita Dragoe webpage should be at: http://www.chem.t.u-tokyo.ac.jp/appchem/labs/kitazawa/dragoe/research/soft ware/software.html (but gives an error on trying to find a file called "rollover.js"): Mirrors for the older Powder/Convert webpage are at: UK: http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/drago e/html/software.html http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/drago e/html/powder2.zip Canada (as given above): http://ccp14.sims.nrc.ca/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/dra goe/html/software.html http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/drago e/html/powder2.zip PowderX by Cheng Dong is downloadable via: http://www.ccp14.ac.uk/ccp/web-mirrors/powderx/Powder/ Tutorials: http://www.ccp14.ac.uk/tutorial/powderx/index.html You will need a password from Cheng Dong to unzip the distribution file: [EMAIL PROTECTED] -- There is a list of programs for converting powder data files at: http://www.ccp14.ac.uk/solution/powderdataconv/index.html But Rigaku format does not seem to be commonly described? Lachlan. --- Lachlan M. D. Cranswick Geochemistry - Lamont-Doherty Earth Observatory, Columbia University PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA Tel: (845) 365-8662 Fax: (845) 365-8155 E-mail: [EMAIL PROTECTED] WWW: http://www.ldeo.columbia.edu CCP14 Xtal Software Website: http://www.ccp14.ac.uk
Re: for help rigaku to gsas
Hi, Powder v3 (used to call powder v2) can let you import ascii data easily, and save to gsas as well as many other rietveld format. Here is the program from canadian mirror site, the ccp14 site has a broken link. http://ccp14.sims.nrc.ca/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/dragoe/html/software.html I used the rigaku dmax/b ascii data (Axx.raw) which has 38 header lines and a single column data. In powder 3 program, you pull down the header menu and key in the number of header line first before you import your data. BTW, how many different rigaku format there? PowderX by Dong Chen can import two different rigaku format(rigaku *.dat, tsinghua rigaku *.usr), but none of them work for me. Sean X. Ouyang Department of Chemistry Texas A&M Univversity [EMAIL PROTECTED] wrote: > Hi,everyone > I am a new user of GSAS.But I don't know how to convert my raw data file (from >Rigaku XRD instrument) to GSAS data file.Can you tell me? Thank you advanced. > > Hansan Liu > > _ > »¯×±Æ·ÈÈÂô£¬ÊçŮҲ·è¿ñ http://shopping.263.net/category04.htm > ¾«Æ·MP3¡¢ËæÉíÌý£¬¼Û¸ñÕ𺳠http://shopping.263.net/fs/81shop/
for help
Hi,everyone I am a new user of GSAS.But I don't know how to convert my raw data file (from Rigaku XRD instrument) to GSAS data file.Can you tell me? Thank you advanced. Hansan Liu _ »¯×±Æ·ÈÈÂô£¬ÊçŮҲ·è¿ñ http://shopping.263.net/category04.htm ¾«Æ·MP3¡¢ËæÉíÌý£¬¼Û¸ñÕ𺳠http://shopping.263.net/fs/81shop/
Re: Help
Dear Vadim, You can check this reference : Seifert et al., Z. Anorg. Allg. Chem., 341, 269 (1965) (P63/mmc a=7.16, c=17.82) At 17:56 23/01/00 +0300, you wrote: Dear Ritvelders, does anybody know any information about crystal structure of RbMnCl3 ? Thanks in asvance, Vadim Sikolenko *** * Vadim V. Sikolenko * Tel/fax: +7-(09621)-65096* * Joint Institute for Nuclear Research * [EMAIL PROTECTED] * * ICQ 1475021 http://www.jinr.ru/~sikolen/ * *** Dr. Franck Millange Phone +(44) (0)1865 272643 Inorganic Chemistry Laboratory FAX +(44) (0)1865 272690 South Parks Road Oxford OX1 3QR, UK. mailto:[EMAIL PROTECTED]
Help
Dear Ritvelders, does anybody know any information about crystal structure of RbMnCl3 ? Thanks in asvance, Vadim Sikolenko *** * Vadim V. Sikolenko * Tel/fax: +7-(09621)-65096* * Joint Institute for Nuclear Research * [EMAIL PROTECTED] * * ICQ 1475021http://www.jinr.ru/~sikolen/* ***
Re: Help in GSAS
