RIET: Acta E editorial on fraudulently submitted crystal structures
Hi All, Quickish message for those who have editorial duties and/or review structure papers, where the following Acta E editorial on fraudulently submitted crystal structures may be of interest. http://journals.iucr.org/e/issues/2010/01/00/me0406/index.html http://journals.iucr.org/e/issues/2010/01/00/me0406/me0406.pdf Cheers, Lachlan --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lachlanc *at* magma.ca Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Age Concern edition of the Computing Commission and Teaching Commission newsletter
The Computing Commission and Teaching Commission has produced a joint November 2009 newsletter on the theme of Age Concern, which deals with issue concerning the slow march towards retirement of the major generation of crystallographic programmers, as further explained by David Watkin within the newsletter. http://www.iucr.org/resources/commissions/crystallographic-computing/newsletters/10 or via http://www.iucr.org/resources/commissions/crystallographic-teaching/newsletters/3 --- This issue's articles include : - the latest background and information from the UK based EPSRC funded Age Concern Project. - history and science within the Caltech based CRYRM single crystal suite; DIMS - Direct methods In Multidimensional Space software; Crunch 1.5 Direct Methods Software; the Glasgow based GX single crystal suite; the Italian based CAOS structure refinement software; Ton Spek's Platon; and a list of programs archived at Armel Le Bail's Crystallography Source Code Museum. - experience in conversion of large crystallographic Fortran-77 to C++; as well as the place of the Quick and Dirty Crystallographic Computer Program - Historical group photographs from some of the Crystallographic Computing and Teaching School of the 1970's. - Archived manuals and source code from the above mentioned software. - Teaching material of Isabella L. Karle, as she presented at the 1978 Erice School on Direct Methods for Solving Crystal Structures - A reprint of the The Analytical Theory of Point Systems (1923) by J. D. Bernal (1901-1971) Further Computing Commission newsletters are intended on theme of Age Concern : capturing the history and the crystallographic science behind past and present Small Molecule, Powder Diffraction, Protein and other crystallographic software. Submissions on this topic are welcome and encouraged. - Lachlan Cranswick --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lachlanc *at* magma.ca Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Source code for the Uni-tuebingen MEED Maximum Entropy software
Hi, Does anyone have a copy or know where the Uni-tuebingen MEED Maximum Entropy software can be obtained from? It used to be at http://www.uni-tuebingen.de/uni/pki/maxent/maxent.html Thanks, Lachlan --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lachlanc *at* magma.ca Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Obituary for John Robert (Bob) Carruthers (15 May 1945 - 17 January 2009)
In case some of you may have been familiar with Bob Carruthers, I have included the following obituary with permission of David Watkin ( david.wat...@chem.ox.ac.uk ) John Robert (Bob) Carruthers. 15 May 1945 - 17 January 2009 Bob graduated from St Edmund Hall (Oxford) having completed his Part II year doing copper chemistry with Francis Rossotti. He worked for his D. Phil. (still on copper chemistry) with Keith Prout and Francis, and it was during this work that he became interested in crystallography. For one of the materials he worked on, aquo(maleato)copper(II), he observed When the diffraction pattern was indexed, it became apparent that the crystals were unlikely to be orthorhombic, as a strange set of absences were found. The crystals were twinned. overlapped reflections were arbitrarily assigned half the measured intensity until a program was written which would include both components in the least squares. as there was not sufficient space [memory] it was necessary to rewrite the [AUTOCODE] program in [English Electric Leo Marconi] KDF9 machine language. AUTOCODE was a symbolic language, rather like a simplified FORTAN. Machine languages are basic to the electronics of the computer, and the programmer has the power and the responsibility of working hands-on with every memory location, even to the extent of synchronising the calculations with the revolutions of the bulk storage devices. So began Bob's life with computers, and his exceedingly productive partnership with John Rollett. Immediately after writing his DPhil thesis in 1969, Bob was awarded a fellowship from the Accademia Nazionale dei Lincei in collaboration with the Royal Society which enabled him to work in Rome. There, he set about working with Riccardo Spagna re- implementing the Rollett AUTOCODES in FORTRAN. This program included features such as riding and rigid-body constraints, and some of the underlying data-structure can still be found in CAOS (Cerrini S. Spagna R. (1977) Crystallographic software for a mincomputer, IV Eur. Crystallgr.Meet., Oxford, UK, Abstract A- 212). On Bob's return to Oxford he worked with Rollet and Prout, again re-writing the program from scratch but building upon his experiences in Rome. This new program, called CRYSTALS, could handle up to 9 twin components and had a good range of restraints (including facilities now often called SIMU and DELU). Perhaps the most novel feature was user-defined restraints, in which the user could define their own equation of restraint as part of the input data, which was then analytically differentiated by CRYSTALS. The equation parser and differentiating engine were all written in beautiful FORTRAN, and are still working, largely unmodified, in the current version of CRYSTALS. Bob's attitude to programming combined a meticulous attention to detail with a far reaching ability to plan on an expansive scale. After his Post Doc, Bob started work for Oxford University Computing Service, writing software for data-archiving. However, he continued to work on CRYSTALS whenever he could, and completely re-wrote the underlying data management for a third time when the university upgrade its mainframe to an International Computers Limited (ICL) 2980. In about 1979 Bob left Oxford to work for Control Data Corporation, implementing meteorology programs on their supercomputers. Apart for a brief period in the 1980's when he worked with Keith Davies at Chemical Design, Bob has spent most of his career implementing very large FORTRAN program systems, and in recent years modernising massive legacy packages. Weather forecasting may have profited from his work, but there is no doubt that crystallography lost an outstanding programmer when Bob left Oxford. When not working with computers, Bob was a dependable drinking companion and a formidable Bar Billiards enthusiast. Some of us still remember Bob and George Sheldrick working with other young crystallographers to try to drink the bar dry at ECM 4 in Oxford in 1977. His brilliance as a scientist did not spoil his personality - he as always modest, amiable and good fun -- --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lachlanc *at* magma.ca Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez
RIET: Toronto 2009 ACA Conference: deadline for Abstract submission
American Crystallographic Association 2009 conference Toronto, Ontario, Canada: July 25 - 30, 2009 http://www.cins.ca/aca2009/ - Toronto 2009 ACA Conference: deadline for Abstract submission Abstracts will be accepted until March 31, 2009 with no penalty. http://www.cins.ca/aca2009/abstracts.html - ACA 2009 Toronto student travel support / young scientist awards Thanks to support from the IUCr, there are funds available to assist young scientists and students to attend the ACA 2009 meeting in Toronto. The deadline for applications is March 31. The ACA2009 Toronto Travel Grant Application form is available via the following wepage. http://www.cins.ca/aca2009/students.html --- Other information: Abstract submission, Registration, travel advice for delegates and families of delegates for the Annual Meeting of the American Crystallographic Association is available on the ACA2009 conference website at: http://www.cins.ca/aca2009/ Sessions Information including information on Session Focus and the current list of invited speakers: http://www.cins.ca/aca2009/agenda.html Registration information and registration form: http://www.cins.ca/aca2009/registration.html Transportation and Travel including a page giving the latest links and information for crossing the USA Border into Canada. This includes the ACA2009 Toronto Travel Grant Application form. http://www.cins.ca/aca2009/transportation.html Information on Crossing the USA Border into Canada is provided at: http://www.cins.ca/aca2009/usaborder.html -- Two workshops are offered prior to the ACA meeting http://www.cins.ca/aca2009/workshops.html 1. JANA - Incommensurate Crystal Structures - Friday July 24, 2009 to Saturday July 25, 2009 Chairs: Jim Kaduk, Olivier Gourdon 2. Handling Twinning in Macromolecular Crystallography - Saturday July 25, 2009 Chairs: George Sheldrick, Garib Murshudov, Peter Zwart --- Optimised local Information on Toronto for visitors to the meeting via: http://www.cins.ca/aca2009/local.html and includes: Visiting Toronto for families by Tina Rose : a visitor guide to sites for both attendees and families. http://www.cins.ca/aca2009/files/toronto_for_families.pdf and Dave Smith's Toronto: a personal guide to restaurants and pubs in the area http://www.cins.ca/aca2009/files/daves_toronto.pdf Lachlan --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lachlanc *at* magma.ca Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: ACA 2009 Toronto student travel support / young scientist awards
American Crystallographic Association 2009 conference Toronto, Ontario, Canada: July 25 - 30, 2009 http://www.cins.ca/aca2009/ ACA 2009 Toronto student travel support / young scientist awards Thanks to support from the IUCr, there are funds available to assist young scientists and students to attend the ACA 2009 meeting in Toronto. Click on the ACA2009 Toronto Travel Grant Application. The deadline for applications is March 31. The ACA2009 Toronto Travel Grant Application form is available via the following wepage. http://www.cins.ca/aca2009/students.html --- Other information: Abstract submission, Registration, travel advice for delegates and families of delegates for the Annual Meeting of the American Crystallographic Association is available on the ACA2009 conference website at: http://www.cins.ca/aca2009/ Sessions Information including information on Session Focus and the current list of invited speakers: http://www.cins.ca/aca2009/agenda.html Registration information and registration form: http://www.cins.ca/aca2009/registration.html Transportation and Travel including a page giving the latest links and information for crossing the USA Border into Canada. This includes the ACA2009 Toronto Travel Grant Application form. http://www.cins.ca/aca2009/transportation.html Information on Crossing the USA Border into Canada is provided at: http://www.cins.ca/aca2009/usaborder.html -- Two workshops are offered prior to the ACA meeting http://www.cins.ca/aca2009/workshops.html 1. JANA - Incommensurate Crystal Structures - Friday July 24, 2009 to Saturday July 25, 2009 Chairs: Jim Kaduk, Olivier Gourdon 2. Handling Twinning in Macromolecular Crystallography - Saturday July 25, 2009 Chairs: George Sheldrick, Garib Murshudov, Peter Zwart --- Optimised local Information on Toronto for visitors to the meeting via: http://www.cins.ca/aca2009/local.html and includes: Visiting Toronto for families by Tina Rose : a visitor guide to sites for both attendees and families. http://www.cins.ca/aca2009/files/toronto_for_families.pdf and Dave Smith's Toronto: a personal guide to restaurants and pubs in the area http://www.cins.ca/aca2009/files/daves_toronto.pdf Lachlan --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lachlanc *at* magma.ca Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0
RIET: New bilingual English/Spanish beginners crystallographic teaching website
