RIET: X-ray application job position at PANalytical, Natick, Massachusetts
X-ray application job position at PANalytical, Natick, Massachusetts - PANalytical is the world's leading supplier of analytical instrumentation and software for X-ray diffraction (XRD) and X-ray fluorescence spectrometry (XRF), with more than half a century of experience. The materials characterization equipment is used for scientific research and development, for industrial process control applications and for semiconductor metrology. The product portfolio includes a broad range of XRD and XRF systems and software widely used for the analysis and materials characterization of products such as cement, metals and steel, nanomaterials, plastics, polymers and petrochemicals, industrial minerals, glass, catalysts, semiconductors, thin films and advanced materials, pharmaceutical solids, recycled materials and environmental samples. We currently are seeking qualified candidates for the following vacancy: X-RAY APPLICATIONS SPECIALIST Skilled individuals to be involved in demonstrating x-ray diffraction hardware and software to potential customers. This includes analyzing a wide variety of samples, teaching customers how to use x-ray diffraction equipment and providing technical support to customers, as well as, our sales force. In addition the responsibilities of these positions also include participation at conferences, like the MRS, both as an exhibitor and a conference participant. Job Requirements BS, MS, or Ph.D. in Physics/Engineering/Materials Science or equivalent + 3 years lab experience with x-ray diffraction. Effective communication and writing skills and team spirit required. Experience Experience in materials research of epitaxial and polycrystalline thin films required. Experience in demonstrations, training and technical support preferred. Position requires extensive travel. Location Natick, Massachusetts If interested, please forward resume to: [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 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: Postdoc in Crystallographic Computing at Oxford University
Postdoc in Crystallographic Computing at Oxford University UNIVERSITY OF OXFORD, DEPARTMENT OF CHEMISTRY CHEMICAL CRYSTALLOGRAPHY LABORATORY http://www.xtl.ox.ac.uk/ POSTDOCTORAL RESEARCH ASSISTANT IN CRYSTALLOGRAPHIC COMPUTING Applications are invited for a Postdoctoral Research Assistant to work on a crystallographic software project. This PDRA position is a joint collaboration between the Universities of Oxford and Durham and in the first instance is funded by the EPSRC for one year. The work aims to implement a new set of algorithms in object oriented, open source code that will preserve the immense knowledge-base that exists in the field of crystallography, and to provide a platform for future developments. The post holder must have experience in designing and writing computer programs to good modern standards, and knowledge and proven practical skills in the areas of crystal structure analysis using X-rays or neutrons. Experience with powders and extended lattice (inorganic) materials would be an advantage. BRIEF JOB DESCRIPTION The post holder must be able to make a significant contribution to the following tasks in adding modules to the software system: - Preparing clear plain-text descriptions of the crystallographic function and use of each module. - Prepare clear and complete descriptions of the mathematics involved in the module, including issues of precision, latent singularities, and limits of applicability. - Prepare a clear specification of how the module will interface to other modules and the underlying database. - Prepare a clear description of how the user will interact with the module. - Prepare suitable test data and results and if possible validate them with existing programs. - Write code complying to both ANSI standards and the style adopted for the whole project. - Validate the new code. - Prepare end-user documentation. It is planned to appoint on the Research Grade 2 II scale for University Research staff, salary (£27,116 - £29,128), depending upon experience. However we would be prepared to consider applicants who are not yet seasoned specialists, who would like some mentored time to develop in the post in which case the appointment would be made on the RS1A Grade scale. Further details are available from the Administrator, Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QR (quoting ref DH05009/DJW), or by email from [EMAIL PROTECTED] and these must be obtained before application is made. Informal enquiries may be made to Dr David Watkin (e-mail: [EMAIL PROTECTED]). Applications by e-mail are not acceptable. The closing date is 30 September 2005. -- -- -- --- 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: Vendors for neutron monochromator systems
Hi, (Am posting to the Rietveld list instead of the neutron list as would like the following to focus on powder neutron diffraction (and hopefully avoid/minimize any theological style arguments)) Can people recommend companies that sell rotary systems holding four vertical focussing monochromators for neutron diffraction applications (and can sell the whole thing, including monochromators, as an entire integrated computer controllable package). Based on an old GMI (Grenoble Modular Instruments) sales manual, we are probably looking for the equivalent of the 4 MAVB, and a mounting system. Minimum spec for the monochromators would be vertical fixed focus monochromators (variable focussed is not required). For local floor geometry and experimental reasons, we like to operate the Chalk River C2 neutron powder diffractometer at a monochromator takeoff angle of 92.75 degrees (the maximum 2-theta for the C2 detector is 115 degrees). We are considering the following four monochromators for the system: Wavelength (Angstrom) at 92.75 degree takeoff angle si 531 1.329058 si 311 2.370718 si 111 4.539598 si 551 (or better material to give around 1 Angstrom neutrons) 1.101010 The Monochromator housing has a 16 radius. Despite silicon's odious reputation as a neutron monochromator material, we have crushed silicon monochromator material - and find it does an effective job (this would be available if the vendor did not have good reflectivity silicon material). 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 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: Available neutrons in North America
While on the topic of mail-in facilities and readily available neutrons for the powder diffraction community (North American based in this case). The C2 neutron powder diffractometer at Chalk River, Ontario, Canada has a rolling proposal system where users can submit beamtime proposals at any time. After the proposal has been approved, users often take the option of using a mail-in system. C2 is an 80 degree, 800 wire PSD system. Web information: English:http://neutron.nrc-cnrc.gc.ca/c2gen.html Francais: http://neutron.nrc-cnrc.gc.ca/fch/c2gen.html Proposal form is available on the web (and again, can be submitted at any time as part of rolling review process): http://neutron.nrc-cnrc.gc.ca/propfrm.html http://neutron.nrc-cnrc.gc.ca/fch/propfrm.html -- If requiring data for solving structures by Fox (or similar structure solution programs): Sample run at ~2.37 A (single bank 5 to 85 degrees 2-theta) For refining: Sample run at ~1.33 A (two bank merged data, 5 to 115 degrees 2-theta) If unit cell accuracy (rather than precision) is required at a range of temperatures (including RT): Extra run at ~1.33 A with high purity platinum foil standard, single 80 degree bank of data. 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: NIST Si 640c cell axis as a function of temperature?