Hi Skantha, You are not lacking for other options, but one other is that the tcldump program used by expgui (see http://www.ncnr.nist.gov/programs/crystallography/) will give you the data you want and a very short tcl script will put it in a table. One advantage of this is you also get the calculated background values and peak positions should you want them. Brian S.Skanthakumar wrote: > > Hi, > I am using the PC version of GSAS . I can look at the refinement using POWPLOT. > Is there a way for me get these data as ASCII > file (to use in other plotting software)? I wanted to have in 3 column format >(angle, Intensity observed and Intensity > calculated). > Thanks in advance > > S. Skanthakumaremail:[EMAIL PROTECTED] > BLDG 200/M-153 Phone:(630) 252-1754 > Chemistry Division Fax:(630) 252-4225 > Argonne National Laboratory > Argonne,IL 60439, U.S.A -- Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4297 National Institute of Standards & Technology FAX: 301-921-9847Gaithersburg, MD 20899-8562
Re: Help in GSAS
On 17 Sep 99, at 8:12, Martin Owen Jones wrote: Date sent: Fri, 17 Sep 1999 08:12:37 +0100 To: RIETVELD_L Distribution List <[EMAIL PROTECTED]> ... > I have attached a program that converts a histdmp into column format for > plotting programs such as Origin and (better!) KaleidaGraph. Just make > sure you have "dlst" the list file before doing "hstdmp" and that the > dumped file is in the same directory as 2 program bits. > > Enjoy > > Martin > > Oops, I hope it was a mistake to send everybody on the Rietveld list the converting programs? Thanks for offering your programs but it would be better to put them on a server, e.g. ccp14, and/or send it to individual subscribers who are interested to get a copy. Have a nice day, Jens Trommer
Re: Help in GSAS
I have attached a program that converts a histdmp into column format for plotting programs such as Origin and (better!) KaleidaGraph. Just make sure you have "dlst" the list file before doing "hstdmp" and that the dumped file is in the same directory as 2 program bits. Enjoy Martin At 06:01 PM 9/16/99 -0500, you wrote: >Hi, >I am using the PC version of GSAS . I can look at the refinement using POWPLOT. Is there a way for me get these data as ASCII >file (to use in other plotting software)? I wanted to have in 3 column format (angle, Intensity observed and Intensity >calculated). >Thanks in advance > >S. Skanthakumaremail:[EMAIL PROTECTED] >BLDG 200/M-153 Phone:(630) 252-1754 >Chemistry Division Fax:(630) 252-4225 >Argonne National Laboratory >Argonne,IL 60439, U.S.A > > > > > Brun45.exe Plottof6.exe +++ Dr M. O. Jones The School of Chemistry University of Birmingham Edgbaston Birmingham B15 2TT UK Tel (+44) 0121 414 4382 Fax (+44) 0121 414 4442 Email [EMAIL PROTECTED]
Re: Help in GSAS
Hi, The last version of Powder can do this too. Use Tools/Read HSTDMP from Gsas *.LST. N. Dragoe > > > I am using the PC version of GSAS . I can look at the refinement using POWPLOT. Is there a way for me get these data as ASCII > > file (to use in other plotting software)? I wanted to have in 3 column format (angle, Intensity observed and Intensity > > calculated). > > Thanks in advance > > At least two possible options could be(?): > from: http://www.ccp14.ac.uk/solution/gsas/ > > > GSAS HIST to IGOR-PRO converter - Jaap Vente >ftp://jade.cieamer.conacyt.mx/pub/jaap/gsas2igor/ > http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsastoigor/pub/jaap/gsas2igor/ > > P2XY GSAS Postscript to ASCII column data program - Tadashi C. Ozawa > http://www.geocities.com/Paris/Lights/6315/p2xy/ > > Lachlan. > > > -- > Lachlan M. D. Cranswick > > Collaborative Computational Project No 14 (CCP14) > for Single Crystal and Powder Diffraction > Daresbury Laboratory, Warrington, WA4 4AD U.K > Tel: +44-1925-603703 Fax: +44-1925-603124 > E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14 >http://www.ccp14.ac.uk > >
Re: Help in GSAS
> I am using the PC version of GSAS . I can look at the refinement using POWPLOT. > Is there a way for me get these data as ASCII > file (to use in other plotting software)? I wanted to have in 3 column format >(angle, Intensity observed and Intensity > calculated). > Thanks in advance At least two possible options could be(?): from: http://www.ccp14.ac.uk/solution/gsas/ GSAS HIST to IGOR-PRO converter - Jaap Vente ftp://jade.cieamer.conacyt.mx/pub/jaap/gsas2igor/ http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsastoigor/pub/jaap/gsas2igor/ P2XY GSAS Postscript to ASCII column data program - Tadashi C. Ozawa http://www.geocities.com/Paris/Lights/6315/p2xy/ Lachlan. -- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Daresbury Laboratory, Warrington, WA4 4AD U.K Tel: +44-1925-603703 Fax: +44-1925-603124 E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14 http://www.ccp14.ac.uk