New bilingual English/Spanish beginners crystallographic teaching website Sent on behalf of Martin Ripoll ( xmar...@iqfr.csic.es ) http://www.xtal.iqfr.csic.es/Cristalografia/ -- Cristalografia - Crystallography: A new web page to attract beginners to the fascinating world of Crystallography. Crystallography is based on fundamental and multidisciplinary concepts, from Mathematics, Physics, and Chemistry. This could explain why many Universities do not offer any courses in Crystallography, or they offer only advanced courses. Physics teachers claim that teaching Bragg's Law or to conduct diffraction experiments in the lab is too elementary. For chemists and biologists Crystallography is just an analytical technique; they are interested more in the results and less in the fundamentals or in the process of structure determination. Introductory chapters of textbooks in Solid State Physics, Materials Science, Chemistry, Biology and Mineralogy often include notions of Crystallography only. Thus, teaching Crystallography seems in general to remain an unresolved matter, especially in academic institutions, probably due to the fact that it is erroneously considered as a minor technical issue, whose application and interpretation is trivial. These new pages are aimed to attract beginners to the fascinating world of Crystallography. Different chapters present fundamental concepts illustrated with many figures and animations. Topics include structure of crystals, X-rays, symmetry and lattices, scattering and diffraction (comparing old and recent experimental developments), structural resolution, the meaning of the structural model, computing, etc., without forgetting its historical context. Moreover, these web pages are offered in both English and Spanish, with the aim to reach the Spanish speaking countries. Both versions are accessible through the address: http://www.xtal.iqfr.csic.es/Cristalografia/ -- Cristalografía - Crystallography: Una nueva página para atraer a principiantes hacia el fascinante mundo de la Cristalografía. La Cristalografía como ciencia requiere de conceptos fundamentales de carácter muy multidisciplinar, Matemáticas, Física y Química. Y esta puede ser la razón por la que muchas universidades no ofrecen cursos de Cristalografía, o sólo ofrecen cursos muy avanzados. Los profesores de Física aseguran que enseñar la Ley de Bragg o llevar a cabo experimentos de difracción en los laboratorios es demasiado simplista. Y para químicos y biólogos la Cristalografía es sólo una técnica analítica, y en general se interesan más por los resultados que por las bases de la misma o por el proceso de determinación estructural. Por otra parte, los libros de texto en Física del Estado Sólido, en Ciencia de los Materiales, Química, Biología y Mineralogía suelen incluir tan sólo algunas nociones de Cristalografía. Así pues, en general la enseñanza de Cristalografía parece seguir siendo una cuestión sin resolver, especialmente en las instituciones académicas, probablemente debido al hecho de que erróneamente se considera como una técnica menor, cuya aplicación e interpretación es trivial. Estas nuevas páginas tienen como objetivo atraer a los principiantes al fascinante mundo de la Cristalografía. Están presentadas en forma de capítulos (ilustrados con muchas figuras y animaciones) que incluyen tópicos fundamentales tales como aspectos generales sobre estructura de los cristales, los rayos X, la simetría y las redes, los fenómenos de dispersión y difracción (incluyendo los desarrollos experimentales más recientes), la resolución estructural, el significado del modelo estructural, cálculo cristalográfico, etc., sin olvidar el contexto histórico de todo ello. Además, con el objeto de hacerlas llegar más fácilmente a los países de habla hispana estas páginas se ofrecen también en español, además del inglés. Ambas versiones pueden encontrarse a través del enlace: http://www.xtal.iqfr.csic.es/Cristalografia/ -- --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lachlanc *at* magma.ca Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Abstract submission and Registration for ACA 2009 conference - Toronto, Ontario, Canada: July 25 - 30, 2009
American Crystallographic Association 2009 conference Toronto, Ontario, Canada: July 25 - 30, 2009 Abstract submission, Registration, travel advice for delegates and families of delegates for the Annual Meeting of the American Crystallographic Association is available on the ACA2009 conference website at: http://www.cins.ca/aca2009/ Sessions Information including information on Session Focus and the current list of invited speakers: http://www.cins.ca/aca2009/agenda.html Registration information and registration form: http://www.cins.ca/aca2009/registration.html Transportation and Travel including a page giving the latest links and information for crossing the USA Border into Canada. This includes the ACA2009 Toronto Travel Grant Application form. http://www.cins.ca/aca2009/transportation.html Information on Crossing the USA Border into Canada is provided at: http://www.cins.ca/aca2009/usaborder.html -- Two workshops are offered prior to the ACA meeting http://www.cins.ca/aca2009/workshops.html 1. JANA - Incommensurate Crystal Structures - Friday July 24, 2009 to Saturday July 25, 2009 Chairs: Jim Kaduk, Olivier Gourdon 2. Handling Twinning in Macromolecular Crystallography - Saturday July 25, 2009 Chairs: George Sheldrick, Garib Murshudov, Peter Zwart --- Optimised local Information on Toronto for visitors to the meeting via: http://www.cins.ca/aca2009/local.html and includes: Visiting Toronto for families by Tina Rose : a visitor guide to sites for both attendees and families. http://www.cins.ca/aca2009/files/toronto_for_families.pdf and Dave Smith's Toronto: a personal guide to restaurants and pubs in the area http://www.cins.ca/aca2009/files/daves_toronto.pdf Lachlan --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lachlanc *at* magma.ca Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0
RIET: Re: I am a newcome, how can I begin my rietveld refinement analysis
Moderate self citation alert follows - the practical notes from the Canadian Powder Diffraction Workshop give starting practical on fitting using GSAS which might help guide starting refinements if you following the manual examples. http://www.cins.ca/cpdw/notes.html Lachlan. At 08:11 AM 11/30/2008 +0800, Mingtao Li wrote: Hi, everyone, I am a newcome to Rietveld refinement. Actually I am a student majored in photocatalytic splitting water for hydrogen production. We want to analysis the structures of our photocatalysts via rietveld method. For that purpose we got a X'pert Pro diffractionmeter from Panalytica about 3 years ago. But rietveld is too difficult to start. Now I have read some books and downloaded some programs from ccp14 such as fullprof, checkcell and so on. Also I have tested some examples. However I am still confused. How can I determine the initial value of some parameters such as U, V and W. Maybe I need a Instrumental Resolution Function file, but how can set that file? Can anybody give me some advice about this? thanks a million. -- Mingtao Li State Key Laboratory of Multiphase Flow in Power Engineering School of Energy and Power Engineering Xi'an Jiaotong University Xi'an, 710049 P.R.China Tel: +86-29-8266 8296 Fax: +86-29-8266 9033 Email: [EMAIL PROTECTED] --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lachlanc *at* magma.ca Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: availability of Golden Book of Phase Transitions, Wroclaw (2002)
A quick query for people A few of the ICSD crystal structure entries (such as [Metathenardite] Disodium sulfate(VI)) have references to: Golden Book of Phase Transitions, Wroclaw (2002) Does anyone know if this book really exists and where it can be obtained from? Even http://www.abebooks.com/ does not seem to know about it. Thanks in advance, Lachlan --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lachlanc *at* magma.ca Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Final reminder: 2008 Crystallographic Computing School
The registration deadline for the 2008 Crystallographic Computing School is in two days: *** July 25 *** The schedule of the program including abstracts from all speakers is available here: http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/program.html This program puts a strong weight on fostering one-on-one interactions. There will be only 16 lectures of 45 minutes each (12 hours total) but more than 20 hours of tutorials and demonstrations. Don't miss this unique opportunity for close interaction with the developer community! On behalf of the organizing committee: A. L. Spek (Utrecht University , Netherlands) R. Grosse-Kunstleve (LBNL, USA) M. Yao (Hokkaido University, Japan) A. Nakagawa (Osaka Institute of Protein, Japan) H. Powell (MRC, UK) L. Cranswick (NRC , Canada) --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lachlanc *at* magma.ca Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Crystallographic Software Fayre at IUCr 2008 Osaka Congress - 26th to 29th August
Crystallographic Software Fayre at IUCr 2008 Osaka Congress http://www.iucr.org/iucr-top/comm/ccom/2008softwarefayre/ Thanks to the generosity of the IUCr 2008 Osaka Congress organisers, there will be a non-Commercial Crystallographic Software Fayre at the IUCr Osaka 2008 Congress from Tuesday 26th August to Friday 29th August 2008. Current booked sessions include Amplimodes - J.M. Perez-Mato, M.I. Aroyo, D. Orobengoa Bilbao Crystallographic Server - M.I. Aroyo, J.M. Perez-Mato, D. Orobengoa CCTBX - Ralf W. Grosse-Kunstleve Crystals - David Watkin Isodisplace - Harold T. Stokes and Branton Campbell Jana 2006 - Michal Dusek and Lukas Palatinus Superflip - Arie van der Lee and Lukas Palatinus USPEX - Andriy Lyakhov and Artem R. Oganov --- Booked session times are listed at: http://www.iucr.org/iucr-top/comm/ccom/2008softwarefayre/software.html Developers of non-commercial crystallographic software can still book time slots for presentations at Osaka as described via the above weblink. Lachlan --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lachlanc *at* magma.ca Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: CNCC Canadian student travel award winners to IUCr Osaka congress and list of Canadian delegates to IUCr congress
The following is sent on behalf of the Canadian National Committee for Crystallography (CNCC) and mainly for Canadian based crystallographers, including those who have donated to the Larry Calvert CNC/IUCr Trust Fund student travel award: http://www.cins.ca/cncc/calvert.html The three students award winners for funding support to attend the IUCr Osaka Congress in August are: * Daniel Lee (Department of Biochemistry, Queen's University) * Nobohiku Watanabe (Department of Biochemistry, University of Alberta) * Jimin Zheng (Department of Biochemistry, Queen's University) and their IUCr Osaka abstracts are listed at: http://www.cins.ca/cncc/calvert_iucr_awardees_2008.html -- The CNCC also funds the Canadian Division Pauling Poster Prize poster prize at the American Crystallographic Association conferences and the list of student winners for the last three years are: # 2008 Canadian Division Winner: Konstantin Popovic (P084) # 2007 Canadian Division Winner: Magdalena Korczynska (SP027) # 2006 Canadian Division Winner: Lisa Pell (S-P097) http://www.cins.ca/cncc/aca_poster_awardees.html -- The Canadian delegates to the XXIst General Assembly of the IUCr - Osaka, Japan, 23rd to 31st August 2008 are ( http://www.cins.ca/cncc/delegates.html ): * Professor Louis T.J. Delbaere, Chair * Dr Pamela Whitfield, delegate * Dr. Joseph Schrag, delegate * Dr James Britten (Alternate) * Lachlan Cranswick (Alternate) If Canadian based crystallographers have any issues they would like to be considered/raised at the IUCr assembly meetings in Osaka, they can contact the delegates individually or collectively. Contact information for the above delegates are listed at: http://www.cins.ca/cncc/ccc.html -- Lachlan Cranswick (CNCC member) http://www.cins.ca/cncc/ --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lachlanc *at* magma.ca Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: After 25 years: photos from the 1983 Crystallographic Computing School on the web
The 1983 Crystallographic Computing School, organised by Prof. Sydney Hall and Prof. Tamaichi Ashida, was held in Kyoto, Japan at the same site as the upcoming IUCr Crystallographic Computing School: the Kansai Seminar House. Thanks to Prof Atsushi Nakagawa, pictures of that 1983 Computing School are now on the IUCr Computing Commission website at: http://www.iucr.org/iucr-top/comm/ccom/1983school/ Many young faces can be seen in the album. The album includes not only the School itself but also the excursion to Nara and the Institute for Protein Research at Osaka University. Information, including program and registration on the upcoming IUCr Crystallographic Computing School 2008 * Sharing our knowledge * Kyoto, Japan, August 18-23 - is available on the school webpage: http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/ - --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: IUCr Crystallographic Computing School 2008 : updated announcement
IUCr Crystallographic Computing School 2008 * Sharing our knowledge * Kyoto, Japan, August 18-23 http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/program.html The IUCr Crystallographic Computing School 2008 school aims to bring together both computational methods developers and users interested in looking beyond the interface. The format of the school fosters exchange of ideas via formal lectures, afternoon tutorials, coding challenges and code comparison sessions. The world-wide crystallographic community (including macro- and small-molecule crystallography, powder diffraction, and small-angle scattering) is invited to an intensive session of working together and learning from each other. The schedule of the program is available via the web link above. Abstracts are being added. Thanks to support from sponsors, we have been able to keep the registration cost (including accommodation and meals) below 70,000 YEN (ca. 430 EUR, 665 USD). The number of attendees is limited to 80 students. For more information visit the web site above. The registration deadline is July 25th, 2008. Organizing committee: A. L. Spek (Utrecht University , Netherlands) R. Grosse-Kunstleve (LBNL, USA) M. Yao (Hokkaido University, Japan) A. Nakagawa (Osaka Institute of Protein, Japan) H. Powell (MRC, UK) L. Cranswick (NRC , Canada) --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Closing the SDPDRR-3