Is there an official table of NIST 640c Silicon cell axes (with ESD) for when NIST 640c is not exactly measured at 22.5 °C (say anywhere between 5°C to 40°C) Using the certificate reference via: https://srmors.nist.gov/view_cert.cfm?srm=640C The certified lattice parameter for a temperature of 22.5 °C is 0.54311946 nm ± 0.0092 nm The NIST certificate mentions the thermal expansion coefficient which was applied to the measured peaks. For those who like their XRD calibrations and/or wavelengths backed up all the way with a bit of NIST Onion Paper, it would be nice to have such a table (or the range in which the stated thermal expansion coefficient in the certificate (and certificate ESD) is valid). (Some labs have different air-conditioning temperatures / or lack of room temperature control). 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET:Clay:Canadian National Committee for Crystallography (CNCC) website
This message is mainly for crystallographers based in Canada (though others may be interested in the crystallographic artwork of Francois Brisse (as used in the 1981 IUCr Congress in Ottawa) that is also within the CNCC website). There is now a website for the Canadian National Committee for Crystallography (CNCC) http://www.cins.ca/cncc/ Besides information the CNCC's raison d'etre; delegates to the IUCr Congress; other CNC's; etc; the website includes information on the Larry Calvert CNC/IUCr Trust Fund for funding awards for student travel to IUCr congresses (There are webpages on the award's financial status, winners of the award for attending the IUCr Florence congress, and how to submit donations): http://www.cins.ca/cncc/calvert.html There is also a section on Other Travel funding options for Canadian Crystallography Students. We would like to expand upon this if people could pass information on to us (especially on College/University specific travel bursaries for students: currently only McMaster University is listed). http://www.cins.ca/cncc/travelfunding.html The CNCC website logo uses the crystallographic artwork: Feuille d'erable - p4g - Maple Leaf by François Brisse. This motif was first used in the 1981 IUCr Congress in Ottawa. This and other crystallographic artwork of Francois Brisse is on the following webpage. http://www.cins.ca/cncc/logo.html This includes a complete reprint (with permission of Canadian Mineralogist) of La Symetrie Bidimensionelle et le Canada, by François Brisse, Canadian Mineralogist, Vol. 19, pp. 217-224 (1981). 'Bluenose: pg : Nouvelle-Ecosse / Nova Scotia' 'Morue / Cod: pgg : Terre-Neuve / Newfoundland' 'Fleur de lis: p31m : Quebec' 'Bison / Buffalo: pmg : Manitoba' 'Cornouiller du Pacifique / Pacific dogwood: p4m : Colombie-Britannique / British Columbia' 'Navire / Vessel: p1 : Nouveau-Brunswick / New Brunswick' 'Trille / Trillium: p6 : Ontario' 'Ours polaire / Polar bear: p2 : Territories du Nord-Ouest / Northwest Territories' 'Gerbe de blé / Wheat sheaf: cm : Saskatchewan' 'Rose aciculaire / Wild Rose: p3m1 : Alberta' 'Epilobe à feuille étroite / Fireweed: p6m : Fireweed' 'Ile-du-Prince-Edouard / Prince Edward Island: p4 : Carte de l'île / Map of the Island' -- -- --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Updated GSAS Friendly Marching Cubes - Fourier contour map viewer
Forwarded on behalf of Michal Husak ( [EMAIL PROTECTED] ) -- Dear colleagues I would like to inform you, that we had made available an improved version of MCE code for electron density and force fields visualization for beta testing. The code is available for free from following link: http://www.gali-3d.com/download/files/MCE_2005beta1_installation.zip Details are on the CCP14 www: http://www.ccp14.ac.uk/ccp/web-mirrors/marchingcube-fourierviewer/~husakm/Public/MarchingCubeELD/MarchingCubeELD.htm Key improvements: - Direct GSAS and XD data handling, - logarithmic and exponencial density scales - built-in space group based surrounding molecule generation - improved graphic output options and a lot of other improvements Let me know, please, you comments , bug reports, wishes. I have available one student working full time on this project - so there is a chance to implement more futures Michal ( [EMAIL PROTECTED] ) - -- --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: 2DD: 2D lattice simulation and diffraction calculation
Sent on behalf of Igor Bljahhin ([EMAIL PROTECTED]) and Hugo Mandar ([EMAIL PROTECTED]) -- This is an announcement of our first public release of a 2D lattice simulation and diffraction calculation computer program. This software is designed for modeling of 2D lattices (with and without defects) and calculation of diffraction patterns. The support of 17 2D plain space groups and 5 types of defects (vacancies, powder, texture, substitution and disorder) as been implemented. The image of a 2D lattice can be saved into a file in PostScript or PNG format. The image of a relatively large size can be used for the producing of photo slides for a laser projector. The diffraction pattern calculation algorithm uses such parameters as the width and the height of the screen, the distance to the screen, the wavelength and the contrast of the diffraction pattern. This image, too, can be saved into a PostScript or PNG file. At the present moment, only black-and-white images can be produced. The parameters used for calculation can be saved into an XML file. Hardware and software requirements: - the processor of at least 500Mhz (or more, if you want to increase the speed of the generation process); - RAM of at least 512Mb (or more if you want to create very large images of the lattice); - The J2SE Java Runtime Environment installed (http://java.sun.com/j2se/1.4.2/) - Internet connection; The web site for the program is http://www.challenge-it.com/projects/2DD/ You can found projects for different types of crystallographic structures in the Download - Examples section. Any comments and suggestions are welcome. Screen shots: A screen shot of unit cell settings http://www.challenge-it.com/projects/2DD/images/screenshot-unitcell.jpg A screen shot of lattice settings http://www.challenge-it.com/projects/2DD/images/screenshot-lattice.jpg A screen shot of diffraction pattern settings http://www.challenge-it.com/projects/2DD/images/screenshot-diffraction.jpg A screen shot of image filter settings http://www.challenge-it.com/projects/2DD/images/screenshot-filters.jpg A screen shot of calculation in progress http://www.challenge-it.com/projects/2DD/images/screenshot-calculate.jpg A screen shot of the defects panel http://www.challenge-it.com/projects/2DD/images/screenshot-defects.jpg This software is the diploma thesis of Igor Bljahhin ([EMAIL PROTECTED]) written for Bachelor's degree in Physics at the University of Tartu (http://www.physic.ut.ee/) The supervisor is Dr. Hugo Mandar ([EMAIL PROTECTED]) - -- --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: ACA 2005 powder workshop workshop notes available on the web
Talk notes of the ACA 2005 powder workshop held in Orlando Florida on Saturday 28th May 2005 are now available in PDF format on the web : as a single compendium file suitable for printing - 6 plots per page (144 Meg PDF) - and smaller sized files of the individual talks. http://www.chem.tamu.edu/xray/acawork/acaworkshop.html Titles of talks: Powder indexing of difficult cells using the indexing options within Topas - Peter W. Stephens Iterative Use of Least Squares and Monte-Carlo Based Whole Powder Pattern Decomposition (within Topas) - Arnt Kern Indexing proteins using Crysfire and McMaille, and solving proteins using PSSP - Robert Von Dreele Data processing in preparation for PDF analysis using PDFgetX2 - Simon Billinge solving Hydride Structures with Fox - Radovan Cerny Solving magnetic structures where there might not be a unique solution using Fullprof - Juan Rodriguez-Carvajal Solving organics and organometallics using Powdersolve - Jim Kaduk Solving complex inorganic and framework structures using Fo - Radovan Cerny Solving pharmaceutical compounds and other organics using DASH - Kenneth Shankland Refining large organics using Topas - Nattamai Bhuvanesh Refining organics and organometallics in GSAS - Jim Kaduk Restrained refinement using Reflex - Peter Zavalij Refinement of disordered structures involving Pair Distribution Functions data using Discuss - Thomas Proffen Refining large inorganics using Topas - Arnt Kern Using combined X-ray/Neutron data and restrained refinement of large inorganics in GSAS - Lachlan Cranswick Author's recommendations for setup of Fullprof for magnetic structure refinement - Juan Rodriguez-Carvajal Refining proteins using GSAS - Robert Von Dreele Lachlan Cranswick and Nattamai Bhuvanesh -- --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Structure Tidy software within Platon
Apologies if this is old news to some, but something for the inorganic / intermetallic types : the Structure Tidy program is available within Ton Spek's Platon (since Dec 2004). Structure Tidy puts crystal structures into standardized co-ordinates for comparison with other structures (to check if identical or isotypic). Structure Tidy references: E.Parthe and L.M.Gelato (1984). Acta Cryst., A40, 169-183. L.M.Gelato and E.Parthe (1987). J. Appl. Cryst. 20, 139-143. S-Z.Hu and E.Parthe (2004). Chinese J. Struct. Chem. 23, 1150-1160. (in the Platon Graphical menu - Structure Tidy is accessible at the bottom of the middle set of menu options - and command line option described at : http://www.cryst.chem.uu.nl/platon/pl000415.html Platon - UNIX source code: http://www.cryst.chem.uu.nl/platon/ ftp://xraysoft.chem.uu.nl/pub/update_history_platon ftp://xraysoft.chem.uu.nl/pub/unix/platon.tar.gz MS-Windows version ported by Louis Farrugia: http://www.chem.gla.ac.uk/~louis/software/platon/ (and CCP14 mirrors via http://www.ccp14.ac.uk/tutorial/platon/ ) Platon reads a variety of formats, including Shelx, PDB and CIF files. - There is a recent paper on the usefulness of Structure Tidy, including examples - such as three publised structure determinations of KNaV2O6 done in 1978, 1996 and 1999. The paper shows that the use of Structure Tidy and MISSYM (incorporated into Platon as ADDSYM) makes it easy to see that these are all the same structure. Sheng-Zu Hu and Erwin Parthe Inorganic crystal structure data to be presented in a form more useful for further studies, Chinese Journal of Structural Chemistry 23 (10): 1150-1160 2004 (This paper is dedicated to Prof K. R. Tasi of Xiamen University on the occasion of his 90th birthday) The paper mentions the ICSD does not yet cover intermetallic structures. Intermetallics are convered by either the Pauling File (binary compounds only) and the CrystMet database. Though if some intermetallic looking compounds are officially classed as inorganics, they will most likely be found in the ICSD. ICSD seems to be comprehensive on crystal structures of pure elements. Pauling File : http://www.asminternational.org/ CrystMet : http://www.tothcanada.com/ ICSD : http://www.fiz-informationsdienste.de/en/DB/icsd/ http://icsd.ill.fr/icsd/ -- --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET:Clay: Query on available Powder XRD control software