Help in GSAS
Hi, I am using the PC version of GSAS . I can look at the refinement using POWPLOT. Is there a way for me get these data as ASCII file (to use in other plotting software)? I wanted to have in 3 column format (angle, Intensity observed and Intensity calculated). Thanks in advance S. Skanthakumaremail:[EMAIL PROTECTED] BLDG 200/M-153 Phone:(630) 252-1754 Chemistry Division Fax:(630) 252-4225 Argonne National Laboratory Argonne,IL 60439, U.S.A
Re: Help: find calculated peak intensities/areas in GSAS
Turn on intensity extraction (in least squares options menu) Tao wrote: > > Dear All, > > I have problem in finding calculated peak intensities/areas in GSAS. > Someone told me to use "reflist" command and look in its output list, but > the result doesn't make sense to me: the columns under "Fosq" and "FoTsq" > are all zero, and those of Fcsq and FcTsq a > > The first couple of lines from reflist output is copied below: > > Iref H K L Mul Icod D-spaceFosq Fcsq FoTsq FcTsq >1 0 0 3 2 1021 4.68645 0.000E+00 2.574E+05 0.000E+00 6.972E+03 >2 0 0 3 2 1121 4.68645 0.000E+00 2.574E+05 0.000E+00 6.972E+03 >3 1 0 1 6 1021 2.40416 0.000E+00 7.497E+04 0.000E+00 3.426E+03 > > > Could anybody kindly help me out here? Many thanks in advance, > > Tao > 5/11/99 -- Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4297 National Institute of Standards & Technology FAX: 301-921-9847Gaithersburg, MD 20899-8562
Help: find calculated peak intensities/areas in GSAS
Dear All, I have problem in finding calculated peak intensities/areas in GSAS. Someone told me to use "reflist" command and look in its output list, but the result doesn't make sense to me: the columns under "Fosq" and "FoTsq" are all zero, and those of Fcsq and FcTsq a The first couple of lines from reflist output is copied below: Iref H K L Mul Icod D-spaceFosq Fcsq FoTsq FcTsq 1 0 0 3 2 1021 4.68645 0.000E+00 2.574E+05 0.000E+00 6.972E+03 2 0 0 3 2 1121 4.68645 0.000E+00 2.574E+05 0.000E+00 6.972E+03 3 1 0 1 6 1021 2.40416 0.000E+00 7.497E+04 0.000E+00 3.426E+03 Could anybody kindly help me out here? Many thanks in advance, Tao 5/11/99
Re: Fw: Help with input file
Analysing ASCII Rietveld files can be a can of worms and it can often be easier just finding a kosher input file to use as a template and starting from scratch. With the latest Fullprof distribution, there is the rutana.pcr file with rutile and anatase that can be used as a guide; though refining on atomic parameters as it does in the example file might not be the thing to do for your data. Plus I would increase the number of "Wdt" half-widths. Where were the structures obtained from? One of the more obvious problems (assuming these parameters have been based around refined data and the structure is correct) (?): It looks like you may have to reset the Width - U V W = 0 0 0.03 (?) and start again by releasing W and the Shape. Unless I am misreading things there is no shape parameter being refined(?) (to the right of the scale parameter) Then, based on the range of the data, release V, then possibly release U. But if U does not seem to be improving the fit significantly, set it to zero and fix it as the Shape, V, and W may be able to fit the entire pattern for you. Also, the 4th background parameter has a value but is not being refined - which could be upsetting the background fitting(?) You may need to set more half-widths for the peak profiling. Somewhere between 5 to 15 could be appropriate using the Graphics in Winplotr as a guide to tell you if the tails of the peaks are being appropriately fitted. I don't guarantee the following web files are free of errors but there are