The SDPDRR-3 is closed, successfully. The organizers thank a lot the participants, those who downloaded the data (170), and those who took time and find courage for sending the answers (9 participants, 12 solution submissions, including 7 solutions during the last days) ! Seven different programs were used for structure solution : ESPOIR, EXPO, FOX, PSSP, SHELX, SUPERFLIP, TOPAS. Results with a provisory short conclusion are available at : http://sdpd.univ-lemans.fr/SDPDRR3/results/ A paper giving deepest and finest details is planned to be published. A poster will be presented during the IUCr meeting XXI, Osaka. A. Le Bail [EMAIL PROTECTED] L.M.D. Cranswick [EMAIL PROTECTED] --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: The SDPDRR-3 after 6 weeks: 123 downloads and 3 submissions
At half the SDPD (Structure Determination by Powder Diffractometry) round robin 3 : 123 data downloads and 3 solution submissions. A few other relevant numbers: ~40,000 crystal structures published per year, ~200 SDPDs per year, 10 software able to solve a structure from powder data (meaning that 3 maximum are successful up to now), 650 subscribers to the SDPD mailing list http://www.cristal.org/sdpd/ (do they really need 3 years on average to solve one of these 200 SDPDs ?). Deadline : Wednesday 30th April 2008. http://sdpd.univ-lemans.fr/SDPDRR3/ The organizers (Armel Le Bail Lachlan Cranswick) --- --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Registration update for 2008 Kyoto IUCr Crystallographic Computing School
Kyoto Crystallographic Computing School - Sharing our knowledge Registration and program information now available (details below) Kansai Seminar House, Kyoto, Japan Monday 18th - Saturday 23rd August 2008 (just prior to the Osaka IUCr 2008 congress) http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/ School Organisers: Prof Anthony Spek (Utrecht), Prof. Min Yao (Sapporo), Dr Ralf Grosse-Kunstleve (Berkeley), Dr Harry Powell (Cambridge), Prof. Atsushi Nakagawa (Osaka), Lachlan Cranswick (Chalk River) --- Introduction: During the first conference on crystallographic computing held at the Pennsylvania State College, USA in 1950, Ray Pepinsky's noted that solving the major computing problems would 'require many minds. Our aim here is to share what we know - to cross-pollinate our minds.' With this in mind, the school aims are to have the crystallographic computing experts of the present, help train and inspire a generation of experts for the future. This will be achieved by the use of an excellent (and full) program of lectures and tutorials. http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/program.html --- The Venue The 2008 Crystallographic Computing School will be held at the Kansai Seminar house; at the town of Kyoto. Kyoto is the cultural center of Japan with its long history. The modern city treasures its heritage with its 1600 Buddhist temples, 400 Shinto shrines, and its exquisite gardens. Kyoto is also a center of Japanese tradition. The Kansai Seminar House was originally derived from a movement initiated in Germany by the Christian Churches soon after World War II. The influence reached Japan in the 1960's and the Kansai Seminar House was founded in Shugakuin, Kyoto in 1967. Contributions came from the Christian Academy Movement of Germany, churches affiliated with NCC-USA, and Japan. http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/venue.html --- Registration Costs (and accommodation) Thanks to the generosity of current conference sponsors, the following registrations costs apply (the school is limited to a total of 80 students, so it would be best to register earlier, not later): http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/registration.html * 70,000 JPY which includes the cost of Shared style accomodation (Western or Japanese) at the Kansai Seminar House and all meals, arriving on Monday the 18th of August (depending on exchange rate, this is around USD$650 or ~445 Euros) * 81,150 JPY which includes the cost of Shared style accomodation (Western or Japanese) at the Kansai Seminar House and all meals, arriving on the day before on Sunday the 17th of August (depending on exchange rate, this is around USD$760 or ~520 Euros) * 40,000 JPY for registrants taking external hotel accommodation (includes cost of breakfast, lunches and dinners). (depending on exchange rate, this is around USD$380 or ~255 Euros) * Accompanying Person : 16,000 JPY (Outside Accomodation but with evening meals at the Kansai Seminar House). (depending on exchange rate, this is around USD$150 or ~100 Euros) Current Sponsors: IUCr2008 Osaka: http://www.iucr2008.jp/ Cambridge Crystallographic Data Centre: http://www.ccdc.cam.ac.uk/ CCP4: http://www.ccp4.ac.uk/ Hampton Research: http://www.hamptonresearch.com/ Infocom: http://www.infocom.co.jp/bio/ Phenix: http://www.hamptonresearch.com/ Rigaku: http://www.rigaku.com/ --- Promotional Poster: (please feel free to print this out and pin up on your department notice-board) http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/files/kyoto2008.pdf --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: 2nd announcement: Alberta Powder Diffraction Workshop, 14th May to 16th May 2008, University of Alberta, Edmonton, Canada
Alberta Powder Diffraction Workshop on Powder Diffraction, Rietveld and Clay Analysis Central Academic Building, University of Alberta, Edmonton, Alberta, Canada WWW: http://www.cins.ca/apdw/ Organisers: Dr Dipo Omotoso (Natural Resources Canada) Professor Doug Ivey (University of Alberta) Speakers: Dr Robert Von Dreele (Argonne National Laboratory, USA) Dr Reinhard Kleeberg (Technische Universitat Bergakademie Freiberg, Germany) Dr Ian Swainson (National Research Council of Canada, Chalk River) Lachlan Cranswick(National Research Council of Canada, Chalk River) The first two days have the main theme of the fundamentals of using powder diffraction, and assisting participants in using the Rietveld method. Lectures on a variety of topics are planned for the morning, with the afternoon practical sessions concentrating on using GSAS for performing Rietveld analysis for structure refinement and quantitative phase analysis. The third day is on quantitative clay analysis using the Rietveld method via the BGMN software program. Registration Costs : Students: Cdn $200 (includes all taxes) Other:Cdn $400 (includes all taxes) This cost includes hard-copies of notes, GSAS manual, workshop tutorial manual. University dorm style accommodation is available starting at Cdn $49 per night and university Conference Centre Guest Rooms starting at Cdn $95 per night are available. http://www.cins.ca/apdw/accomm.html Closing Date for Registration is Friday, April 18th 2008. Payment by cheque or by credit card information. http://www.cins.ca/apdw/registration.html -- Travel information web-links: http://www.cins.ca/apdw/travel.html -- Talks include : Introduction to Powder Diffraction and Powder Diffraction Hardware Introduction to the basics of crystallography Sample preparation, data collection considerations and phase identification using powder X-ray diffraction Introduction to Powder Profile Refinement Profile Refinement with GSAS Synchrotron and Neutron Experiments Freely available powder diffraction Software Clay mineral quantification using the Rietveld method -- If there are students and/or XRD users in your institute who might benefit from attending such a workshop, it would be appreciate it this were brought to their attention. There is a PDF poster for the workshop at: http://www.cins.ca/apdw/files/alberta_workshop_poster.pdf -- --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: 2008 Kyoto IUCr Crystallographic Computing School - Sharing our knowledge
(preliminary announcement) Kyoto Crystallographic Computing School Kansai Seminar House, Kyoto, Japan Monday 18th - Saturday 23rd August 2008 (just prior to the Osaka IUCr 2008 congress) http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/ School Organisers: Prof Anthony Spek (Utrecht), Prof. Min Yao (Sapporo), Dr Ralf Grosse-Kunstleve (Berkeley), Dr Harry Powell (Cambridge), Prof. Atsushi Nakagawa (Osaka), Lachlan Cranswick (Chalk River) --- Introduction: During the first conference on crystallographic computing held at the Pennsylvania State College, USA in 1950, Ray Pepinsky's noted that solving the major computing problems would 'require many minds. Our aim here is to share what we know - to cross-pollinate our minds.' School Aims: To have the crystallographic computing experts of the present, help train and inspire a generation of experts for the future. This will be achieved by the use of an excellent (and full) program of lectures and tutorials. Speakers are listed at: http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/speakers.html --- The Venue The 2008 Crystallographic Computing School will be held at the Kansai Seminar house; at the town of Kyoto. The 2008 Crystallographic Computing School will be held at the Kansai Seminar house in Kyoto. Kyoto is the cultural center of Japan with its long history. The modern city treasures its heritage with its 1600 Buddhist temples, 400 Shinto shrines, and its exquisite gardens. Kyoto is also a center of Japanese tradition. The Kansai Seminar House The Kansai Seminar House was originally derived from movement initiated in Germany by the Christian Churches soon after World War II. The influence reached Japan in the 1960's and the Kansai Seminar House was founded in Shugakuin, Kyoto in 1967. Contributions came from the Christian Academy Movement of Germany, churches affiliated with NCC-USA, and Japan. http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/venue.html --- Costs (and accomodation) We hope, pending completion of sponsorship contributions, that we may be able to keep the entire costs for participants (including accommodation and meals) below the equivalent of 500 Euros. http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/registration.html --- Existing sponsors are listed on the webpage and currently include: IUCr2008 Osaka and International Union of Crystallography (IUCr) http://www.iucr2008.jp/ Cambridge Crystallographic Data Centre: http://www.ccdc.cam.ac.uk/ Hampton Research: http://www.hamptonresearch.com/ Rigaku: http://www.rigaku.com/ --- Promotional Poster: (please feel free to print this out and pin up on your department notice-board) http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/files/kyoto2008.pdf --- --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: CPD-IUCr sponsored SDPD Round Robin 3
The Commission on Powder Diffraction (CPD) of the International Union of Crystallography (IUCr) is sponsoring a round robin on structure determination by powder diffractometry (SDPD). The purpose is to compare different methods of structure solution on the identical sets of measurements. The results will be published in the open literature. This initiative follows the 1998 and 2002 previous SDPD Round Robin of which the short conclusions were published in CPD Newsletters 25 29. There is a dozen of different methods that can yield the expected result (atomic coordinates) from a powder pattern, the most recent being by charge flipping. Not even speaking of prediction means which do not need the diffraction data. Informations can be found within the previous CPD Newsletters including the recent issue N°35. http://www.iucr-cpd.org/ More details and the data for two samples are available at : http://sdpd.univ-lemans.fr/SDPDRR3/ Deadline : Wednesday 30 April 2008. Best wishes ! Armel Le Bail Lachlan Cranswick February 1st, 2008 --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: 2008 Kyoto Crystallographic Computing School - Sharing our knowledge
Preliminary announcement for the 2008 Kyoto Crystallographic Computing School Sharing our knowledge August 18-23, 2008 Kansai Seminar House, Kyoto, Japan School Organizers: A. L. Spek (Utrecht University, Netherlands) R. Grosse-Kunstleve (LBNL, USA) M. Yao (Hokkaido University, Japan) A. Nakagawa (Osaka University, Japan) H. Powell (MRC, UK) L. Cranswick (NRC, Canada) The Kyoto Crystallographic Computing School aims to bring together developers and users interested in looking beyond the interface. The school is structured to foster the exchange of ideas via formal lectures, afternoon tutorials, coding challenges and code comparison sessions. During the first conference on crystallographic computing held at the Pennsylvania State College, USA in April 1950, Ray Pepinsky's introduction noted that solving the major computing problems would require many minds. Our aim here is to share what we know - to cross-pollinate our minds. Currently, there is a wide range of crystallographic software under development, including larger community projects such as Clipper/CCP4, CCTBX/Phenix, DANSE, and Age Concern. These do not only develop new methods, but also harvest the knowledge of previous generations. The Kyoto Crystallographic Computing School invites the extended community to an intensive session of working together and learning from each other. For more information URL: http://www.iucr.org/iucr-top/comm/ccom/schools.html Contact person: Min Yao at [EMAIL PROTECTED] --- --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Alberta Powder Diffraction Workshop, 14th May to 16th May 2008