For an IUCr Commission on Powder Diffraction book (a chapter on available software), can people pass on available third-party software for diffractometer control, and the brands of diffractometer supported (including any available synchrotron and neutron diffractometer control software). Software listed so far is: ADM-connect http://www.RMSKempten.de MDI DataScan http://www.materialsdata.com/ds.htm PC-1710 / PC-1800 for Windows http://www.clw.csiro.au/services/mineral/products.html --- I will post a summary of control software when finished. Thanks in advance, 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
Re: introduction + question
I am a fresh Ph.D student and I wish to learn about XRD analysis and rietveld analysis. Can anyone help me in this regard. Please suggest me the books I have to follow for rietveld analysis. The following book is a good start - and includes example data on a CD-ROM: Fundamentals of Powder Diffraction and Structural Characterization of Materials by Vitalij Pecharsky and Peter Zavalij, Springer, 2003, ISBN: 1-4020-7365-8. http://www.springeronline.com/sgw/cda/frontpage/0,11855,4-40109-22-39525831-0,00.html Though due to its price - it might be easier on the student budget to get the local XRD lab or library to buy it. 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
Re: Laboratory Information Management Systems (LIMS)
Are any of you using a Laboratory Information Management Systems (LIMS) to keep track of powder diffraction and related measurements in a university or government laboratory environment? Alternatively, is there any good (and free) software available for archiving and managing large numbers of diffraction data sets from a multi-user instrument? While not exactly a LIMS system - you might like to check out the freeware Oak Ridge National Laboratory - Electronic Notebook Project: http://www.csm.ornl.gov/~geist/java/applets/enote/ It is a perl script that works via a webserver (windows or UNIX) We use it for the C2 neutron powder diffractometer at Chalk River (inside our intranet - so not viewable to the outside world) and it is brilliant. (especially if you have a habit of forgetting where you put down your paper notebook - or have multiple people using an instrument) If travelling or moving from building, (or overseas at a conference) it is easy to find and add information. It does not have 100% of the features I would like (and a few annoying nuances) - but it gets the job done (ability to search text, notarise entries (so they cannot be modified or deleted) - add photos, zip files, EXCEL files, zipped data, zipped GSAS results files, etc). It does require some discipline to use it - especially if in a rush or multi-tasking. For adding hand drawn pictures - using a USB INTUOS drawing tablet is probably the most appropriate as it does not need extra batteries. http://www.wacom.com/ 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Siena IUCr Computing School Bursaries - deadline Friday 27th May,2005
2005 Siena Crystallographic Computing School - 18th to 23rd August, 2005 Certosa di Pontignano, University of Siena, Tuscany, Italy, http://www.iucr.org/iucr-top/comm/ccom/siena2005/ Registration information: http://www.iucr.org/iucr-top/comm/ccom/siena2005/registration.html 500 Euro for full accomodation including meals (shared room) 400 Euro for lodging not included (but includes cost of lunches and dinners). - BURSARIES http://www.iucr.org/iucr-top/comm/ccom/siena2005/bursaries.html Due to the generosity of the school sponsors and firming up of the school finances, we can now offer a number of PhD student and young postdoc bursaries (which are subject to stipulations of the sponsors). The bursary is 450 Euros to pay the bulk of the registration fee (which includes shared accommodation and meals). Preference will be given to applicants who are more remote from Siena and/or invited to present their work. There are two separate bursaries streams: - 450 Euro bursaries for PhD students and young postdocs in the developing world - 450 Euro bursaries for PhD students and young postdocs in the European Union - (Successful developing world applicants are required to pay the remaining 50 Euros of the registration fee; and travel costs to the school) - (Successful European Union applicants will be paid the bursary in the form of a refund at the school) There is a deadline of Friday 27th May for bursary applications. Send a brief E-mail to [EMAIL PROTECTED] with your: - student / postdoc details, - software or algorithms under development as part of your PhD/postdoc, and - contact information of your supervisor (postal address, telephone, fax, web address (if available) and E-mail) === Note on School Accommodation: Only shared accommodation is now available at the Certosa (computing school venue). For single accommodation off-site: The school accommodation webpage does list some nearby BB's that might be more affordable than the hotels. Camping is also an option. http://www.iucr.org/iucr-top/comm/ccom/siena2005/accomm_detailed.html Casa Lucia is a recommended BB http://www.casalucia.it/ And a car is needed to reach the Certosa di Pontignano from the various hotels and BBs. === --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
Re: ED-XRD
Can anyone advise me which (if any) Rietveld analysis programs are capable of handling Energy Dispersive XRD data For Le Bail fitting: GSAS can, as well as Rietica. For GSAS, there are some hints and examples files based on Daresbury 16.4 EDX line and the Brookhaven X17 line at: http://www.ccp14.ac.uk/solution/gsas/energy_dispersive.html Though, if the following does not offend, it can be very convenient to convert and reinterpolate the Energy Dispersive data to look like angle dispersive data (at Cu wavelength). This allows analysis in a wide variety of software - including search-match software to try and identify the phases. I don't know of any phase-ID software than can handle EDX data. 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
Re: ED-XRD
Forgot to mention that Fullprof can handle EDX data: Energy dispersive X-ray data can also be treated but only for profile matching. I don't that that simple interpolation of the ED-XRD data to make it look like angle dispersive data will be effective. Each peak in the ED pattern will have generated by a different wavelength, so I guess the scattering factors will have to be varied on a peak-by-peak basis to allow for this. I don't think it is possible to do much beyond Rietveld/Le Bail based unit cell refinement with EDX data (even if the Rietveld software could officially handle structure refinement of EDX data) No EDX beamlines that I know of collect the incident intensity spectrum, or quantify the X-ray absorption effects. So EDX peak intensities are pretty much meaningless for Rietveld quality structure refinement. 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET:Clay: ACA 2005 one day powder diffraction software Workshop - Saturday 28th May 2005
A repeat announcement to the one sent out October last year, but also including information on how synchrotron data can be obtained on your problem materials prior to the workshop. ACA 2005 one day powder diffraction software Workshop - Saturday 28th May 2005 Thanks to sponsorship from the International Centre of Diffraction Data (ICDD - http://www.icdd.com/) and Canadian Institute for Neutron Scattering (CINS - http://www.cins.ca/), and under the auspices of the ACA Powder SIG, there will be a one day software workshop on Structure Solution and Refinement of difficult structures using powder diffraction just prior to the American Crystallographic Association (ACA) 2005 meeting: Saturday 28th May 2005; Walt Disney World Swan and Dolphin Hotel, Disney World, Orlando, Florida, USA (immediately prior to the ACA 2005 conference which is being held at the same venue) http://www.chem.tamu.edu/xray/acawork/acaworkshop.html ACA 2005 webpage: http://xray.chem.ufl.edu/aca2005/index.htm --- Obtaining High Resolution Synchrotron X-ray Diffraction Data Prior to the Workshop If you are having trouble indexing or solving the structure and only have standard laboratory X-ray diffraction data, consider contacting Peter Stephens at the Brookhaven Laboratory to obtain high resolution synchrotron data prior to the workshop. This data can then be worked on with the various speakers during the workshop. Peter W. Stephens, Department of Physics Astronomy, State University of New York Stony Brook, New York, USA E-mail: [EMAIL PROTECTED] - Talks and speakers follows: Powder indexing of difficult cells using the indexing options within Topas Peter W. Stephens Indexing proteins using Crysfire and McMaille, and solving proteins using PSSP Robert Von Dreele Data processing in preparation for PDF analysis using PDFgetX2 Simon Billinge Solving Hydride Structures with Fox Radovan Cerny Solving magnetic structures where there might not be a unique solution using Fullprof Juan Rodriguez-Carvajal Solving organics and organometallics using Powdersolve Jim Kaduk Solving complex inorganic and framework structures using Fox Radovan Cerny Solving pharmaceutical compounds and other organics using DASH Kenneth Shankland Refining large organics using Topas Nattamai Bhuvanesh Refining organics and organometallics in GSAS Jim Kaduk Restrained refinement using Reflex Peter Zavalij Refinement of disordered structures involving Pair Distribution Functions data using Discuss Thomas Proffen Refining large inorganics using Topas Arnt Kern Using combined X-ray/Neutron data and restrained refinement of large inorganics in GSAS Lachlan Cranswick Author's recommendations for setup of Fullprof for magnetic structure refinement Juan Rodriguez-Carvajal Refining proteins using GSAS Robert Von Dreele, = More details (including intended timetable and agenda) are available from the workshop website: http://www.chem.tamu.edu/xray/acawork/acaworkshop.html Any workshop queries can be sent to myself and/or Nattamai Bhuvanesh ([EMAIL PROTECTED]) 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET:CLAY: IUCr 2005: Crystallographic Software Fayre at IUCr Florence, Italy 2005 Congress