some template files for lab XRD at: http://www.ccp14.ac.uk/tutorial/fullprof/ Also, what verson of Fullprof is being used as by default(?) the Fullprof generated pcr file, puts titles above all the parameters and codewords that can make things much easier to understand. Latest version is Fullprof98 and latest update was dated 16th of Feb 1999. ftp://charybde.saclay.cea.fr/pub/divers/fullprof.98/ http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullprof.98/ ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullp/ Corrections to the above appreciated. Lachlan. > I am using fullprof for quant analysis. I can't get the calculated = > pattern correct for Rutile and Anatase. I include my pcr files.=20 > =20 > Is there someone that can help me? > =20 > Thanks for the help in advance. > Regards Jack > > > RIETVELD REFINEMENT: TiO2 Rut =20 >2 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 >0 0 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 > 1.540500 1.544300 0.5000 1. 3. 0.8000 0. 30.00= > 0. > 1 0.30 0.80 0.80 0.80 0.80 20.00 0.05 79.99 0.000 = > 0.000 >0!Number of refined parameters > -0.1511 21.00 0.0.00 0.0.00 0.000.00 0 > 50.918 -1.9090 0.62550E-01-0.51847E-03 0.0 0.0 =20 > 31.000 41.000 51.000 0.000 0.000 0.000 > TiO =20 >2 0 0 1.0 0.0 0.0 0 0 0 0 0 159.79 0 5 0 > I 4 (1)/amd <-- Space group symbol > Ti1 TI 0.0 0.0 0.0 0.0 0.5 0 0 > 0.00 0.00 0.00 0.00 0.00 > 0.0 0.0 0.0 0.0 0.0 0.0 >0.00 0.00 0.00 0.00 0.00 0.00 > O1 O 0.0 0.0 0.2 0.0 1.0 0 0 > 0.00 0.00 0.00 0.00 0.00 > 0.0 0.0 0.0 0.0 0.0 0.0 >0.00 0.00 0.00 0.00 0.00 0.00 > 0.29487E-03 0. 0. 0. 0. 0. 0 Scale ETA Bov = > Strain > 11.00.000.000.000.000.00 > 12.84630-7.19294 1.36997 0. 0. 0. 0. 0 U V W X Y = > Siz12 > 100.50 110.50 120.500.000.000.000.00 >3.784500 3.784500 3.784500 90.00 90.00 90.00 Cell = > params >80.5 80.5 90.50.00.50.0 > 0.0 0.0 0.0 0.0 0.0 0.0O1 O2 A-symtry = > Params > 0.000.000.000.000.000.00 > > RIETVELD REFINEMENT: TiO2 Rut =20 >2 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 >0 0 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 > 1.540500 1.544300 0.5000 1. 3. 0.8000 0. 30.00= > 0. > 1 0.30 0.80 0.80 0.80 0.80 20.00 0.05 79.99 0.000 = > 0.000 >0!Number of refined parameters > -0.1511 21.00 0.0.00 0.0.00 0.0
Fw: Help with input file
I am using fullprof for quant analysis. I can't get the calculated pattern correct for Rutile and Anatase. I include my pcr files. Is there someone that can help me? Thanks for the help in advance. Regards Jack -Original Message-From: Jack Badenhorst <[EMAIL PROTECTED]>To: RIETVELD_L Distribution List <[EMAIL PROTECTED]>Date: 17 March 1999 14:47Subject: Help with input file I am using fullprof for quant analysis. I can't get the calculated pattern correct for Rutile and Anatase. I include my pcr files. Is there someone that can help me? Thanks for the help in advance. Regards Jack ana.pcr
Re: Help needed on quantitative phase analysis
In terms of present minimal "learning curve" freely available GUI Rietvelds (at least with the interface - though you still have to understand what you are doing) for Quant Analysis: Rietquan (or the developing Sequel - Maud for Java) would have to be on top of the list as it is optimised for quant analysis and has a full GUI for browsing through the options. http://www.ing.unitn.it/~luttero/ http://www.ccp14.ac.uk/ccp/web-mirrors/lutterotti/~luttero/ ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lutterotti/~luttero/index.html Rietica would have to be up there - you just have to browse the output file for the quant results. (don't forget to put the correct Z value in for each structure to get the correct ZMV for quant analysis) ftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld/Rietica_LHPM95/ http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/ansto/pub/physics/neutron/rietveld/Rietica_LHPM95/ Though it also looks like GUIs are possibly being developed by third parties for GSAS and Fullprof. For GUI GSAS interface refer Brian Toby's site: http://rrdjazz.nist.gov/~toby/ http://www.ccp14.ac.uk/ccp/web-mirrors/briantoby/~toby/index.html ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/briantoby/~toby/index.html Corrections or any extra information on any missing "minimal learning curve" GUI Rietvelds appreciated. One thing people may forget though is that to get a Rietveld you are working with in a happy state for your project, you may have to collaborate with the author(s). While this can be time consuming for both sides (providing the author thinks the changes worth while) it can be well worth the extra work. Also, there are various commercial Quant Rietvelds with GUIs that could be worth evaluating and one of two of them may already be optimised for the system you are dealing with: BGMN(Siefert), Quasar(Philips), Siroquant(Sietronics), etc. Lachlan. > Dear Dr. Le Bail - > > Thank you for pointing the site for the Rietveld freewares. However, I > am a novice at the concept of crystallography. > > 1- I am interested to do `quantitative analysis' of the phases (or > components) present in my sample. I presently use a Rigaku Portable XRD > > with a Jade Ver3.1 software for data optimization. Jade is manufactured > by MDI (Materials Data Inc). Their advise is to use a freeware(see > correspondence with them below). Would you know of anyone who has > something similar to Rietquan (Dr. Lutteroti's Rietveld software; > http://www.ing.unitn.it/~luttero/) ? FulProf appears to be very > invovled. My time is rather limited - and a freeware with the shortest > learning curve is more than adequate. > > 2- Would you be able to point me to reference or book that discusses the > > concept of FOM (Figure of Merit) that is used by Search/Match softwares > > within a powder diffraction analysis? > > Could you please post this query in the Bulletin Board? (I could not > seem to locate that site from this computer). > > Thank you for your attention. > Louisa Lao > http://www.hfmi.stevens-tech.edu > > > (correspondence with MDI) > > I'm on travel and don't have access to earlier email. Quant analysis via > > Jade > requires 1) Jade 2) Plug-in Quant module 3) Sept. '98 ICDD database. > Prices > for 1) and 2) have no discount available. ICDD discounts their database > for > academic use, contact ICDD directly. If all you wish to do is quant, the > > above > is quite expensive. It provides far more than just quant, however. My > choice > for quant only would be Riqas if the user is comfortable with > structures, > space groups, etc. but may need occasional technical support. If you > have > local resources for tech support or someone you can turn to for > assistance, > one of the codes avaliable via the web may be the answer. As we don't > use > these codes, you will get better information from someone who does and > who has > the same sort of problems to solve. > Regards, > Q. Johnson > [EMAIL PROTECTED] > > > > > -- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Daresbury Laboratory, Warrington, WA4 4AD U.K Tel: +44-1925-603703 Fax: +44-1925-603124 E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14 NEW CCP14 Web Domain (Under heavy construction): http://www.ccp14.ac.uk
Help needed on quantitative phase analysis
FREEWARE SUGGESTIONS SOUGHT!!! Subject: Rietveld and other questions Date: Tue, 16 Mar 1999 11:15:11 -0500 From: MariaLouisa Lao <[EMAIL PROTECTED]> To: [EMAIL PROTECTED] CC: "[EMAIL PROTECTED]" <[EMAIL PROTECTED]>, [EMAIL PROTECTED] Dear Dr. Le Bail - Thank you for pointing the site for the Rietveld freewares. However, I am a novice at the concept of crystallography. 1- I am interested to do `quantitative analysis' of the phases (or components) present in my sample. I presently use a Rigaku Portable XRD with a Jade Ver3.1 software for data optimization. Jade is manufactured by MDI (Materials Data Inc). Their advise is to use a freeware(see correspondence with them below). Would you know of anyone who has something similar to Rietquan (Dr. Lutteroti's Rietveld software; http://www.ing.unitn.it/~luttero/) ? FulProf appears to be very invovled. My time is rather limited - and a freeware with the shortest learning curve is more than adequate. 