Alberta Powder Diffraction Workshop on Powder Diffraction, Rietveld and Clay Analysis Central Academic Building, University of Alberta, Edmonton, Alberta, Canada WWW: http://www.cins.ca/apdw/ Organisers: Dr Dipo Omotoso (Natural Resources Canada) Professor Doug Ivey (University of Alberta) Speakers: Dr Robert Von Dreele (Argonne National Laboratory, USA) Dr Reinhard Kleeberg (Technische Universität Bergakademie Freiberg, Germany) Dr Ian Swainson (National Research Council of Canada, Chalk River) Lachlan Cranswick(National Research Council of Canada, Chalk River) The first two days have the main theme of the fundamentals of using powder diffraction, and assisting participants in using the Rietveld method. Lectures on a variety of topics are planned for the morning, with the afternoon practical sessions concentrating on using GSAS for performing Rietveld analysis for structure refinement and quantitative phase analysis. The third day is on quantitative clay analysis using the Rietveld method via the BGMN software program. Registration Costs : Students: Cdn $200 (includes all taxes) Other:Cdn $400 (includes all taxes) This cost includes hard-copies of notes, GSAS manual, workshop tutorial manual. University dorm style accommodation is available starting at Cdn $49 per night and university Conference Centre Guest Rooms starting at Cdn $95 per night are available. http://www.cins.ca/apdw/accomm.html Closing Date for Registration is Friday, April 18th 2008. Payment by cheque or by credit card information. http://www.cins.ca/apdw/registration.html -- Travel information web-links: http://www.cins.ca/apdw/travel.html -- Talks include : Introduction to Powder Diffraction and Powder Diffraction Hardware Introduction to the basics of crystallography Sample preparation, data collection considerations and phase identification using powder X-ray diffraction Introduction to Powder Profile Refinement Profile Refinement with GSAS Synchrotron and Neutron Experiments Freely available powder diffraction Software Clay mineral quantification using the Rietveld method -- If there are students and/or XRD users in your institute who might benefit from attending such a workshop, it would be appreciate it this were brought to their attention. There is a PDF poster for the workshop at: http://www.cins.ca/apdw/files/alberta_workshop_poster.pdf -- --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Larry Calvert travel awards to IUCr 2008, Osaka, Japan
Posted on behalf of the Canadian National Committee for Crystallography (CNCC) http://www.cins.ca/cncc/ === Canadian National Committee for the IUCr - Larry Calvert travel award for IUCr 2008, Osaka, Japan Application deadline: Monday, February 11th, 2008 Summary: The Canadian National Committee for the IUCr is sponsoring travel awards for deserving graduate students in crystallography, currently studying in Canada and wishing to attend the IUCr Congress. Only students registered in M.Sc. and Ph.D. programs will be considered for these awards. Travel awards of Cdn $750.00 each will be provided to be used towards the cost of travel and related expenses to the IUCr Congress. Full information on how to apply is at the following Canadian National Committee for Crystallography (CNCC) webpagee: http://www.cins.ca/cncc/calvert_trust_iucr2008.html --- --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: New version of XRD2DScan for analysing 2D diffraction data
sent of behalf of Alejandro Rodriguez Navarro ( [EMAIL PROTECTED] ) --- New version of XRD2DScan for analysing 2D diffraction data XRD2DScan is a Windows software tool for displaying and analyzing two-dimensional (2D) X-ray diffraction patterns of polycrystalline samples collected using a diffractometer equipped with a 2D or area detector (Image plate, CCD, Multy-wire). It is now available a new version (2.0) of the sotware http://www.ugr.es/~anava/xrd2dscan.htm Gallery of some useful features at: http://www.ugr.es/~anava/some_important_features_of_xrd2d.htm It is fully renovated, has new options and is much more powerful. Main features of XRD2DScan software ( New version 2.0 available ) * Automatic recognition of Bruker (SMART APEX, GADDS, PROTEUM), Oxford Diffraction (SAPPHIRE), Mar Research, ADSC, TIFF, BMP (New) data file formats from 256 x 256 to 2500 x 2500 pixels in size. In case you need other formats please contact the author. * 2Theta and Psi scans from selected pixels within an angular or rectangular sector. * d-spacing as a function of Psi angle for selected Debye ring. * 5 different centering procedures implemented. * Automatic background, peak search and peak integration in 2Theta and Psi scans. * Addition and substraction of 2D patterns * Logbook reporting all user actions and processed information * History window showing last loaded frames. (New) * Mineral database and automatic identification tool. (New) * Batch processing of an unlimited number of files * Pole figure generation and analysis tool (New). * It allows the use of modern single-crystal diffractometers equipped with area detectors as sophisticated material research / powder diffractometers. * Custom features can be develop upon request. * Operating system: Windows 98, 2000, XP and Vista (New). - --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: November 2007 issue of the IUCr Computing Commission newsletter on-line
The November 2007 Seventh issue of the IUCr Computing Commission newsletter is available as an Adobe Acrobat PDF file via: http://www.iucr.org/iucr-top/comm/ccom/newsletters/2007nov/ Besides having articles of general interest, this edition has the theme: 'Crystallographic Computing at Oak Ridge National Laboratory: 1954 to 1968' by William Busing Related to this is an addendum file of historical Oak Ridge National Laboratory software reports within an Adobe Acrobat PDF file The list of articles in this edition is given below. == == Crystallographic Computing at Oak Ridge National Laboratory: # Crystallographic Computing at Oak Ridge National Laboratory: 1954 to 1968 - William R. Busing # Early Stereoscopic Drawings generated by ORTEP-I for two crystallographic meetings: 1965 and 1966 - Carroll K. Johnson * Stereoscopic Drawings prepared for the joint ACA and MSA meeting, Gatlinburg, Tennesee, USA, June 27 - July 2, 1965. * Stereoscopic Drawings of Myoglobin, Vitamin B-12 coenzyme, and poly-L-alanine. Prepared for the Second Biophysical Congress, Vienna, Austria, September 5-9, 1966. == == Other Articles : # What you can expect from Jana2006 - Vaclav Petricek and Michal Dusek # Report from the GSAS-II Workshop: May 10-11, 2007 - Brian H. Toby and Robert B. Von Dreele # cctbx news - Luc J. Bourhis, Ralf W. Grosse-Kunstleve and Paul D. Adams # Rietveld refinement of structural distortion-mode amplitudes - Branton J. Campbell, John S. O. Evans, Francesca Perselli and Harold T. Stokes # MAX3D - Visualization of Reciprocal Space Volumes - Jim Britten and Weiguang Guan == == Newsletter 8 Addendum: Following historical software reports courtesy of ORNL : # A crystallographic least squares refinement program for the IBM 704, ORNL-CF-59-4-37, Oak Ridge, TN : Oak Ridge National Laboratory, 1959. - W. R. Busing and H. A. Levy # A crystallographic function and error program for the IBM 704, ORNL-CF-59-12-3, Oak Ridge, TN : Oak Ridge National Laboratory, 1959. - W. R. Busing and H. A. Levy # OR ABS : a FORTRAN program for calculating single crystal absorption corrections, ORNL-TM-229, Oak Ridge, TN : Oak Ridge National Laboratory, 1962. - D. J. Wehe, W. R. Busing and H. A. Levy # OR GLS : a general fortran least squares program, ORNL-TM-271, Oak Ridge, TN : Oak Ridge National Laboratory, 1962. - W. R. Busing and H. A. Levy # OR FLS, A Fortran crystallographic least-squares program, ORNL-TM-305, Oak Ridge, TN : Oak Ridge National Laboratory, 1962. - W. R. Busing, K. O. Martin, and H. A. Levy # OR FFE, a FORTRAN crystallographic function and error program, ORNL-TM-306, Oak Ridge, TN : Oak Ridge National Laboratory, 1964. - W. R. Busing, K. O. Martin, and H. A. Levy # OR TEP : A Fortran thermal-ellipsoid plot program for crystal structure illustrations, ORNL-3794, Oak Ridge, TN : Oak Ridge National Laboratory, 1965. - Carroll K. Johnson # OR TEP-II : a FORTRAN Thermal-Ellipsoid Plot Program for crystal structure illustration, ORNL-5138, Oak Ridge, TN : Oak Ridge National Laboratory, 1976. - Carroll K. Johnson == == Call for Contributions to the Next CompComm Newsletter The ninth issue of the Compcomm Newsletter is expected to appear around August of 2009 (2008 being an IUCr congress year) with the primary theme to be determined. If no-one is else is co-opted, the newsletter will be edited by Lachlan Cranswick. Contributions would be also greatly appreciated on matters of general interest to the crystallographic computing community, e.g. meeting reports, future meetings, developments in software, algorithms, coding, historical articles, programming languages, techniques and other news. http://www.iucr.org/iucr-top/comm/ccom/newsletters/ == == Previous Issues of the IUCr Computing Commission newsletter are online: 2006 * Compcomm Newsletter No. 7, November 2006 - 7th issue with the theme of Understanding Crystal Structures. Editors - Simon Parsons and Lachlan Cranswick 2005 * Compcomm Newsletter No. 6, September 2005 - Sixth issue with the theme of Presentations from the IUCr Crystallographic Computing School, Certosa di Pontignano, University of Siena, Tuscany, Italy, Thursday 18th - Tuesday 23rd August 2005. Newsletter
RIET: Pre-Osaka 2008 IUCr Congress donations to Larry Calvert CNC/IUCr Trust Fund Award
Sent on behalf of the Canadian National Committee for Crystallography http://www.cins.ca/cncc/ To the Canadian crystallographic community: The Canadian National Committee for Crystallography shall soon be sending out an advertisement for applications to the Larry Calvert CNC/IUCr Trust Fund Award. We have limited travel funds to contribute to the sending of graduate students to the IUCr meeting in Osaka in 2008, as explained on the website: http://www.cins.ca/cncc/calvert.html At the present time we can provide two subsidies of $750 (or one of $1500). However, we do accept donations to the travel fund which by default will be split 50% to awards and 50% to increase the fund's principal. Donors may request other splits, including having their donations go entirely to a travel award. We will provide income tax receipts for the donors. Contributions must be made to the L.D. Calvert CNC/IUCr Trust Fund and sent to: L.D. Calvert CNC/IUCr Trust Fund Canadian National Committee for Crystallography, c/o Dr Marie Fraser, Treasurer Department of Biological Sciences University of Calgary 2500 University Drive NW, Calgary, Alberta, T2N 1N4 Canada --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Re: Data Conversion Software
PowDLL : http://users.uoi.gr/nkourkou/powdll.htm Input data formats include: Rigaku RAW, Jade MDI, Rigaku RIG Can can output to GSAS Lachlan Does anyone know of a program to convert Rigaku Ultima-III data files to GSAS data and instrument files? Thanks, David Lee, Ph.D. SMRL, The Ohio State University Dept. of Materials Science and Engineering 2041 College Rd Columbus, OH 43210 (614)-688-3182 --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: low angle peak profile standard for neutron diffraction at 2.37A
Hi, Can anyone recommend a low angle peak profile standard for neutron diffraction that would work at 2.37A? Preferably something that gives a starting peak around 5 deg 2-theta at 2.37A? It could be using magnetic peaks at low temperature (at 4K) if required. Thanks in advance, Lachlan --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Updated software and publication list for Charge Flipping
Updates below from the lastpost: VESTA (Visualization for Electronic and STructural Analysis) by Koichi Momma and Fujio Izumi : Can input the *.xplor output from Superflip and delete the negative isosurfaces instantly to see only positive ones. http://www.geocities.jp/kmo_mma/crystal/en/vesta.html --- Papers: Topas related: A charge-flipping algorithm incorporating the tangent formula for solving difficult structures: Acta Cryst. (2007). A63, 400-406 A. A. Coelho SUPERFLIP - a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions: J. Appl. Cryst. (2007). 40, 786-790 L. Palatinus and G. Chapuis --- For those who have not seen it yet: in demonstrating the Charge Flipping strucure solution algorithm of Oszlanyi and Suto [Acta Cryst. (2004), A60, 134-141; Acta Cryst. (2005). A61, 147-152], there is a marvellous Java applet written by Nicolas Schoeni and Gervais Chapuis at: http://escher.epfl.ch/flip/ It can also be downloaded as a standalone file: http://escher.epfl.ch/flip/flip.jar Solving the [2D] structure seems quite magical. Via David Watkin: Create a simple molecule - chlorobenzene - and it will recover it very quickly. Create something with pseudo-symmetry, and it struggles. Fiddle with the boxes in the middle pane, and sometimes it works. Even more intriguing, clear the partial solution and simply start the charge flipping again, and because the start is random, it may work. -- Charge Flipping is implemented within: Superflip by Lukas Palatinus and Gervais Chapuis http://superspace.epfl.ch/superflip/ Some example files single crystal and powder at: http://superspace.epfl.ch/superflip/examples.html Superflip is a computer program for application of the charge-flipping algorithm to structure solution of crystal structures from diffraction data. Superflip works in arbitrary dimension and can be therefore used for solution of normal periodic structures, modulated structures and also quasicrystals. SUPERFLIP - a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions: J. Appl. Cryst. (2007). 40, 786-790 L. Palatinus and G. Chapuis --- Ton Spek's Platon/System S (titled as Flipper): http://www.cryst.chem.uu.nl/platon/ ftp://xraysoft.chem.uu.nl/pub - The latest distribution of the Crystals single crystal suite (1 July 2007) has a link to Superflip provided by Arie van der Lee http://www.xtl.ox.ac.uk/download.html - put the superflip Windows executable in the c:\wincrys directory - make sure c:\wincrys is in the path statement - read Superflip manual for options (if tweaking the superflip file): http://superspace.epfl.ch/superflip/download/superflip_user_manual.pdf - then accessible via Crystals menu: Solve, Superflip Ab-initio package MDI-RUBY from Materials Data (powder diffraction data) http://www.materialsdata.com/products.htm Bruker Topas/ Topas Academic by Alan Coelho (powder diffraction and single crystal) http://members.optusnet.com.au/~alancoelho/ A charge-flipping algorithm incorporating the tangent formula for solving difficult structures: Acta Cryst. (2007). A63, 400-406 A. A. Coelho VESTA (Visualization for Electronic and STructural Analysis) by Koichi Momma and Fujio Izumi : Can input the *.xplor output from Superflip and delete the negative isosurfaces instantly to see only positive ones. http://www.geocities.jp/kmo_mma/crystal/en/vesta.html --- TEACHING TEXT/ARTICLES related to Charge Flipping (more additions welcome) Structure solution of real materials: Charge flipping can help - commentary by Simon J. L. Billinge, Michigan State University http://www.condmatjournalclub.org/wp-content/uploads/2007/06/jccm_june07_01.pdf --- Recent article on Charge Flipping and powder diffraction data: Charge flipping on powder diffraction data: Baerlocher Ch., McCusker L. B., Palatinus L. (2007), Z. Kristallogr. 222(2), 47-53 Ab initio phasing of X-ray powder diffraction patterns by charge flipping, Jinsong Wu, Kurt Leinenweber, John C. H. Spence and Michael O'Keeffe Nature Materials 5, 647 (2006) Lachlan. --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de