Crystallographic Software Fayre at IUCr Florence, Italy 2005 Congress (Wednesday 24th August until Tuesday 30th August 2005) http://www.ccp14.ac.uk/projects/iucr2005-softwarefayre/ Thanks to PC hardware arranged by the conference organisers, there will be a non-Commercial Crystallographic Software Fayre at the IUCr Florence 2005 Congress (http://www.iucr2005.it/) from Wednesday 24th August until Tuesday 30th August 2005. This is being organised by Richard Stephenson (CCP14, University College London) and Lachlan Cranswick (NRC Canada, Chalk River Laboratories). The Software Fayre was the following for general usage: 8 PCs running Windows and Linux connected by a local area network A computer projector system and microphone system will also be available for formal software demonstrations (E-mail Richard Stephenson at [EMAIL PROTECTED] if you would like to book some time slots). Besides making informal use of the computers in between booked time slots, non-commercial software authors and interested users are invited to to book time slots to allow the presentation of formal software demonstrations. Bookings of time slots are done through Richard Stephenson (E-mail: [EMAIL PROTECTED]). Current bookings are viewable at: http://www.ccp14.ac.uk/projects/iucr2005-softwarefayre/software.htm More detailed information is available at the 2005 Crystallographic Software Fayre homepage at: http://www.ccp14.ac.uk/projects/iucr2005-softwarefayre/ Please Email [EMAIL PROTECTED] if you have any queries, or bookings you would like to make. Richard and 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET:CLAY: Preliminary registration for IUCr Siena 2005 Crystallographic Computing School
Preliminary registration for IUCr Siena 2005 Crystallographic Computing School http://www.iucr.org/iucr-top/comm/ccom/siena2005/ Main reason for posting: If you sent in a preliminary registration for the IUCr Commission on Crystallographic Computing Siena 2005 school - and you did not get a reply within 3 working days, please E-mail again and query this lack of response (don't send any file attachments). The most likely cause of not getting a quick reply is an over-eager institutional SPAM filter. http://www.iucr.org/iucr-top/comm/ccom/siena2005/registration.html --- In case you missed the announcement before, preliminary registrations are now being accepted for the Siena 2005 school Current confirmed list of speakers: http://www.iucr.org/iucr-top/comm/ccom/siena2005/speakers.html Dr Kevin Cowtan; Dr Bill David; Dr Louis Farrugia; Dr Ralf Grosse-Kunstleve; Dr James Pflugrath; Dr Harry Powell; Professor George Sheldrick; Prof. Dr. Anthony L. Spek; Prof. Lynn Ten Eyck; Dr Tom Terwilliger --- Registration requirements: * The School is intended for senior postgraduates, postdocs and above with a knowledge of crystallography who may want to become involved in software development, but lack experience in this. It is not intended to teach crystallography to computationally literate students, nor is it expected to teach the basics of programming. * It is assumed that students on the course will have (at least) scanned through a copy of one or more of the following books, depending on their background; - D. Blow, Outline of Crystallography for Biologists, Oxford University Press, Oxford, 2002. - W. Clegg, A.J. Blake, R.O. Gould P. Main, Crystal Structure Analysis: Principles and Practice, ed. W. Clegg, IUCr Oxford Science Publications, Oxford, 2001. - Fundamentals of Powder Diffraction and Structural Characterization of Materials by Vitalij Pecharsky and Peter Zavalij, Springer, 2003, ISBN: 1-4020-7365-8. It would not be too much to expect that all students would be familiar with the contents of - C. Giacovazzo, H.L. Monaco, D. Viterbo, F. Scordari, G. Gilli, G. Zanotti M. Catti, Fundamentals of Crystallography (2nd Edition), ed. C. Giacovazzo, IUCr Oxford Science Publications, Oxford, 2002. (especially those chapters on Symmetry in Crystals and Crystallographic Computing) Students should have some programming skills such as the ability to write a runnable non-trivial program in a language like FORTRAN or C (or C++, Python or Java) (with calls to subroutines or functions). Participants are assumed to bring their own laptop computer on which 'school required software' can be installed Registration Costs (includes all meals) * 550 Euro for full accomodation including meals (single room) * 500 Euro for full accomodation including meals (shared room) * 400 Euro for lodging not included (but includes cost of lunches and dinners). * Accompanying Person : 250 Euro (Outside Accomodation but with evening meals, evening drinks at the Certosa; and school dinner in Siena for 21st August). (there are only a limited number of single rooms at the Certosa, so it will not be possible to give everyone a single room preference, and sharing may be required. Sponsors: http://www.iucr.org/iucr-top/comm/ccom/siena2005/sponsors.html The Siena 2005 School on Crystallographic Computing is sponsored and supported by the following organizations: University of Siena:http://www.unisi.it/ Bruker AXS http://www.bruker-axs.de/ Cambridge Crystallographic Data Centre (CCDC) http://www.ccdc.cam.ac.uk/ CCP4 - Collaborative Computing Project Number 4 in Protein Crystallography - http://www.ccp4.ac.uk/ Rigaku/MSC http://www.rigakumsc.com/ --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET:Clay: Larry Calvert travel awards to IUCr 2005, Florence, Italy
Posted on behalf of Jean-Pierre Charland === Canadian National Committee for the IUCr - Larry Calvert travel award for IUCr 2005, Florence, Italy Application deadline: Monday, February, 14th, 2005 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. Up to four travel awards of $1500.00 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 ACA Canadian Division and Canadian National Committee for the IUCr website: http://www.cins.ca/aca/calvert_trust_iucr2005.html = -- --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET:CLAY: BRASS Rietveld workshop, 14-17 March 2005, University of Bremen
BRASS Rietveld workshop, 14-17 March 2005, University of Bremen Forwarded on behalf of the Brass Rietveld developers ([EMAIL PROTECTED]). Announcement in German. http://www.brass.uni-bremen.de/RW2005/RW2005 == Das ZEKAM an der Universität Bremen veranstaltet im Frühjahr 2005 erstmalig einen Anwenderkurs in Rietveldanalytik. Da Sie beim Download des Rietveldprogramms BRASS die Benachrichtigung über unsere Kurse angefordert hatten, schicke ich Ihnen beiliegende Ankündigung, verbunden mit der Bitte, diese Informationen gegebenenfalls an weitere, mögliche Interessenten weiter zu geben. In dem Kurs werden nicht nur die Möglichkeiten dieser Methode, sondern auch die notwendigen Voraussetzungen und Rahmenbedingungen für ihren Einsatz erarbeitet. Der Kurs ist speziell für Praktiker aus Entwicklung und Produktionskontrolle in der materialentwickelnden und materialverarbeitenden Industrie und ähnlichen Bereichen konzipiert. In den letzten Jahren hat die Rietveld-Methode, die mit Fug als die Königsklasse der Analytik mit Röntgenbeugung bezeichnet werden kann, stürmische Fortschritte erlebt. Seit ihrer Einführung durch Hugo Rietveld vor ca. 35 Jahren wurden immer weiter reichende Einsatzfelder und Anwendungsgebiete entdeckt und erschlossen. Sie dient heute nicht mehr nur zur Analyse von Kristallstrukturen, sondern zunehmend auch zur Quantifizierung von Phasengemischen, zur Kontrolle bei der Identifizierung von Phasen sowie zur Bestimmung anderer Materialeigenschaften wie Kristallitgrößen und Kristallgitterverzerrungen. Generell ist die Rietveldanalytik in Bereichen, in denen es um Zusammensetzung und Eigenschaften von kristallinen Materialien geht, nicht mehr weg zu denken. Der starke Trend zum automatisierten Einsatz der Methode und die Entwicklung entsprechender Software in den letzten Jahren sorgen dafür, dass sie ihre Anwendung nicht nur im akademischen Umfeld, sondern immer mehr auch im industriellen Tagesgeschäft findet. Weitere Details zum Kurs können Sie unter http://www.brass.uni-bremen.de/RW2005/RW2005 oder in beiliegenden Faltblatt finden, oder gerne auch im direkten Kontakt. Ich würde mich über Ihr Interesse freuen und verbleibe mit freundlichen Grüßen, Michael Wendschuh -- --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET:CLAY: AXAA Schools and Conference - 14-18 February, 2005, Perth, Australia
AXAA Schools and Conference - 14-18 February, 2005, Perth, Australia Sent on behalf of the conference organisers: === The AXAA (Australian X-ray Analytical Association) 2005 Schools and Conference will be held from 14-18 February, 2005 at the Esplanade Hotel in Fremantle, Perth, Western Australia. Earlybird AXAA registration fees close Tuesday 14 December 2004. The School and Conference consists of an XRD and XRF stream with shared plenary lectures for the conference and shared talks on the fundamentals of X-ray analysis. Registration information and secure on-line registration is available as well as a hardcopy registration form. http://www.pco.com.au/axaa2005/ = -- --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RE: Enquiry of XRD standard materials (fwd)
Dear Stephen, I have prepared XPD-standard Y2O3 by firing Y2O3 (99.999) from Aldrich at 1200 ºC for 72 hs. (as done in 41-1105 PDF card). I would also like to ask the other list members if anyone has calibrated the size-strain broadening of Y2O3 against LaB6, because I have no access to LaB6 and I've heard that yttria gives broader lines. Thanks Leopoldo From Y2O3 annealed at around 1200 degC, and using fundamental parameters peak fitting in XFIT (BGMN and Topas are currently maintained programs), I get around 3300 Angstrom for crystallite size - and near zero strain (using the size/strain modelling defaults in XFIT). Though don't have a comparison with LaB6. What is the certificate crystallite size and strain value for NIST LaB6 - via Google, the NIST website seems to be giving a problem finding this out? http://ois.nist.gov/srmcatalog/certificates/view_cert2pdf.cfm?certificate=660a Error Occurred While Processing Request Error Diagnostic Information An error has occurred. HTTP/1.0 404 Object Not Found 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
XRDU:RIET:Clay: BRASS - Bremen Rietveld Analysis and Structure Suite, including Struplo, now available
The BRASS - Bremen Rietveld Analysis and Structure Suite by Thomas Messner, Johannes Birkenstock, Reinhard Fischer (consultants: Michael Wendschuh, Christoph Vogt) is now avialable off the web at: http://www.brass.uni-bremen.de/ Features include : Graphical User Interface, Fourier Map Generation and Viewing; anisotropic strain according to Stephens (1999); structure viewing and most functions associated with common Rietveld software. The program kernel used in BRASS can be considered a derivative of the FORTRAN program written by WILES AND YOUNG (1981), and extensively modified by HILL AND HOWARD (1986), and FISCHER ET AL. (1993) --- A new version of Struplo for viewing of structures using ball and sticks, and polyhedral models is also available as part of the BRASS suite. 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