2- Would you be able to point me to reference or book that discusses the concept of FOM (Figure of Merit) that is used by Search/Match softwares within a powder diffraction analysis? Could you please post this query in the Bulletin Board? (I could not seem to locate that site from this computer). Thank you for your attention. Louisa Lao http://www.hfmi.stevens-tech.edu (correspondence with MDI) I'm on travel and don't have access to earlier email. Quant analysis via Jade requires 1) Jade 2) Plug-in Quant module 3) Sept. '98 ICDD database. Prices for 1) and 2) have no discount available. ICDD discounts their database for academic use, contact ICDD directly. If all you wish to do is quant, the above is quite expensive. It provides far more than just quant, however. My choice for quant only would be Riqas if the user is comfortable with structures, space groups, etc. but may need occasional technical support. If you have local resources for tech support or someone you can turn to for assistance, one of the codes avaliable via the web may be the answer. As we don't use these codes, you will get better information from someone who does and who has the same sort of problems to solve. Regards, Q. Johnson [EMAIL PROTECTED]
Re: Help: read atoms into GSAS by file
Dear Tao (and anyone else interested), The "non-GSAS" file need only be a fixed format ascii file with atom records somewhere in a block within the file. GSAS will enquire (in great detail) about every single item (atom name, x, y, z etc.) that it might possibly find or want from this file. This can be in just one record or spread over two records. However, once established this format will be assumed for every atom to be read from your file. You should know in advance how many atoms are to be read. You should know that there is a bug in that the file preview option will crash EXPEDT, so don't use it to discover how many atoms to read. If you expect to read the same type of non-GSAS atom file many times you might want to make a GSAS macro file for the setup part of this operation. Type an '@' anywhere in GSAS for an explanation. Bob Von Dreele At 12:08 PM 2/19/99 -0800, you wrote: >Dear All, > >When setting up refinement models in GSAS the program menu gives the >option of reading atoms into GSAS by non-GSAS file. Could anybody >kindly tell me how to setup this file (format etc.)? I need to refine a >structure with scores of atoms in the asymmetric unit and inputting them >one by one seems too low-tech :-). > >Thank you very much and in advance. > >Tao >2/19/98 > >
Help: read atoms into GSAS by file
Dear All, When setting up refinement models in GSAS the program menu gives the option of reading atoms into GSAS by non-GSAS file. Could anybody kindly tell me how to setup this file (format etc.)? I need to refine a structure with scores of atoms in the asymmetric unit and inputting them one by one seems too low-tech :-). Thank you very much and in advance. Tao 2/19/98
Re: GSAS help
Natale, As far as I know, there is no way to constrain just one phase. As you've found, if you do, the remaining scaling factors refine to their "correct" values relative to the fixed scaling factor. Are you sure of the known wt. %, i.e. is there any amorphous material present? Ryan S. Winburn Materials Characterization Lab. Center for Main Group Chemistry North Dakota State University P.O. Box 5516 Fargo, ND 58105 Phone: 1-701-231-8341 Fax: 1-701-231-8831 E-mail: [EMAIL PROTECTED] See our website @ http://qxrd.chem.ndsu.nodak.edu/ - Original Message - From: Natale Perchiazzi <[EMAIL PROTECTED]> To: <[EMAIL PROTECTED]> Sent: Friday, February 19, 1999 9:00 AM Subject: GSAS help >Dear All, >I am trying to do quantitative analysis using GSAS. I have to analyze some >mixtures with a known fraction of one phase. How can I constrain in GSAS one >phase fraction (weight %) to a given value, in the meantime allowing the >remaining phase fractions to vary? >I have unsuccessfully been trying with various starting values of the phase >fraction, then switching off the refinement flag, but in the refinement the >phase fractions always converge to the (almost) same wt % values, different >(obviously, Murphy's?!) for the known phase from the expected value. Thanks >in advance for your kind attention. >Best RegardsNatale Perchiazzi >§ > Natale Perchiazzi > Dipartimento di Scienze della Terra > Università degli Studi di Pisa > Via S.Maria 53, I-56126 Pisa > tel +39 050 847269 > fax +39 050 40976 > e-mail [EMAIL PROTECTED] >§ > >