RIET: Jobs available at the Australian Synchrotron in powder diffraction
Sent on behalf of Ian Madsen: - Jobs available at the Australian Synchrotron in powder diffraction: http://www.synchrotron.com.au/content.asp?Document_ID=125 The powder diffraction positions are: Scientist: http://www.synchrotron.com.au/content.asp?document_id=5087 Software: http://www.synchrotron.com.au/content.asp?document_id=5092 - --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Updated software list: Charge Flipping applet that shows the magic of the algorithm
Updates below from original post: - some teaching material: Simon Billinge commentary article Structure solution of real materials: Charge flipping can help http://www.condmatjournalclub.org/wp-content/uploads/2007/06/jccm_june07_01.pdf - two more programs that have Charge Flipping within: - MDI-RUBY from Materials Data (powder diffraction data) http://www.materialsdata.com/products.htm - Bruker Topas/ Topas Academic (powder diffraction and single crystal) http://members.optusnet.com.au/~alancoelho/ - For those who have not seen it yet: in demonstrating the Charge Flipping strucure solution algorithm of Oszlanyi and Suto [Acta Cryst. (2004), A60, 134-141; Acta Cryst. (2005). A61, 147-152], there is a marvellous Java applet written by Nicolas Schoeni and Gervais Chapuis at: http://escher.epfl.ch/flip/ It can also be downloaded as a standalone file: http://escher.epfl.ch/flip/flip.jar Solving the [2D] structure seems quite magical. Via David Watkin: Create a simple molecule - chlorobenzene - and it will recover it very quickly. Create something with pseudo-symmetry, and it struggles. Fiddle with the boxes in the middle pane, and sometimes it works. Even more intriguing, clear the partial solution and simply start the charge flipping again, and because the start is random, it may work. -- Charge Flipping is implemented within: Superflip by Lukas Palatinus and Gervais Chapuis http://superspace.epfl.ch/superflip/ Some example files single crystal and powder at: http://superspace.epfl.ch/superflip/examples.html Superflip is a computer program for application of the charge-flipping algorithm to structure solution of crystal structures from diffraction data. Superflip works in arbitrary dimension and can be therefore used for solution of normal periodic structures, modulated structures and also quasicrystals. --- Ton Spek's Platon/System S (titled as Flipper): http://www.cryst.chem.uu.nl/platon/ ftp://xraysoft.chem.uu.nl/pub - The latest distribution of the Crystals single crystal suite (1 July 2007) has a link to Superflip provided by Arie van der Lee http://www.xtl.ox.ac.uk/download.html - put the superflip Windows executable in the c:\wincrys directory - make sure c:\wincrys is in the path statement - read Superflip manual for options (if tweaking the superflip file): http://superspace.epfl.ch/superflip/download/superflip_user_manual.pdf - then accessible via Crystals menu: Solve, Superflip Ab-initio package MDI-RUBY from Materials Data (powder diffraction data) http://www.materialsdata.com/products.htm Bruker Topas/ Topas Academic by Alan Coelho (powder diffraction and single crystal) http://members.optusnet.com.au/~alancoelho/ --- TEACHING TEXT/ARTICLES related to Charge Flipping (more additions welcome) Structure solution of real materials: Charge flipping can help - commentary by Simon J. L. Billinge, Michigan State University http://www.condmatjournalclub.org/wp-content/uploads/2007/06/jccm_june07_01.pdf --- Recent article on Charge Flipping and powder diffraction data: Charge flipping on powder diffraction data: Baerlocher Ch., McCusker L. B., Palatinus L. (2007), Z. Kristallogr. 222(2), 47-53 Ab initio phasing of X-ray powder diffraction patterns by charge flipping, Jinsong Wu, Kurt Leinenweber, John C. H. Spence and Michael O'Keeffe Nature Materials 5, 647 (2006) Lachlan. --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Registration deadline 13th April - Seventh Canadian
Registration deadline 13th April http://www.cins.ca/cpdw/registration.html Seventh Canadian Powder Diffraction Workshop Pavillon Ringuet, Université du Québec à Trois-Rivières, Québec, Canada Wednesday 16th to Friday 18th of May, 2007 http://www.cins.ca/cpdw/ The third day of workshop is PDF (Pair Distribution Function) and Total Scattering Analysis presented by Dr Thomas Proffen of Los Alamos National Laboratory, USA The main theme of the workshop is in the fundamentals of using powder diffraction, and assisting participants in using the Rietveld method. Lectures on a variety of topics are planned for the morning, with the afternoon practical sessions concentrating on using GSAS for performing Rietveld analysis for structure refinement and quantitative phase analysis. The first two days of this workshop concentrates on powder diffractoin and Rietveld Analysis. The third day focusses on PDF (Pair Distribution Function)/Total Scattering analysis of amorphous, disordered, poorly crystalline or nano-crystalline materials. Trois-Rivières is located roughly mid way between Montréal and Québec City. The most convenient airport is Dorval International Airport (now called Montréal-Trudeau Airport) in Montréal; and is a 75 minute drive from Montréal and from Québec City. -- Directions and travel hints are given at: http://www.cins.ca/cpdw/travel.html Venue information and accommodation options (which includes option of 2 nights on campus package at Cdn $90) at: http://www.cins.ca/cpdw/venue.html and http://www.cins.ca/cpdw/accomm.html -- Registration Costs (includes lunches, two dinners and taxes): University based (Student/Staff/Postdoc/Academic): Cdn $250 Regular : 450 $ CAN Registration form is downloadable from the following webpage. Payment options include bill, credit card and cheque. http://www.cins.ca/cpdw/registration.html Registration deadline of 13th April, 2007. -- Chair: Professor Jacques Huot (Université du Québec à Trois-Rivières) Speakers: Dr Robert Von Dreele (Argonne National Laboratory, USA) Dr Angus Wilkinson (Georgia Institute of Technology, USA) Dr Thomas Proffen(Los Alamos National Laboratory, USA) Dr Ian Swainson (National Research Council of Canada) Lachlan Cranswick(National Research Council of Canada) Talks include: http://www.cins.ca/cpdw/program.html Introduction to Powder Diffraction and Powder Diffraction Hardware Introduction to the basics of crystallography Sample preparation, data collection considerations and phase identification using powder X-ray diffraction Introduction to Powder Profile Refinement Profile Refinement with GSAS Synchrotron and Neutron Experiments Freely available powder diffraction Software Beyond the Bragg peaks or why do we care about total scattering? Measuring total scattering X-ray and neutron data: where and how? What to do with your PDF: Modeling of disordered structures -- Brief Pictorial History of the Rietveld Method On the logo webpage, a brief pictorial history of the Rietveld method is included: http://www.cins.ca/cpdw/logo.html -- A poster for the workshop is downloadable at: http://www.cins.ca/cpdw/images/cpdw_poster_2007.pdf If there are students and/or XRD users in your institute who might benefit from attending such a workshop, we would be appreciate it if this were brought to their attention. Please download the poster and post on departmental notice boards if appropriate. --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Mobile/Cell: 613 401 3433 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Seventh Canadian Powder Diffraction Workshop - 16th to
Seventh Canadian Powder Diffraction Workshop Pavillon Ringuet, Université du Québec à Trois-Rivières, Québec, Canada Wednesday 16th to Friday 18th of May, 2007 http://www.cins.ca/cpdw/ The third day of workshop is PDF (Pair Distribution Function) and Total Scattering Analysis presented by Dr Thomas Proffen of Los Alamos National Laboratory, USA The main theme of the workshop is in the fundamentals of using powder diffraction, and assisting participants in using the Rietveld method. Lectures on a variety of topics are planned for the morning, with the afternoon practical sessions concentrating on using GSAS for performing Rietveld analysis for structure refinement and quantitative phase analysis. The first two days of this workshop concentrates on powder diffractoin and Rietveld Analysis. The third day focusses on PDF (Pair Distribution Function)/Total Scattering analysis of amorphous, disordered, poorly crystalline or nano-crystalline materials. Trois-Rivières is located roughly mid way between Montréal and Québec City. The most convenient airport is Dorval International Airport (now called Montréal-Trudeau Airport) in Montréal; and is a 75 minute drive from Montréal and from Québec City. -- Directions and travel hints are given at: http://www.cins.ca/cpdw/travel.html Venue information and accommodation options (which includes option of 2 nights on campus package at Cdn $90) at: http://www.cins.ca/cpdw/venue.html and http://www.cins.ca/cpdw/accomm.html -- Registration Costs (includes lunches, two dinners and taxes): University based (Student/Staff/Postdoc/Academic): Cdn $250 Regular : 450 $ CAN Registration form is downloadable from the following webpage. Payment options include bill, credit card and cheque. http://www.cins.ca/cpdw/registration.html Registration deadline of 13th April, 2007. -- Chair: Professor Jacques Huot (Université du Québec à Trois-Rivières) Speakers: Dr Robert Von Dreele (Argonne National Laboratory, USA) Dr Angus Wilkinson (Georgia Institute of Technology, USA) Dr Thomas Proffen(Los Alamos National Laboratory, USA) Dr Ian Swainson (National Research Council of Canada) Lachlan Cranswick(National Research Council of Canada) Talks include: http://www.cins.ca/cpdw/program.html Introduction to Powder Diffraction and Powder Diffraction Hardware Introduction to the basics of crystallography Sample preparation, data collection considerations and phase identification using powder X-ray diffraction Introduction to Powder Profile Refinement Profile Refinement with GSAS Synchrotron and Neutron Experiments Freely available powder diffraction Software Beyond the Bragg peaks or why do we care about total scattering? Measuring total scattering X-ray and neutron data: where and how? What to do with your PDF: Modeling of disordered structures -- Brief Pictorial History of the Rietveld Method On the logo webpage, a brief pictorial history of the Rietveld method is included: http://www.cins.ca/cpdw/logo.html -- A poster for the workshop is downloadable at: http://www.cins.ca/cpdw/images/cpdw_poster_2007.pdf If there are students and/or XRD users in your institute who might benefit from attending such a workshop, we would be appreciate it if this were brought to their attention. Please download the poster and post on departmental notice boards if appropriate. --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Mobile/Cell: 613 401 3433 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
Re: Free software
Please, someone could indicate free software that calculates areas under XRD peaks? There is a list of mostly free peak profiling programs at: http://www.ccp14.ac.uk/solution/peakprofiling/index.html A suggestion would be to try them all out and see which one does the job best for you. Lachlan --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Mobile/Cell: 613 401 3433 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: November 2006 issue of the IUCr Computing Commission