XRDU:RIET:Clay: New version of RockJock quantitative phase analysis software by Dennis Eberl
A new version of the whole profile XRD quantitative analysis program RockJock by Dennis Eberl (named RkJock2.xls) plus a modified instruction manual (RockMan2.doc and RockMan2.pdf) is available via the internet: ftp://brrcrftp.cr.usgs.gov/pub/ddeberl/RockJock/ CCP14 mirrors: http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/mudmaster-galoper/pub/ddeberl/RockJock/ http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/mudmaster-galoper/pub/ddeberl/ http://ccp14.minerals.csiro.au/ccp/ccp14/ftp-mirror/mudmaster-galoper/pub/ddeberl/ RockJock is mainly optimised for the quantitative phase analysis of rocks, minerals and clay samples; and is in the form of an Excel spreadsheet file. 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Powder CIFs from Rietveld programs
Forwarded on behalf of Nicola Ashcroft of the IUCr ([EMAIL PROTECTED]) = The International Union of Crystallography is developing a new web page of notes for authors who intend to submit a paper describing the results of Rietveld refinement against powder diffraction data to one of our journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation). We ask our authors to submit their results in CIF format and would like to include on our web page details of programs that write powder diffraction CIFs. If you have software that is able to write results in CIF format and you would like your program to be included in our list, please let me know (1) how you would like your program to appear in our list, (2) whether your program can write powder CIFs for one phase, one data set refinements and (3) whether your program can also write CIFs for multi-phase or multiple data set refinements. I would be grateful if you could also send me an example of a powder CIF written by your program so that I can check that our software will handle it correctly. I look forward to hearing from you. Best wishes, Nicola Ashcroft -- Nicola Ashcroft Technical Editor International Union of Crystallography 5 Abbey Square Chester CH1 2HU England Tel: +44 1244 342878 Fax: +44 1244 314888 E-mail: [EMAIL PROTECTED] WWW: http://www.iucr.org = -- --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
Re: PDF refinement review article
btw, for your information the reference for the review on PDF refinement that Lachlan was talking about (I guess) is: S. J. L. Billinge and M. G. Kanatzidis, Beyond crystallography: the study of disorder nanocrystallinity and crystallographically challenged materials, Chem. Commun. , 749-760 (2004). And the various web based tutorials and resources: Total Scattering website - resources, primers and tutorials: http://www.totalscattering.org/ Tutorial on the Atomic Pair Distribution Function Technique applied to poorly crystalline samples. http://www.phy.cmich.edu/people/petkov/nano.html And Software: http://www.totalscattering.org/s_downloads.htm http://www.ccp14.ac.uk/solution/high_q_pdf/ 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
XRDU:RIET: Review references for refining structures in too high a symmetry?
Are there good review references for refining structures in too high a symmetry; how to detect this and get to the correct spacegroup - preferably in situations involving powder diffraction data? (too low a symmetry seems to be well known and there are software tools like Ton Spek's Addsym option (within Platon) to help handle this). Other papers similar to the situation in the ACA 2004 abstract of Clearfield, Bestaoui, Ouyang, Fredoueil, Bujoli appreciated. Crystal Structure of Cd3(O3PC2H4CO2)2.2H2O : Influence of the Solid State NMR in the Structure Determination http://www.hwi.buffalo.edu/ACA/ACA04/abstracts/text/W0313.pdf 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
Re: WPPF and EXPO
There is an example of doing this using the Rietica software at: http://www.ccp14.ac.uk/solution/powder_structure_solution_pathways/cimetidine_lebail_lhpm.html This includes a zip file with examples of the fou HKL file - plus EXPO starting files with the instructions. You might have to use Excel or (easier) the freeware ConTEXT editor in column editing mode. http://www.context.cx/ (toggle Control L for normal and column editing mode) e.g. for EXPO control file using an existing HKL file, %window %struct rietica %init %job Cimetidine %data wavelength 1.52904 cell 10.3950 18.82076.8254 90. 106.4380 90. space P 21/A ref2 xxx.fou - enter LeBail filename here content XX XX XX XX - enter expected cell contents here. %normal %continue Lachlan. Dear all, Is it possible to do the whole powder pattern fitting in order to extract intensities with WPPF and then to use those output file as input files for EXPO? That is, is it possible to skip few of the first steps in EXPO? Also I would like to know can I transfrom somehow output file from WPPF to HKL file for single crystal direct metods program such as SHELXS97. Thank you Jasminka Popovic Rudjer Boskovic Institute Zagreb -- Sudjelujte u Iskon Bonus nagradnom programu i osvajajte nagrade. Saznajte vi¹e na web adresi http://www.iskon.biz/bonus/ -- --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
XRDU:RIET: 4th edition of the on-line IUCr Computing Commission Newsletter
The fourth edition of the IUCr Commission on Crystallographic Computing Newsletter with the theme of Restraints, Constraints and using extra observables is now available on-line as an Acrobat PDF (~5.6 Meg and 103 pages) at: http://www.iucr.org/iucr-top/comm/ccom/newsletters/2004aug/ For the historically minded, fans of the IBM1620 (and computers of similar vintage) may be interested in Dick van der Helm's article on The ICR (Institute for Cancer Research) programs. Early crystallographic code implemented on the IBM 1620 in the beginning of the 1960's in the laboratory of A.L.(Lindo) Patterson The third issue of the Compcomm Newsletter is expected to appear around January of 2005 with the primary theme of At Right Angles to Conventional Crystallographic reality: incommensurate, quasicrystals, pair distribution functions and magnetic structures. Articles related to the control and visualisation of raw single crystal image data for the elucidation of many of the above types of structural problems is also very welcome and appropriate. Contributions would be aso greatly appreciated on matters of general interest to the crystallographic computing community, e.g. meeting reports, future meetings, developments in software, algorithms, coding, programming languages, techniques and other news. -- A Table of contents for the current August 2004 edition follows. Siena-2005 Crystallographic Computing School Poster Winners of the CompComm Logo Competition Restraints, Constraints and using extra observables (programming and general articles) : Refinement on weak or problematic small molecule data using SHELXL97 - Alexander J. Blake Restraints and Constraints in Sir2004 - Maria C. Burla, Rocco Caliandro, Mercedes Camalli, Benedetta Carrozzini, Giovanni L. Casca-rano, Liberato De Caro, Carmelo Giacovazzo, Giampiero Polidori, Riccardo Spagna cctbx news - Ralf W. Grosse-Kunstleve, Pavel V. Afonine and Paul D. Adams Geometrically Restrained INorganic Structure Prediction : GRINSP - Armel Le Bail Whole molecule constraints - the Z-matrix unravelled - Kenneth Shankland Including Novel Restraints Supplied by the User to the TNT Refinement Package - Dale. E. Tronrud Organisation of prior chemical knowledge for macromolecular structure refinement - Alexei A. Vagin and Garib N. Murshudov X-rays don't see atoms - David Watkin General Programming Articles : Writing Binary Data - Scott A. Belmonte Scientific Programming. The .NET case - Nikos Kourkoumelis The ICR (Institute for Cancer Research) programs. Early crystallographic code implemented on the IBM 1620 in the beginning of the 1960's in the laboratory of A.L.(Lindo) Patterson - Dick van der Helm Meeting, workshop and school reports ACA 2004, Chicago: symposium on Advances in Computing Environments -- --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
Re: XRDU:RIET: Graphically comparing similar molecular structures CrystMol software
Queries on available graphics software for comparing similar structures have been pseudo-common on the sci.techniques.xtallography newsgroup. So I thought it might be useful to post about a new feature in the CrystMol software for Mac and MS-Windows by David Duchamp: http://www.crystmol.com/ CrystMol can visually compare potentially similar molecules from different structure files, or within the same structure where Z' is greater than 1; as well as proteins. People comparing polymorphs, or a chemically similar series of structures, could find this very beneficial and time saving. Molecules can be compared automatically; using a point and click menu; or via the CrystMol scripting system. RMS differences are also listed. 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: IUCr High Pressure Commission Workshop - Saskatoon, Saskatchewan, Canada - 18th to 21st August, 2004
(Posted on behalf of John Tse) Quick E-mail with information on the IUCr High Pressure Commission Workshop - Saskatoon, Saskatchewan, Canada - Wednesday 18th to Saturday 21st August, 2004 Webpage with program: http://www.lightsource.ca/enews/iucr2004.php Sessions cover: Polymorphism in glass and liquids Theory and Computation High Pressure Techniques Biological systems at High pressure Exotic structures and materials Major Facilities New Materials and Chemistry Magnetism and Superconductivity New materials Single crystallography at high pressure Applications of Shockwave 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
XRDU:RIET: PDF analysis Tutorial online - Structure of nanocrystals by the Atomic Pair Distribution Function Technique
There is a new tutorial on using the Pair Distribution Function Technique by M. Gateshki and V. Petkov at : http://www.phy.cmich.edu/people/petkov/nano.html -- Also, during the recent Washington D.C. ACNS meeting, Simon Billinge and Xiangyun Qiu gave an excellent and impressive workshop on the use of the GUI PDFgetX2 and related software to obtain the atomic pair distribution function (PDF)) http://www.pa.msu.edu/cmp/billinge-group/programs/PDFgetX2/ This gave a strong impression that for those refining the average structure using the Bragg peaks, revisiting relevant structures using PDF methods to look at the local order could be enlightening (assuming you can obtain beamtime at your local TOF Neutron or high energy Synchrotron facility). http://www.totalscattering.org/ http://www.pa.msu.edu/cmp/billinge-group/docs/home/neighborhood/ 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET: Reviews/references for Reitveld based size/strain of metals?