GSAS help
Dear All, I am trying to do quantitative analysis using GSAS. I have to analyze some mixtures with a known fraction of one phase. How can I constrain in GSAS one phase fraction (weight %) to a given value, in the meantime allowing the remaining phase fractions to vary? I have unsuccessfully been trying with various starting values of the phase fraction, then switching off the refinement flag, but in the refinement the phase fractions always converge to the (almost) same wt % values, different (obviously, Murphy's?!) for the known phase from the expected value. Thanks in advance for your kind attention. Best RegardsNatale Perchiazzi § Natale Perchiazzi Dipartimento di Scienze della Terra Università degli Studi di Pisa Via S.Maria 53, I-56126 Pisa tel +39 050 847269 fax +39 050 40976 e-mail [EMAIL PROTECTED] §
Re: Help: getting calculated reflection intensities out of GSAS
On Tue, 16 Feb 1999, Jean-Pierre Weber wrote: > >Sorry to bug people here again, but when I use REFLIST, I only get a list > >of peak positions and Fcsq/FcTsq. Are these the calculated peak > >intensities? Yes. > >Thank very much and in advance, > > > >Tao > >2/5/99 > > > Did you get an answer from the GSAS community ? I noticed the same, the > FOBS are missing from REFLIST. > > Hans-Peter If you set the Fobs extraction flag on (l l e in expedt), you get the Fobs as well. The cycles take a little longer (I think) so only switch it on when needed - like for Fobs / deltaF maps etc. Patrik Dr. Patrik Dahlke work ICL, South Parks Road, Oxford OX1 3QU, UK tel. +44(0)1865 272686 fax +44(0)1865 272690 priv. 36 Pinnocks Way, Botley, Oxford OX2 9DG, UK tel. +44(0)1865 438426
Re: Help: getting calculated reflection intensities out of GSAS
At 09:19 PM 2/16/99 +0100, you wrote: >>Sorry to bug people here again, but when I use REFLIST, I only get a list >>of peak positions and Fcsq/FcTsq. Are these the calculated peak >>intensities? >> >>Thank very much and in advance, >> >>Tao >>2/5/99 > > >Did you get an answer from the GSAS community ? I noticed the same, the >FOBS are missing from REFLIST. > You have to turn the FOBS flag in "least squares controls". Jim James P. Cline [EMAIL PROTECTED] Ceramics Division Voice (301) 975 5793 National Institute of Standards and Technology FAX (301) 975 5334 100 Bureau Dr. stop 8523 Gaithersburg, MD 20899-8523USA
Re: Help: getting calculated reflection intensities out of GSAS
>Sorry to bug people here again, but when I use REFLIST, I only get a list >of peak positions and Fcsq/FcTsq. Are these the calculated peak >intensities? > >Thank very much and in advance, > >Tao >2/5/99 Did you get an answer from the GSAS community ? I noticed the same, the FOBS are missing from REFLIST. Hans-Peter *** Hans-Peter Weber Section de Physique SNBL at ESRF Universite de Lausanne, BP 220, Av des Martyrs CH-1015 Lausanne, Switzerland F-38043 Grenoble E-mail:[EMAIL PROTECTED]E-mail:[EMAIL PROTECTED] Phone:(+41) 21 692 3773Phone: (+33) 476 88 2396 /2079 FAX: (+41) 21 692 3605FAX: (+33) 476 88 2694 ---Sec'yValerie Iaccheo (+41) 21 692 3774 [EMAIL PROTECTED] ***
Help: getting calculated reflection intensities out of GSAS
Sorry to bug people here again, but when I use REFLIST, I only get a list of peak positions and Fcsq/FcTsq. Are these the calculated peak intensities? Thank very much and in advance, Tao 2/5/99
Re: Help: how to get calculated reflection intensities in GSAS?
How to get calculated reflection intensities *out of* GSAS: REFLIST Tao wrote: > > As the title says. > > Thank very much and in advance, > > Tao > 2/3/99
Help: how to get calculated reflection intensities in GSAS?