The November 2006 Seventh issue of the IUCr Computing Commission newsletter is available as an Adobe Acrobat PDF file via: http://www.iucr.org/iucr-top/comm/ccom/newsletters/2006nov/ Besides having articles of general interest, this edition has the theme: Understanding Crystal Structures Editors: Simon Parsons and Lachlan Cranswick The list of articles in this edition is given below. == == Understanding Crystal Structures: * Multipurpose crystallochemical analysis with the program package TOPOS - Vladislav A. Blatov * The XPac Program for Comparing Molecular Packings - Thomas Gelbrich * The Pixel module of the OPiX computer program package: affordable calculation of intermolecular interaction energies for large organic molecules and crystals - Angelo Gavezzotti * Quantifying the Similarity of Crystal Structures - Rene de Gelder * Topological analysis of crystal structures - Oleg V. Dolomanov * On the Detection of Solvent Accessible Voids in Crystal Structures with PLATON/SOLV - Anthony (Ton) L. Spek == == Other Articles : * The charge flipping algorithm: a powerful and universal tool for the a priori solution of crystal structures in any dimension - Gervais Chapuis and Lukas Palatinus * cctbx news - Ralf W. Grosse-Kunstleve, Peter H. Zwart, Pavel V. Afonine, Thomas R. Ioerger and Paul D. Adams * An integrated three-dimensional visualization system VESTA using wxWidgets - Koichi Momma and Fujio Izumi * Visual Graphic Library VGLIB5 for Crystallographic Programs on Windows PCs - Kenji Okada, Ploenpit Boochatum, Keiichi Noguchi and Kenji Okuyama * Notes on the calculation of the derivatives for least-squares crystal structure refinement - Riccardo Spagna == == Call for Contributions to the Next CompComm Newsletter The eigth issue of the Compcomm Newsletter is expected to appear around November of 2007 with the primary theme to be determined. If no-one is else is co-opted, the newsletter will be edited by Lachlan Cranswick. Contributions would be also greatly appreciated on matters of general interest to the crystallographic computing community, e.g. meeting reports, future meetings, developments in software, algorithms, coding, historical articles, programming languages, techniques and other news. http://www.iucr.org/iucr-top/comm/ccom/newsletters/ == == Previous Issues of the IUCr Computing Commission newsletter are online: 2005 * Compcomm Newsletter No. 6, September 2005 - Sixth issue with the theme of Presentations from the IUCr Crystallographic Computing School, Certosa di Pontignano, University of Siena, Tuscany, Italy, Thursday 18th - Tuesday 23rd August 2005. Newsletter collated by Lachlan Cranswick * Compcomm Newsletter No. 5, January 2005 - Fifth issue with the theme of At Right Angles to Conventional Crystallographic reality: incommensurate structures, quasicrystals and pair distribution functions. Editors - Simon Billinge, Gervais Chapuis, Lachlan Cranswick and Ron Lifshitz 2004 * Compcomm Newsletter No. 4, August 2004 - Fourth issue with the theme of Restraints, Constraints and using extra observables. Editor - Lachlan Cranswick * Compcomm Newsletter No. 3, January 2004 - Third issue - official announcement for the Siena Crystallographic Computing School (amongst other things). Editor - Lachlan Cranswick 2003 * Compcomm Newsletter No. 2, July 2003 - Second issue - more crystallographic computing. Editor - Lachlan Cranswick * Compcomm Newsletter No. 1, January 2003 - First issue - programming resources and methods. Editor - Lachlan Cranswick == == --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Mobile/Cell: 613 401 3433 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de
RE: Mathematics - Fundamentals of Powder Diffraction and
Or newer book Fundamentals of Powder Diffraction and Structural Characterization of Materials at http://www.springeronline.com/sgw/cda/frontpage/0,0,4-0-22-33289750-0,0.html ?referer=www.springeronline.com/isbn/1-4020-7365-8 I am in the process of writing a review of Fundamentals of Powder Diffraction and Structural Characterization of Materials by Vitalij Pecharsky, and Peter Zavalij. (First I need to get the time to finish it - only 2/3rds through). But based on those 2/3rds, it is an excellent book and probably the best modern text I have come across with respect to powder diffraction. Very good balance of theory vs practice with general advice and pitfalls to be aware of. It is also internet aware of the available software out there that people would need to know about for performing powder diffraction. The book includes a CD of the data mentioned in the text so that you can also try out the problems described in the book. There was a comment on this list previously that the book is not cheap. $163 is not a petty cash job and could severely interfere with a student's beer/tinned tuna/general slum living budget. Publishers need to be severely pole-axed about the cost of modern textbooks. While difficult for a student or laboring scientist to afford - it would be worth getting for a laboratory or library. Seeing a more affordable paperback copy produced would also be nice to help get this into the hands of individuals. Lachlan. --- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: E-mail / courriel: [EMAIL PROTECTED] Home Tel: (613) 584-4226 Mobile/Cell: 613 401 3433 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantité très importante de pourriels reçue. Si vous n'obtenez pas la réponse attendue, merci de bien vouloir renvoyer un message.)
Re: RIET:STX:Latest IUCr Commission on Powder Diffraction Newsletteron-line
(Cc'ing this Brian McMahon who overseas the IUCr's internet facilities) I should accept some culpability here as I was mainly checking the European mirrors to see that the CPD page was up to date. Every IUCr mirror except that of the US one seems to have the latest CPD Newsletter as given in the following web addresses. Lachlan. At 15:48 04/09/01 -0400, Brian H. Toby wrote: Paolo, I am not sure who I should tell, but the US page (http://www.us.iucr.org/iucr-top/comm/cpd/Newsletters/) is very far out of date w/r to the main site (it lists issue #22 as the most recent). Brian Lachlan Cranswick wrote: Sent on behalf of Paolo Scardi: The IUCr Commission on Powder Diffraction issues a free hardcopy newsletter that is available to anyone who contacts the CPD chairman to get added to the distribution list: prof. Paolo Scardi (E-mail: [EMAIL PROTECTED] ) As explained below, a PDF version is also available: No. 25 of the CPD Newsletter is devoted to Structure Solution from Powder Diffractometery (SDPD) with Bill David of ISIS - CLRC Rutherford Lab, UK as the editor: In this issue there are articles by I Madsen, D Balzar, A Le Bail, L M D Cranswick, L B McCusker, Ch Baerlocher, T Wessels, P Sieger, R. Dinnebier, K Shankland, W I F David, P W Stephens, S Pagola, D S Bohle, A D Kosar, A N Fitch, G B M Vaughan, A J Mora, R B von Dreele, L Smrcok, M Durik, K M D Harris, R L Johnson, E Tedesco, G W Warner, N Shankland, A Kennedy, C S Frampton, A Florence, A Altomare, C Giacovazzo, A G G Moliterni, R Rizzi, The PDF of the newsletter can be viewed (as well as back issues) via the IUCr website or any of its mirrors: http://www.iucr.org/iucr-top/comm/cpd/Newsletters/ http://www.se.iucr.org/iucr-top/comm/cpd/Newsletters/ http://www.ch.iucr.org/iucr-top/comm/cpd/Newsletters/ http://www.us.iucr.org/iucr-top/comm/cpd/Newsletters/ http://www.au.iucr.org/iucr-top/comm/cpd/Newsletters/ http://www.za.iucr.org/iucr-top/comm/cpd/Newsletters/ http://www.il.iucr.org/iucr-top/comm/cpd/Newsletters/ http://www.fr.iucr.org/iucr-top/comm/cpd/Newsletters/ http://www.ru.iucr.org/iucr-top/comm/cpd/Newsletters/ As a bonus, Outcomes of the International Union of Crystallography Commission on Powder Diffraction Round Robin on Quantitative Phase Analysis samples 1a to 1h: Ian Madsen, Nicola Scarlett, Lachlan Cranswick and Thuang, Lwin can also be downloaded via the link Annex to the newsletter (1.8MB) The next issue of the CPD Newsletter will be edited by Robert Dinnebier to appear in autumn of 2001. Robert will greatly appreciate contributions from readers on matters of interest to the powder diffraction community, e.g. meeting reports, future meetings, developments in instruments, techniques and news of general interest. Please contact him for sending articles and suggestions. Software developments can be addressed directly to Lachlan Cranswick; or to the Editor of Newsletter No 26: Dr R. E. Dinnebier (Robert) Max-Planck-Institut fur Festkorperforschung Heisenbergstrasse 1 D-70569 Stuttgart Germany E-mail: [EMAIL PROTECTED] --+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+ --+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+ Lachlan. --- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Birkbeck University of London and Daresbury Laboratory Postal Address: CCP14 - School of Crystallography, Birkbeck College, Malet Street, Bloomsbury, WC1E 7HX, London, UK Tel: (+44) 020 7631 6849 Fax: (+44) 020 7631 6803 E-mail: [EMAIL PROTECTED] WWW: http://www.ccp14.ac.uk -- 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 http://www.ncnr.nist.gov/xtal --- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Birkbeck University of London and Daresbury Laboratory Postal Address: CCP14 - School of Crystallography, Birkbeck College, Malet Street, Bloomsbury, WC1E 7HX, London, UK Tel: (+44) 020 7631 6849 Fax: (+44) 020 7631 6803 E-mail: [EMAIL PROTECTED] WWW: http://www.ccp14.ac.uk
RIET/SDPD: New Crysfire powder indexing suite from CCP14 website
As per the minor bug discussed on the Rietveld list. A new update version of Robin Shirley's Crysfire is available from the CCP14 website: (This minor version update fixes a problem when passing large 100 degree 2-theta values to Dicvol. ) Crysfire Tutorials and homepage: http://www.ccp14.ac.uk/tutorial/crys/ Crysfire downloads: UK: http://www.ccp14.ac.uk/ccp/web-mirrors/crys-r-shirley/ Canada: http://ccp14.sims.nrc.ca/ccp/web-mirrors/crys-r-shirley/ Lachlan. --- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Birkbeck University of London and Daresbury Laboratory Postal Address: CCP14 - School of Crystallography, Birkbeck College, Malet Street, Bloomsbury, WC1E 7HX, London, UK Tel: (+44) 020 7631 6849 Fax: (+44) 020 7631 6803 E-mail: [EMAIL PROTECTED] WWW: http://www.ccp14.ac.uk
Re: Crysfire can save unreadable file for Dicvol
Do you have an example Crysfire file (and raw data file) you could Email privately to me - to reproduce this? Lachlan. At 12:56 21/08/01 +0100, you wrote: Crysfire seems to be unable to export any 2theta's more than 100 degrees to *.dvd file. It writes * symbols which cause ERROR IN READING when Crysfire tries to run Dicvol after quitting. Of course, it is a problem only if you have small cell with high symmetry... Best regards, Maxim Avdeev ++ Dr. Maxim Avdeev Department of Ceramics and Glass Engineering University of Aveiro 3810-193, Aveiro Portugal Ph: +351 234 370 354 Fax: +351 234 425 300 E-mail: [EMAIL PROTECTED] ++ --- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Birkbeck University of London and Daresbury Laboratory Postal Address: CCP14 - School of Crystallography, Birkbeck College, Malet Street, Bloomsbury, WC1E 7HX, London, UK Tel: (+44) 020 7631 6849 Fax: (+44) 020 7631 6803 E-mail: [EMAIL PROTECTED] WWW: http://www.ccp14.ac.uk
STX:RIET: cumulative chi squared plots - in new Version of Brian Toby's EXPGUI GSAS Interface
There is a new version of Brian Toby's EXPGUI interface for GSAS (which includes the Liveplot program) - which runs on Windows and UNIX. Besides the ability to now graphically fixed background points; another new feature is cumulative chi squared plots [as described by Bill David in Beyond least-squares analysis in profile refinement; Accuracy in Powder Diffraction-III, 2001] There is a CCP14 page showing EXPGUI in action with this feature - comparing: - Fixed Count Time X-ray Data - Variable Count Time X-ray (VCT) Data (using Rod Hill and Ian Madsen's published VCT data collection method) - Constant Wavelength Neutron data http://www.ccp14.ac.uk/solution/gsas/cumul_chi_sq_expgui.html This includes links to freely available VCT source code, documentation and DOS executables by Rod Hill and Ian Madsen - data logging command code is presently optimised to work with a Philips 1710 controller. (would it be correct to assume that most users of standard commercial diffraction equipment and XRD control software are presently hamstrung in only being able to collect old fashioned fixed count time (FCT) format for structure solution and refinement?) --+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+ --+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+ The following is from a Brian Toby announcement - as people on the EXPGUI mailing list already know. --+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+ A new alpha test version of EXPGUI has been placed in ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/. Download ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/expgui_alpha.exe or ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/expgui_ALPHA.tar.gz Please use this version of EXPGUI only with the latest versions of GSAS (July 2001). If you need the July 2001 GSAS version for SGI, or want an easy way to install on Linux (using RPM) contact me. What's new: Bill David's nice cumulative chi squared plot (from his excellent remote-control talk at APD-III) A nice tool for fixed background points More refinement controls See some web pages for more: http://www.ncnr.nist.gov/xtal/software/expgui/alpha/liveplot.html http://www.ncnr.nist.gov/xtal/software/expgui/alpha/expgui1.html http://www.ncnr.nist.gov/xtal/software/expgui/alpha/wishlist.html --+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+ --+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+ --- 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 E-mail: [EMAIL PROTECTED] Fax: (845) 365-8155 WWW: http://www.ldeo.columbia.edu/~lachlan/ CCP14 Xtal Software Website: http://www.ccp14.ac.uk
RIET: Structures for Sodium Oxalate (Na2 C2 O4)?