Are there any good reviews or references related to size/strain analysis of metals (mainly steel) using Rietveld analysis that people could pass on the pointers too? Information including initial assumptions of the model, limitations and caveates, etc are especially welcome. 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
XRDU:RIET: PowDLL for Windows powder data conversion software and dynamic link library by Nikos Kourkoumelis
A new MS-Windows based powder data conversion program by Nikos Kourkoumelis (and dynamic link library using the .NET framework) called PowDLL is available via the web. The stand alone program requires .NET Framework 1.1. http://users.uoi.gr/nkourkou/ CCP14 mirrors: http://www.ccp14.ac.uk/ccp/web-mirrors/powdll/nkourkou/ http://ccp14.sims.nrc.ca/ccp/web-mirrors/powdll/nkourkou/ http://ccp14.minerals.csiro.au/ccp/web-mirrors/powdll/nkourkou/ It can import and export the following file formats: Import: Bruker/Siemens RAW Files (versions 1-3), Philips RD Files, Scintag ARD Files, powderCIF Files, Sietronics CPI Files, Riet7 DAT Files, DBWS Files, GSAS Files (CW STD), Jade MDI Files, Rigaku RIG Files, Philips UDF Files, UXD Files, XDA Files, XDD Files, ASCII XY Files. Export: Bruker/Siemens RAW Files (versions 1-3), Philips RD Files, Scintag ARD Files, Sietronics CPI Files, Riet7 DAT Files, DBWS Files, GSAS Files (CW STD), Jade MDI Files, Rigaku RIG Files, Philips UDF Files, UXD Files, XDA Files, XDD Files, ASCII XY Files. -- --- 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
Re: preferential orientation
Could you please advise me how must prepare my powder to obtain a pattern= without preferentiel orientation. My sample is a zeolite X exchanged I'm going to do a strucutre resoltion and its affinmey using the Rietveld= commercial software With many thanks for your help and best regards, The article on Spray Drying in the IUCr CPD newsletter number 27 might be useful to read: Newsletter 27: Powder Diffraction in mining and minerals http://www.mpi-stuttgart.mpg.de/cpd/html/newsletter27.html Spray Drying for X-ray Powder Diffraction Specimen Preparation - Stephen Hillier 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
Re: CIF files input to GSAS
You can import unit cells coordinates from CIFs into GSAS via EXPGUI. I think I wrote a routine to do the same from PowderCell .CEL files, but I don't remember for sure. There should be an example that shows how this is done somewhere. Check my alumina tutorial or look on CCP14. Example of importing a CIF via EXPGUI at: http://www.ccp14.ac.uk/solution/gsas/jon_wright_restraints_script.html Other formats EXPGUI will import are PowderCell, Platon - and other GSAS EXP files. 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
XRDU:Riet: IUCr CompComm Logo Competition (Submissions due by 2nd July 2004)
A quickish reminder for anyone inclined that the IUCr Computing Commission Logo Competition is still open for submissions (due by 2nd July 2004) http://www.iucr.org/iucr-top/comm/ccom/logo_comp.html Currently there is a single submission; this being by Armel Le Bail and viewable at: http://www.iucr.org/iucr-top/comm/ccom/logo_sub.html 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
XRDU:RIET: Updated Bond Valence Wizard for Windows website
A belated message that the Bond Valence Wizard for Windows by Ivan P. Orlov and Konstantin Popov has moved its web address to: http://marie.epfl.ch/orlov/bondval/ CCP14 Mirrors: http://www.ccp14.ac.uk/ccp/web-mirrors/bondvalencewizard/ic/SoftPro/bondval/ http://ccp14.sims.nrc.ca/ccp/web-mirrors/bondvalencewizard/ic/SoftPro/bondval/ http://ccp14.minerals.csiro.au/ccp/web-mirrors/bondvalencewizard/ic/SoftPro/bondval/ The main aim of the software is for predicting expected bond lengths in crystal structures based using the Bond Valence Method (BVM, also known as I.D.Brown method). 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 quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
RIET:XRDU: Employment: CCP14 postdoc position in London England
A quick E-mail that a job advert for a postdoc position (located at Birkbeck College, London, England) for the CCP14 secretary's job is viewable via the web at: http://www.jobs.ac.uk/jobfiles/EF357.html and http://img.cryst.bbk.ac.uk/www/pdra.htm (job application deadline 15th April 2004) The CCP14 is the Collaborative Computational Project Number 14 for Single Crystal and Powder Diffraction. It is a UK based, EPSRC funded project to provide freely available Crystallographic Software resources for Students and Academia. 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.)