As the title says. Thank very much and in advance, Tao 2/3/99
Help: Powpref (in GSAS) hangs up
Dear All, I was trying to use GSAS to do phase analysis with two phases and one histogram. But powpref hangs up the program each time I run it (after two phases were setup and the histogram was read in). I think I am running GSAS version 6 on Irix 5.3, and when I run powpref with only one phase there seems to be no problems. Does anyone experience similar problems before? I would greatly appreciate any advice or comments here. Another question is not that urgent but has puzzled me for a while. I noticed when using different peak cut-off values to treat (run powpref) histograms (w in setting up the histogram) in GSAS, the statistics can sometime change quite a bit. What's the physical significance of this w? And how should we properly set its value in refinement (the default is 1% I think)? Thank very much for your help in advance. Tao 11/30/98
Re: Help: use GSAS for phase analysis
Hi, Concerning the "phase composition". Exactly what is it used for? > Dear Tao (and others), > The phase fractions are proportional to "mole fraction unit cells" of each > phase in the sample. They need not sum to unity but can be rescaled by hand > if desired. The .lst file output from GENLES converts the phase fractions > to wt. fractions based upon the actual atom types, positions and atom > fractions given for each phase. The "phase composition" given elsewhere in > the .exp file is not used for this purpose. If one has just two phases the > best refinement strategy is to refine the histogram scale factor(s) and the > two phase fractions with constraints that make them the same over all > histograms and phases so that the sum of the phase fractions remains fixed > at unity. If one has more than two phases and one histogram (usual case for > x-ray diffraction) then fix the histogram scale to some convenient value > (1.0 maybe) and vary all the phase fractions with no constraints. They will > sum to some nonunitary value but the wt. fractions will be properly > normalized by GENLES. For multiple histograms this same strategy still > works. Fix the histogram scale and refine all the phase fractions > independently. > Bob Von Dreele > Jens Wenzel Andreasen"If only those geologists would let me Dept. of Mineralogy alone, I could do very well, but those Institute of Geology dreadful hammers! I hear the clink of University of Copenhagen them at the end of every cadece of the Phone: +45 33 25 20 60Bible verses." - John Ruskin, 1851
Re: Help: use GSAS for phase analysis
At 05:56 PM 10/28/98 -0800, you wrote: >Dear All, > >When using GSAS to refine and analyze multiphase (2 phases in my case) >powder data, is that "crystal phase fraction" the relative molar fraction >of one phase? If so, do I need to put constraints to make sure the sum is >one? If not so, how do I calculate the phase molar ratio from the >parameters used by GSAS (I have a rough idea that some scale factors have >to be weighted by mass absorption and other things to get phase molar >ratio) ? > >I am relatively familiar with GSAS refinement of single phase data, but >have never done multiple phase analysis and would like to listen to some >one with experience before rushing to "expedt". Any general comments, >advice and hints would also be greatly appreciated. Thank you very much >and in advance. Dear Tao (and others), The phase fractions are proportional to "mole fraction unit cells" of each phase in the sample. They need not sum to unity but can be rescaled by hand if desired. The .lst file output from GENLES converts the phase fractions to wt. fractions based upon the actual atom types, positions and atom fractions given for each phase. The "phase composition" given elsewhere in the .exp file is not used for this purpose. If one has just two phases the best refinement strategy is to refine the histogram scale factor(s) and the two phase fractions with constraints that make them the same over all histograms and phases so that the sum of the phase fractions remains fixed at unity. If one has more than two phases and one histogram (usual case for x-ray diffraction) then fix the histogram scale to some convenient value (1.0 maybe) and vary all the phase fractions with no constraints. They will sum to some nonunitary value but the wt. fractions will be properly normalized by GENLES. For multiple histograms this same strategy still works. Fix the histogram scale and refine all the phase fractions independently. Bob Von Dreele
Re: Help: use GSAS for phase analysis
It is very simple to get molar ration from GSAS multiphase refinement. You do not have to worry about constraining scale factors, etc. -- simply check output file *.lst and you will find molar ratio there. -- Dr. Peter Y. ZavalijUniversity Crystallographer Materials Research Center, SUNY at Binghamton Phone: (607)777-4623 Fax:(607)777-4623 E-mail:[EMAIL PROTECTED] http://imr.chem.binghamton.edu/zavalij/zavalij.html
Help: use GSAS for phase analysis
Dear All, When using GSAS to refine and analyze multiphase (2 phases in my case) powder data, is that "crystal phase fraction" the relative molar fraction of one phase? If so, do I need to put constraints to make sure the sum is one? If not so, how do I calculate the phase molar ratio from the parameters used by GSAS (I have a rough idea that some scale factors have to be weighted by mass absorption and other things to get phase molar ratio) ? I am relatively familiar with GSAS refinement of single phase data, but have never done multiple phase analysis and would like to listen to some one with experience before rushing to "expedt". Any general comments, advice and hints would also be greatly appreciated. Thank you very much and in advance. Tao 10/27/98