Does anyone have references for structures relating to Sodium Oxalate (Na2 C2 O4)? (There seems to be nothing in the ICDD database but you would normally think someone has done this in the past(?)) Also, are there any papers exploring the phase equilibria of Na2 C2 O4 - perferably giving crystal structures or references? Thanks in advance, 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 E-mail: [EMAIL PROTECTED] Fax: (845) 365-8155 WWW: http://www.ldeo.columbia.edu/~lachlan/ CCP14 Xtal Software Website: http://www.ccp14.ac.uk
RE: Problems with GSAS and Win ME
Dear Rietveld list subscribers, I installed GSASkit and EXPGUI on a Windows ME, but the grafic routines (rawplot, powplot, etc...) don't work: they give me an insufficient memory error. Excuse me for this stupid question, but I can't solve it! At 08:45 AM 6/14/01 +0200, you wrote: Dear Mario, from my experience Windows ME has a lot of problem with the DOS shell. It seems a compatibility problem with certain Mother Boards. I still have problems with WinGX and ME. Does anybody know how to fix it ? thank you Davide Will using Brian Toby's EXPGUI allow you to get some GSAS happy graphics and control happening under Windows ME? EXPGUI for Windows installation: US: http://www.ncnr.nist.gov/programs/crystallography/software/expgui/expgui_Wi n_readme.html UK Mirror: http://www.ccp14.ac.uk/ccp/web-mirrors/briantoby/programs/crystallography/s oftware/expgui/expgui_Win_readme.html 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 E-mail: [EMAIL PROTECTED] Fax: (845) 365-8155 WWW: http://www.ldeo.columbia.edu/~lachlan/ CCP14 Xtal Software Website: http://www.ccp14.ac.uk
Re: Software request for index the powder diffraction data.. !!
Now i am doing powder also, I have the data of one of the sample from the powder diffraction machine in the ascii xy formate (Two columns), I would like to index the data and to get the cell. I kindly request to all, please tell me the software for the cell determination from the powder data, and index the data. Please tell the software and where it availalbe. For lists of available software check out: Data Conversion for Powder Diffraction http://www.ccp14.ac.uk/solution/powderdataconv/index.html Peak Find/Profiling Software for Powder Diffraction http://www.ccp14.ac.uk/solution/peakprofiling/index.html Indexing Software for Powders http://www.ccp14.ac.uk/solution/indexing/index.html (Including: Publication Reference List. Extracts from the 1957 M. Buerger Zeit. Krist. Paper on Reduced Cells (Including scanned images of Tables 2, 3 and 4 with comments/corrections by Ross Angel) Criteria for recognising the Best Cell from Powder Indexing and Hints on Recognising Pathologically Nasty Cells ) -- As an initial suggestion: XFIT for Windows to profile the peaks to get peak positions: http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm Example tutorial for laboratory data (Empirical Peak Profiling): http://www.ccp14.ac.uk/tutorial/xfit-95/liti/empirical.htm or using fundamental parameters method: http://www.ccp14.ac.uk/tutorial/xfit-95/liti/rwfunpar.htm - For XFIT to be happy, you will have to conver the xy format to something like CPI or a RIET7 dat file. ConvX: http://www.ceramics.irl.cri.nz/Convert.htm Powder http://www.chem.t.u-tokyo.ac.jp/appchem/labs/kitazawa/dragoe/research/soft ware/software.html http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/drago e/html/software.html --- Crysfire for indexing (which links to 8 different indexing programs): (and reads XFIT peak profiling files) Download and tutorials: http://www.ccp14.ac.uk/tutorial/crys/index.html - Chekcell to graphically evaluate trial solutions, run LePage, etc - and have a chance to quickly find likely spacegroups: (which reads CPI, Riet7 - XFIT and Crysfire result files) http://www.ccp14.ac.uk/tutorial/lmgp/index.html#chekcell Download: http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/ http://ccp14.sims.nrc.ca/ccp/web-mirrors/lmgp-laugier-bochu/ --- Then you might use a Rietveld program such as Fullprof or Rietica, etc to do a Le Bail fit up to high angle to test trial cells and spacegroups using a full profile method: http://www.ccp14.ac.uk/solution/lebail/index.html --- 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 E-mail: [EMAIL PROTECTED] Fax: (845) 365-8155 WWW: http://www.ldeo.columbia.edu/~lachlan/ CCP14 Xtal Software Website: http://www.ccp14.ac.uk
Re: GSAS on layered clay minerals
2) Layered calys show a preferred orientation along the 001 planes due the layered nature of the mineral. How should I use the "Preferred orientation option" in GSAS? I cannot find any explanation in the GSAS manual. EXPGUI Graphical User Interface for GSAS by Brian Toby provides a very easy in to using the Spherical Harmonics preferred orientation options within GSAS (as well as the March Dollase). This can handle very nasty preferred orientation problems (assuming it is preferred orientation that is causing the misfits) http://www.ccp14.ac.uk/solution/gsas/spher_harmonics_expgui.html (this includes both instructions for using EXPEDT and EXPGUI) EXPGUI information and download: http://www.ncnr.nist.gov/programs/crystallography/software/expgui/expgui_i ntro.html Mirrors: http://www.ccp14.ac.uk/ccp/web-mirrors/briantoby/programs/crystallography/ software/expgui/expgui_intro.html http://ccp14.sims.nrc.ca/ccp/web-mirrors/briantoby/programs/crystallograph y/software/expgui/expgui_intro.html Download FTP Site and Mirrors ftp://ftp.ncnr.nist.gov/pub/cryst/ Mirrors: http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/briantoby/pub/cryst/ http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/briantoby/pub/cryst/ I believe this pretty much assumes you have (or will) read the following paper to understand what is going on: Von Dreele, R. B. (1997). Quantitative texture analysis by Rietveld refinement. J. Appl. Cryst. 30, 517-525. 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
RIET: R-factors variation for bond-restrained vs unrestrained refinements
For people using bond-restraints on medium to large inorganic/zeolite structures to keep things physically reasonable during Rietveld refinement (for data of moderate quality): are there any comments on how R-factors tend to vary if restraints are released - or set to near zero values. Are there negligible drops in R-factors as atoms start wandering away on a holiday in unrestrained refinements vs restrained refinements? (this assumes the model is basically correct) It would be interesting to hear also on this topic for organics if people have the time. Thanks in advance, 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: Neutron diffraction with boron
Is it really worth trying to belittle what should turn out to be excellent science? A serendipity case. Once more. Where is excellency exactlly, according to you ? I repeat that excellency would be to produce a theory which would have allowed to predict the MgB2 superconductor properties. Then, the need for chance in order to disclose it would have been unnecessary. "Chance favours the prepared mind" - Louis Pasteur ??? but "Non est ars quae ad effectum casu venit" (That which achieves its effect by accident is not art) Seneca, the Younger (4 B.C. - A.D. 65) Though if serendipity was not allowed in science? 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: All you wanted to know about the Rietveld mailing list
I will greatly appreciate if somebody can give me a summary of what have
been done before I sign up to this group
There is a very nice summary prepared by Lachlan Cranswick on
http://crystsun1.unige.ch/stxnews/riet/welcome.htm
It contains among many other things a pointer to the mail archives set up
by Armel le Bail, and everyone would profit from book marking it.
The above website really needs an update.
Hope to interlink the following with Rietveld List Homepage
when free time permits.
There are various question and "discussion pages" - many based
on using Rietveld Mailing list posts at:
http://www.ccp14.ac.uk/solution/
(Plus tutorials for many Rietveld packages via:
http://www.ccp14.ac.uk/tutorial/ )
e.g.:
Automatic Divergence Slits (ADS) and Rietveld Analysis
http://www.ccp14.ac.uk/solution/automatic_divergence_slits_rietveld.htm
Calibration standards for Powder Diffraction
http://www.ccp14.ac.uk/solution/calibration/index.html
Combined X-ray / Neutron Rietveld Refinement
http://www.ccp14.ac.uk/solution/calibration/index.html
LeBail Method for Intensity Extraction
http://www.ccp14.ac.uk/solution/lebail/index.html
Mass absorption coefficients : Resources for estimating them.
http://www.ccp14.ac.uk/solution/absorption_coefficients.htm
Neutron Scattering Lengths
http://www.ccp14.ac.uk/solution/neutron_scat_lenghts.html
Pawley Method
http://www.ccp14.ac.uk/solution/pawley/index.html
PDF, High Q Powder diffraction Analysis Software
http://www.ccp14.ac.uk/solution/high_q_pdf/index.html
Powder Diffraction: Mounting Samples in Powder X-ray Diffraction
http://www.ccp14.ac.uk/solution/powdermounts.htm
Powder Diffraction Structure Solution Pathways
http://www.ccp14.ac.uk/solution/powder_structure_solution_pathways/index.html
Restrained Rietveld Refinement of Organics
http://www.ccp14.ac.uk/solution/restrained_rietveld/index.html
Rietveld and Rietveld ESD Literature
http://www.ccp14.ac.uk/solution/rietveld_and_esds/index.html
R and fit factors for Rietveld Analysis, Refining on R-Bragg,
and Powder Calibration Standards for INEL PSD (Position Sensitive
Detector)
http://www.ccp14.ac.uk/solution/rietveld_r_factors/index.html
Rietveld programs that have the ability to generate and view
electron density Fourier Contour maps
http://www.ccp14.ac.uk/solution/rietveld_fourier_maps/index.html
Spray Drying and Preferred Orientation
http://www.ccp14.ac.uk/solution/spraydry.htm
TOF (Time of Flight) Neutron Diffraction Resources and Code
http://www.ccp14.ac.uk/solution/tofneutron/index.html
Zero shift vs sample offset
http://www.ccp14.ac.uk/solution/zero-off.htm
Any corrections - additions, comments to the above discussion pages
appreciated. Is easy to add them in.
Lachlan.
PS: Have been boring everyone and their dog about the following
as it has caused known damage already:
If you have a Linux PC or UNIX machines for crystallographic
applications that are visible to the internet - you may
like to make sure it is properly patched with security fixes -
especially with the latest version of the BIND deamon - which
on many Linux installations, is enabled by default
(in Redhat, check as root using the Redhat "setup" program)
Refer:
"Lion Internet Worm" for Linux - "virtually idiot proof,
fire-and-forget [hacker] tool"
Automatically finds explotable UNIX server, cracks them via
BIND exploit, installs itself on the server - continues
on ad. infinitum.