XRDU:RIET: Online registration and payment for CPDW - Fifth Canadian Powder Diffraction Workshop
Online registration and payment for CPDW - Fifth Canadian Powder Diffraction Workshop A quickish update from a message sent in February. There is now a University of Waterloo administered online registration and payment system for the Fifth Canadian Powder Diffraction Workshop (being held at the University of Waterloo, Waterloo, Ontario, Canada - Friday 28th to Saturday 29th of May 2004). http://www.cins.ca/cpdw/registration.html On-line registration includes booking of university accomodation if you wish to take this recommended accomodation option. (Cdn $46.20 per night for single room, Cdn $31.90 per night for shared double room; excluding taxes). http://www.cins.ca/cpdw/accomm.html - Workshop text as sent in February follows: Fifth Canadian Powder Diffraction Workshop William G. Davis Centre, University of Waterloo, Waterloo, Ontario, Canada Friday 28th to Saturday 29th of May 2004 http://www.cins.ca/cpdw/ These two days are better described as a powder diffraction workshop being held in Canada than a Canadian workshop, and are open to all who can make it to Waterloo. Thanks to the continued generous support of the University of Waterloo in the use of their facilities, registration costs have been maintained at a very reasonable price. Waterloo is located in Southern Ontario and the closest passenger airport is the Pearson International Airport in Toronto. Airport shuttles operate to the University of Waterloo campus. For those who like to fly themselves, Waterloo Regional Airport is available for use as well. 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. Registration Costs: Students: Cdn $125 (US~$100) Academics and not-for-profit organisations: Cdn $150 (US~$120) Commercial and Industrial: Cdn $175 (US~$140) Chair: Professor Bruce Torrie (University of Waterloo) Speakers: Dr Robert Von Dreele (Argonne National Laboratory) Dr Angus Wilkinson (Georgia Institute of Technology) Dr Ian Swainson (National Research Council of Canada) Lachlan Cranswick(National Research Council of Canada) Talks include: Sample preparation, data collection considerations and phase identification using powder X-ray diffraction Introduction to Powder Profile Refinement Profile Refinement with GSAS Synchrotron Experiments Why and when to use neutron powder diffraction Using Rigid Bodies in GSAS Using bond restraints and compositional/charge balance restraints in GSAS -- With funding from the Canadian Institute of Neutron Scattering, Student Bursaries are available for Canadian based students in provinces outside Ontario and Quebec. On-line booking of the reasonably priced University accommodation is possible. As workshop participants may like to use the meeting as a jumping off or stopping point for a vacation with friends and/or family (e.g., Niagara Falls is less than 2 hour drive away), a good starting list of Accompanying Person(s) resources is also included. -- A poster for the workshop is downloadable at: http://www.cins.ca/cpdw/images/cpdw_poster_a4_page_print.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: 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: Difference in GSAS and DBWS/Fullprof
Adding on from Andy's comment - could it be atom inappropriately recognised as general/special position? Though if you have drawn it in Cerius2 and the bond lenghts from nearest atoms make sense - this is unlikely. There are so many potential flags that can be set in a modern Rietveld program? A similar style problem in a Koalariet refinement was due to the lack of a ";" in the input file. Quite difficult to detect even if you have the control file to evaluate. Lachlan. I'm somewhat reluctant to give out my files to "the public" as they are an important part on somethink I've been working on for a long time and it is soon to be published. As soon as it is published, however, I would be happy to give out the files. Best wishes Magnus At 13:33 05.01.01 +, you wrote: 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: -- 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
RIET: Re: Rietan-2000
The cygwin1.dll file does come with the latest Distribution of Rietan (15th of December version) (in the root area of the zip archive): Main: http://www.nirim.go.jp/~izumi/rietan/angle_dispersive/rietan2000.zip UK: http://www.ccp14.ac.uk/ccp/web-mirrors/rietan/~izumi/rietan/angle_dispersive/rietan2000.zip Canada: http://ccp14.sims.nrc.ca/ccp/web-mirrors/rietan/~izumi/rietan/angle_dispersive/rietan2000.zip Try downloading this and see if this gets you going. Also, the latest freely available demonstration version of IgorPro for Windows seems to work well with Rietan for visualising the Rietveld plots. http://www.wavemetrics.com/Products/IGORPro/IgorPro.html http://www.wavemetrics.com/Products/IGORPro/Demo.html Lachlan. PS: I would be happy to hear from people who have got a nice setup for PC generating Maximum Entropy derived Fourier contour maps from Rietan, etc and being able to display them in some viewers. I have been trying to install Rietan-2000 on a WinNT4 machine, but I think I'm missing a file. After expanding the .zip file, and changing the SET variables in RIETAN-2000.bat, I moved Orfee.exe and Loc_rietan.exe, etc. etc. Finally, I dropped the program rietan200.exe onto DD.bat, I obtained an error stating that the dynamic link library cygwin1.dll could not be found in the specified path. Whe I searched for this file, it was nowhere to be found. I even went so far as to install cygwin from http://sources.redhat.com/cygwin/, but the appropriate .dll file does not exist there either. Can anyone tell me if this file is in fact missing from "rietan2000.zip" and/or where I might find it? Thanks, chuck -- 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
RIET: Re: Axial divergence
We are still trying to tackle the problem of accurately fitting X'Pert Pro XRD data with fundamental parameter peaks. There seems to be some kind of difference between actual Soller slit acceptance angles and the values required by XFit. We have two sets of Soller slits : 0.04 rad and 0.02 rad. If I can still convert angles correctly (I'm beginning to doubt this), this means acceptance angles of 2.3 deg and 1.15 deg. When these values are applied to our spectrum of corundum (just a test sample we've taken that we intend to replace by silver behenate or some other standard), the peaks come out way too small and we need values of around 6 deg and 3 deg to get the data to come out right. I don't suppose the strain or crystallite size corrections should be that important (or are they ?) so we didn't use these. Anybody ? Sven Van den Berghe Refining on Crystallite size and strain in XFIT as part of fundamental parameters fitting is important. Refer to the XFIT tutorials at: Fitting Lab XRD data using Fundamental Parameters Approach http://www.ccp14.ac.uk/tutorial/xfit-95/fun1.htm Fundamental Parameters Peak Profiling on lab XRD data for Auto-Indexing and Structure Solution http://www.ccp14.ac.uk/tutorial/xfit-95/liti/rwfunpar.htm (this also shows you how to constrain the crystallite size and strain parameters to all the fitted peaks) My main concern is about using Corundum as a good standard to get a lock on these parameters(?). May favourite would be to use Annealed Cubic (IA3) Y2O3 - 10.6 Angstrom - which is very good for looking into alignment and the machine settings. Especially as it has some good relatively low angle peaks which would be most affected by the Sollers Slits. -- Also, with the old Philips 1050 style of diffractometer with wide optics, the diffracted beam sollers could be taken out easily. Is it possible to physically measure the acceptance angle? One of the major points of fundamental parameters profile fitting is you are refining on real physical parameters with respect to the geometry elements of the instrument. So they can be verified by physical measurement. Cheers, 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
RIET: ISIS GSAS ALT to column file converter?
Is there a way to get from the GSAS ALT ISIS file format to a standard EXCEL happy style column format? (canned converters out there - or an option inside GSAS?) Following is an extract of the file type. Thanks in advance, Lachlan. Header BANK 2 4500 1125 RALF64016 3264337 0.0005 ALT 64016 17673 1102 64048 16308 1238 64080 15976 1226 64112 15463 1207 64144 16244 1238 64176 17855 1299 64208 17464 1285 64240 16807 1261 64273 16798 1261 64305 17217 1278 64337 17767 1299 64369 18441 1324 64401 18752 1336 64433 17410 1288 64466 16025 1236 64498 16563 1257 64530 16574 1258 64562 16233 1246 64595 17255 1285 64627 17421 1292 64659 16288 1250 64692 16085 1243 64724 17560 1299 64756 17992 1316 64789 17221 1288 64821 16017 1242 64853 14831 1196 64886 15387 1219 64918 15963 1242 64951 16066 1247 64983 15516 1226 65016 16230 1255 65048 17904 1318 65081 17648 1310 65113 17692 1312 65146 17942 1322 65178 16795 1279 65211 15313 1222 65244 15665 1237 65276 16042 1252 65309 15779 1243 65342 16051 1254 65374 16597 1276 65407 17502 1311 -- 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: X-Pert Pro from Philips
Using either fundamental parameters (Koalariet/XFIT, BGMN and Topas) and/or FCJ assymmetry correction code (Fullprof, GSAS, Rietica, etc) - can the assymetry on the coarser Sollers slits be modelled effectively on the new Philips systems? Coarser slits have the advantage of much higher intensity, better particle statistics which if assymetry can be effective modeled - would be an advantage in some areas of Rietveld analysis. It would also be interesting to see diffraction plots using the different Sollers slits settings if/when these can be made available. Lachlan. One item is especially important for Rietveld work, namely the peak asymmetry due to axial divergence. Generally, Philips delivers 0.04 rad Soller slits with its optics, but these Sollers produce quite important asymmetry even at the higher angles. It proved extremely difficult to fit these peaks, even using a Pearson VII, without resorting to fundamental parameters approaches. We have recently performed quite a large amounts of tests and calculations to find out how we could reduce the asymmetry and what optics is best suited for Rietveld spectral acquisition. I will shortly send a few pages as a report of this to this list. In any case, it is imperative that 0.02 rad Soller slits are purchased from Philips to get decent spectra for Rietveld use. As far as software goes, the X'Pert Plus package is the Rietveld refinement software Philips delivers. Although it is not THE most powerful package in existance, it is definately the most easy to use and very versatile. It is based on the LHPM engine, but it has an easy-to-use GUI, without reducing the control of the user over the refinement process. The fact that it even allows refinement of neutron spectra and it can read .RAW Bruker data proves that the people from Philips have tried to produce a product with a lot of features and not just oriented towards their goniometer. I'll be happy to answer specific questions on the X'Pert Pro system. Sven Van den Berghe Sven Van den Berghe Assistant Scientific Researcher Reactor Materials Research Department (RMO) Laboratory for High and Medium Activity (LHMA) Boeretang 200 B-2400 Mol Belgium Tel. : +32 14 33 30 64 Fax : +32 14 32 12 16 E-mail : mailto:[EMAIL PROTECTED] [EMAIL PROTECTED] -- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Daresbury Laboratory, Warrington, WA4 4AD U.K Tel: +44-1925-603703 Fax: +44-1925-603124 E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14 http://www.ccp14.ac.uk
Re: QPA Round Robin
I did this just before leaving to the USA - but it does not seem to have been captured by the IUCr mirroring system if http://www.se.iucr.org/iucr-top/comm/cpd/QARR/whatsnew.htm is anything to go by. I will check up on this and get an announcement out to the list when the new webpages are visible. Lachlan. From Armel: From Ian: PS - Are the results from the Quantitative Phase Analysis Round Robin available somewhere, or at least some participant results ? Nothing new at the What's New CPD Web page since 8th November 1999 : http://www.iucr.org/iucr-top/comm/cpd/QARR/whatsnew.htm Some Rietveld method packages participated, certainly ? The final? summaries of the round robin (all samples) were sent to Lachlan a few weeks ago. He was going to arrange for them to be posted on the CPD web site. Please note that the first publication (covering Sample 1 A to G only) has been prepared and sent to the local editors for review. The second paper (covering the remaining samples is about 85% complete - I hope to send it for reviewing before Christmas 2000. Cheers o--oo0oo---o Ian Madsen -- 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
CCP14/RIET: GSAS Macro examples files for setting up restrained inorganic refinements.