Time wasting web-references given below.
Lachlan.
"Lion Internet Worm" DDOS Targeting Unix Systems
(includes a link to a detection program)
http://www.nipc.gov/warnings/advisories/2001/01-005.htm
Highly destructive Linux worm mutating:
http://www.theregister.co.uk/content/8/17929.html
Extracts:
"This one includes a feature similar to one in the Ramen
worm, which altered the Web pages of hacked HTTP
servers with the message "Hackers love
noodles," signed by the "RameN Crew."
The new Lion worm sets up an HTTP server on port
27374 and erects a page bearing greetz from the Lion
crew, Fearnow told us.
All versions (there are three now) are virtually idiot proof,
fire-and-forget tools. Each package contains a scanner
which generates random class B addresses searching for an
opening on port 53. It then queries the version, and if it
finds it's vulnerable, runs a well-known BIND 8 transaction
signature (TSIG) handling code exploit, and installs the t0rn
rootkit."
"We were hasty this week in our initial coverage, where we
took a swipe at the FBI's National Infrastructure Protection
Center (NIPC) over a Lion advisory bulletin of theirs which
we deemed alarmist."
"So the NIPC bulletin is a bit gaseous, but not as grossly
flatulent as we'd thought."
Redhat worm touts instant noodles ('Ramen' worm):
http://www.the
RIET:STX:Clay: Conference Reminders: APD III - NIST, USA. April 2001 and Size/StrainTrento, Italy December 2001
Posted on behalf of Paolo Scardi ([EMAIL PROTECTED]) ---+---+---+---+---+---+---+---+---+---+---+---+---+---+---+---+ A reminder that information on the following two conferences can be obtained off the World Wide Web: NIST - Accuracy in Powder Diffraction (APD) III 22th-25th April 2001. Gaithersburg, Maryland, USA http://bragg.ing.unitn.it/apd3/ Lecture Streams presently cover: http://bragg.ing.unitn.it/apd3/Invited_speakers/invited_speakers.html Instrumentation, Optics Characterisation and Powder Diffraction Techniques Structure Solution and Refinement Microstructure, Lattice Defects and Residual Stress Phase Identification and Quantification Metrology Non-ambient Powder Diffraction Size-Strain III 2th-6th December 2001 - Trento, Italy - "Analysis of Microstructure and Residual Stress by Diffraction Methods" "The 3rd Size-Strain conference "Analysis of microstructure and residual stress by diffraction methods" (SS-III) is intended as a continuation of the successful series initiated in 1995 (Liptovsky Mikulas, Slovakia) and continued in 1998 (Freiberg, Germany)" http://bragg.ing.unitn.it/sizestrain/ ---+---+---+---+---+---+---+---+---+---+---+---+---+---+---+---+ 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) 359-8302 Fax: (845) 365-8155 E-mail: [EMAIL PROTECTED] WWW: http://www.ldeo.columbia.edu CCP14 Xtal Software Website: http://www.ccp14.ac.uk
Re: Difference in GSAS and DBWS/Fullprof
If there could be something "subtle" going on with the control file - is it possible to get the data and GSAS, Fullprof, and DBWS control files on a web or ftp site for general perusal? Lachlan. I pretty sure this is not a problem with space group settings, bacause: a) I have descripbed the structure in various space groups in both GSAS and DBWS/Fullprof and the difference is always the same b) the problem is in one single peak only c) I have imported the GSAS .EXP-file into Cerius2 to draw the structure, and it appears just as I intended it to. Regards Magnus At 11:53 05.01.01 +, you wrote: Doing Rietveld refinement with GSAS, I get close to zero calculated intensity in the 110 peak. The rest of the pattern fits nicely. I have tried to set POLA to diffent values between 0 and 1 (usually I lock it at 0.98), and I have also tried the three possible settings of IPOL. None of this has any significant influence on the calculated intensity of 110. If I insert my refined structure model into DBWS, I immediately get sensible intensity in 110. The same happened when a colleague tried it in Fullprof. The calculated structure factor for the peak is similar in GSAS and DBWS. Does anybody have a idea of what I can be doing wrong? Or can it be a problem with GSAS? I'm currently using the Linux version, but I have also tried older UNIX versions. The main occassions I have encountered this type of behaviour (besides errors in structure input) is when different default settings of the spacegroup are assumed by different Rietveld programs. Might this mean the structure has to be transformed into a different spacegroup setting for which GSAS is the default? Inserting the cubic silicon metal co-ordinates directly from the ICSD can cause initial mayhem with various Rietvelds due to this. 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 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: simulating powder pattern from hkl-list
I guess the easiest (for me as a GSAS user) would be load it into GSAS, but how? Alternative suggestions welcome. Or if somebody could just send me a CuKalfa pattern of jennite, that would do the trick also. Can't find jennite in the ICSD but it is possible to do what is required in Koalariet (and in theory any Rietveld program that can make use of an HKL and intensity list for Quantitative Analysis purposes). Email over your Cell/spacegroup and HKL/intensity file and it should be a 5 minute job (possible X hour job if you have not used Koalariet before?) For the archive, following is the style of format needed by Koalariet (retrieved from a 4 year old CD-ROM backup). (it requires a dummy DAT file to refine on - be careful that if the intensities in the HKL list already include LP and other factors affecting intensity - you need to REM these out of the Koalariet input input file). Lachlan. PS: Are there any other software alternatives for doing this? PPS: HKL/Intensity file followed by Koalariet INP file. Last column is the intensity. Begin_hklList 1 1 1 8 2.93784 30.40117 1572.33100 0 0 2 6 2.54424 35.24706 282.30254 0 2 2 12 1.79905 50.70286 810.45194 1 1 3 24 1.53424 60.27447 522.89741 2 2 2 8 1.46892 63.25546 87.87945 0 0 4 6 1.27212 74.53293 82.58250 1 3 3 24 1.16738 82.57734 165.77594 0 2 4 24 1.13782 85.21853 108.53037 2 2 4 24 1.03868 95.73763 136.22942 End_hklList include "c:\koalarie\std.inp" ' global_do_errors global_iters 9 global_r_wp 74.265 global_r_exp6.327 global_r_p_dash 68.473 xdd c:\lachlan\calc\doobry.dat c:\lachlan\calc\doobry.cal ' xdd_finish_th2 70 '-- ' Instrument bit for Philips PW1050 X'Pert systems Cu LFF Tube CUKA5 xdd_diffractometer_radius 173 xdd_divergence_fixed_angle1.0 'xdd_linear_absorption_coefficient60.0 xdd_receiving_slit_width 0.02 xdd_length_of_tube_filament 11.0 xdd_sample_length15.0 xdd_receiving_slit_length11.0 xdd_primary_soller_angle 5.1 xdd_secondary_soller_angle5.1 ' LP_FACTOR(!th2_mono, 17) ' ZERO_ERROR(!ze1, 0.0) ' SD(1sd, 0.0) ' Sample displacement ONE_ON_X(!one1, 2503.97535) xdd_bkg40.2067 27.5457 -29.5217 13.0170 '- STR(F_M_3_M) ' c-ZrO2 - Mg Stabilized a !p3a 5.08850 b !p3a 5.08850 c !p3a 5.08850 al90.0 be90.0 ga90.0 scale 5.07611449 CS( !cs4, 1340.59231) MS( !ms4, 0.03227 )' Microstrain MVW(388.563, 131.7557, 100.000) use_hkl_intensity_file c:\lachlan\calc\synox4.hkl 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: fundamental parameters Rietveld refinement
At 08:49 14/08/00 -0500, you wrote: I recently have tried, for the first time, the fundamental parameters approach to fitting powder diffraction data using the XFIT program. To the best of my knowledge I am using a reasonably well aligned system (with a theta compensating slit in place of a fixed divergence slit), yet when I refine on all of the geometrical and instrumental parameters the projected x-ray source width (nominally 0.04 mm at about 6 degree takeoff angle) and the receiving slit width (0.2 mm) both refine to values near zero while the remaining parameters seem reasonable. I would appreciate any insights on this problem. Karl M. Unruh Be very, very careful what you put into Department of Physicsthat head, because you will never, ever and Astronomyget it out. University of Delaware Newark, DE 19716 Cardinal Wolsey What type of sample are you running and is it a very well defined standard? If not a well defined standard (annealed Cubic Y2O3 is excellent), this can result in the above. You have to be careful of refining too many geometry parameters at once or this can be the type of effect you can see. To check if the XRD equipment is kosher, I normally would run annealed Cubic Y2O3 and only refine the Sollers Slits angles and Receiving slit height. If these do not go close to measured values (and sample and sample prep are good) it could be telling you there is a problem with the XRD configuration that needs to be looked at before running further samples. I have only doing this for real on fixed divergence slit instruments. Other people may have better suggestions on how far you can get away with refining on geometry parameters. 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: New Versions of GSAS
New MS-DOS/Win and Linux versions of GSAS have been placed on the LANL ftp server for GSAS. The principal fix was to deal with powder data sets with zeros in the profile. Typically this was the last step in the scan because of a miscount in the number of steps. The latest version of GENLES gave "divide by zero" errors due to this problem. This has now been fixed by flagging such points as "excluded". A new GSAS Manual is in the works and should be released soon. Bob Von Dreele The GSAS distribution has been updated at the CCP14 mirrors: UK: http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/public/gsas/ AU: ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/gsas /public/gsas/ CA: http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/gsas/public/gsas/ GSAS Tutorials and Resources Page: http://www.ccp14.ac.uk/solution/gsas/ 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
Mirrored GSAS distribution sites Re: New version of PC-GSAS
To help negate slow download via congested internet links is mirrored at the CCP14 based mirrors. The latest PS-GSAS: (main site) ftp://ftp.lanl.gov/public/gsas/ms-dos/ In England at: http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/public/gsas/ms-dos/ ftp://ftp.ccp14.dl.ac.uk/ccp14/ftp-mirror/gsas/public/gsas/ms-dos/ In Canada at: http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/gsas/public/gsas/ms-dos/ The Australian CCP14 mirror is having reliability problems at the moment and until given permission to ssh through a remote firewall - fixing this will have to be put on hold. - There are pointers to various tutorials and GSAS resources at: http://www.ccp14.ac.uk/solution/gsas/ Lachlan. Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction 4th March to 17th March 2000 Lamont-Doherty Earth Observatory, Columbia University, Palisades, New York 10964-1000 USA 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
RIET: Updated LMGP Suite software: poudrix, celref, indx and equiv
As part of the LMGP suite of programs for Windows by Jean Laugier and Bernard Bochu, there are now updated versions of the programs: poudrix - powder pattern calculation - that can handle both Sasaki and "Brennan and Cowan" anomalous dispersion calculation for X-ray data. celref - graphical powder unit-cell refinement and helpful in spacegroup assignment of powder data. indx- calculates powder pattern line positions equiv - provides spacegroup information. Information on bugs fixed and new features is available via: http://www.ccp14.ac.uk/tutorial/lmgp/ Or can be directly downloaded from: http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/ If you have older versions, please update. Lachlan. Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction 15th December 1999 to 4th March 2000 Queen's University, Dept Geological Sciences, Miller Hall, Union St, Kingston, Ontario Canada, K7L 3N6 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: Data Format - GEM and 64 Mbyte datasets
[EMAIL PROTECTED] Wrote: At 13:47 08/11/99 -, you wrote: dear all, If you wonder why powder diffractionists should be concerned with large data files, please note that the new ISIS high-flux powder diffractometer GEM, of which I am responsible, produces about 64 Mbytes of integers (14 Mbytes when compressed) for every data set (this will increase to ~150 Mbytes when the instrument is complete), and we can get good-quality data in as little as 10 seconds. This is the brave new world, gentlemen Paolo Is there GEM related information on available software (or portability tools) that are being developed in parallel with the hardware so that GEM can produce "usable" and "analyzable" data? Users might consider it a backward step to have diffraction hardware that produces 64 Mbyte datasets - where present available analysis software is more optimised for files measured in Kbytes? 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