There is a new GSAS tutorial on the CCP14 site: Setting up GSAS Macro Files for Restrained Refinement on relatively large Inorganics (Polymeric Inorganics) (using a "created" Ti Fe O example - originally just a new published Titanate phase) http://www.ccp14.ac.uk/solution/gsas/restrained_inorganic.html This deals with: i) atom co-ordinates macro file ii) atom bond length restraints macro file (generated from Crystals with the option of performing DLS - and Scott Belmonte's new "coue" conversion software) iii) dual atom occupancy constraints for the metal sites iv) total cell contents restraints macro file Corrections, suggestions, etc appreciated. Especially new macros for making this type of thing easier to set up for certain types of restraints where it is important to test the robustness from different starting positions and refinement strategies. Lachlan. PS: While GSAS scales very well in terms of increased problem size and interface control - I am having some difficulty with getting convergence within Genles on a "real" dataset. (this is on Le Bail fitted data where only the background and atomic parameters are allowed to refine - starting from an idealised starting model guided from TEM) Does anyone have hints and tricks for parameter release conditions for large inorganics (that required restraints to keep the Oxygen distances reasonable) (~100 atoms in the asymmetric unit - may have to be doubled based on reinterpretation of the TEM data). All the metal sites have potential dual occupancy with that can be varied. What can you get away with and have a good change of convergence with Genles? How far away from their true positions can the heavy atoms be to drop in? Estimates of a good numbers of cycles to use to let the atoms rattle around? Are there possibilities for what I believe on the commercial(?) version of Shelx 76(?) was a "cascading" refinement(?) - to automatically release small sets of atoms - and cycle through automatically? (is it possible to interlink expedt and genles under macro control to achieve this?) -- 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
CCP14/RIET: Restrained Rietveld Refinement of Organics tutorials page
Based on the problems people described at the Bayreuth Powder workshop, there is a draft webpage on "Restrained Rietveld Refinement or Organics" presently based around the Laboratory Powder X-ray Tetracycline Hydrochloride data used for the structure solution round robin (SDPDRR): http://www.ccp14.ac.uk/solution/restrained_rietveld/ Using: Crystals for Windows for DLS modelling and generating the bond-length, bond-angle, planar restraints that can be passed onto various Rietveld software that have these options. http://www.ccp14.ac.uk/solution/restrained_rietveld/dlscrystals.html GUI WinORTEP to view the structure as it is refining and routinely obtain bond-lengths and angles (GUI WinORTEP can open Shelx, CIF GSAS, Fullprof, LHPM-Rietica and a variety of other formats) Examples: GSAS (using also the EXPGUI interface) and Fullprof http://www.ccp14.ac.uk/solution/restrained_rietveld/restrain_gsas.html http://www.ccp14.ac.uk/solution/restrained_rietveld/restrain_fullprof.html - As there could be errors and dodgy suggestions in the pages, corrections, suggestions and tricks appreciated. Lachlan. PS: A few queries: What are the restraint options available in the various Rietveld programs? GSAS seems to have the option for bond-length - bond-angle - planar and torsion angle restraints. Most other Rietveld programs with restrain options seem limited to just bond-length restraints? My impression is that bond-angle and planar restraints are also very useful in keeping a refinement physically meaningful(?) Are there any Rietveld programs out there that can insert "riding" hydrogen restraints for correct handling of placed hydrogens during the refinement? -- 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
RIET: x-ray tubes, disposing of
Forwarded message: Dear Members, I tried to dispose of some used x-ray tubes, but our hazardous waste department would not take them because they are under vacuum. Because of the beryllium window in each tube, I do not want to just toss them into the garbage bin. (I've been told that beryllium is highly toxic.) I suppose I can break the glass on the tubes, thus breaking the vacuum, and send them to the hazardous waste department. How do other crystallographers dispose of old x-ray tubes? Thanks in advance for your input. Yvonne Leduc Does the vendor who sold you the XRD tubes have a policy of taking back the old ones? I remember this being the case with Philips XRD tubes in Melbourne(?). 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
RIET: GSAS Spherical Harmonics PO tutorials
(hopefully not a resend - Riet list seemed broken last Friday) Thanks to some sample files and assistance from Scott Belmonte, there are two tutorial runthroughs on using the GSAS Spherical Harmonics Preferred Orientation Correction. First runthrough using the standard GSAS EXPEDT interface: http://www.ccp14.ac.uk/solution/gsas/spher_harmonics.html The other using Brian Toby's EXPGUI for Windows and Linux: http://www.ccp14.ac.uk/solution/gsas/spher_harmonics_expgui.html - For background on which options to use with Spherical Harmonics PO, refer: Von Dreele, R. B. (1997). Quantitative texture analysis by Rietveld refinement. J. Appl. Cryst. 30, 517-525. 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: Powplot problems with NT
I have recently installed Windows NT on my laptop and find that the GSAS graphics plot takes an excessive amount of time to appear. I did not have this problem with Win 98. Any help/advice appreciated. My suggestion is to upgrade to Linux. Brian Ouch :-) It sounds like it's something to do with your graphics drivers. Can you check to see if you have equivalent ones before and after the change? Was Win98 installed with a specialist driver and now you have a bog standard one? With the PC I'm working on I get a crash if I look at a plot in a window, as opposed to full screen! Try fiddling with your display settings, running in dos mode and getting the latest graphics driver for your machine. If you are low on graphics memory it may help to switch to fewer colours or lower resolution. Also see if both 'A' and 'B' options take the same amount of time. The other suggestion is to avoid powplot altogether. Get hold of one of the "alternative" gsas plotting utilities. eg DMPlot etc. Also there is a tcldump utility within gsas which gives you an ascii file which can be fed to a plotting program, probably via a script. Sounds like there is an opening in the market here for something which can feed GSAS data to something like winplotr? Hope this helps, Jon Dept. of Chemistry, Lensfield Road, Cambridge, CB2 1EW, UK A suggestion would be to try out Brian Toby's EXPGUI for Windows and Linux which also comes with the "liveplot" viewer. Example screen dumps on using this are given in the previous post on Spherical Harmonics PO correction using GSAS. And the EXPGUI homepage is at: http://www.ncnr.nist.gov/programs/crystallography/software/expgui/expgui_intro.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/crystallography/software/expgui/expgui_intro.html ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/briantoby/programs/crystallography/software/expgui/expgui_intro.html Liveplot/EXPGUI also has some very nice options for changing display characteristics such as colours and size and type of markers, etc. 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
RIET: Re: Peak Shape variation - using spherical harmonics?
Dear All, I am trying to carry out Rietveld refinement on a sample that has very obvious peak shape variation; probably due to subcell and supercell peaks. I believe there is a way to deal with this in GSAS, but I can't quite work out the best way. I'd be grateful for any tips Caroline Caroline Kirk (Not sure if the following is consider hypocritical given I have posted on a previous occasion questioning if spherical harmonics for powder diffraction are a new form of evil) This may not be helpful to your specified query but if you have a Bruker XRD with Topas Rietveld software - Topas has an option to apply spherical harmonics not only to Preferred orientation, but also anisotropic peak broadening, peak displacements (e.g., due to stress/strain) and some other parameters as well. http://www.bruker-axs.com - You apply the following style of Topas command to generate the spherical harmonics for peak anisotropy (this is on an older beta-test version of the software): prm p1 0.01311 min 0.0001 spherical_harmonics_hkl sh1 sh_order 6 lor_fwhm = sh1 p1; (run some refinement cycles and job done) -- This was tried with some very nasty and complex peak anisotropy in a new Titanate shear structure (I.E. Grey, L.M.D. Cranswick, C. Li, T.J. White and L.A. Bursill, "New M3O5-Anatase Intergrowth Structures Formed during Low-Temperature Oxidation of Anosovite" Journal of solid State Chemistry, 150, 128-138 (2000).) Results follow (refinement needed quite severe bond length restraints to stop oxygens wandering around): --- Harmonic Order Used R_wp (%) R_bragg (%) No Spherical Harmonics 13.13 7.12 2nd order 9.38 3.43 4th order 9.63 3.60 6th order 8.76 3.19 8th order 7.89 2.11 Harmonic Order UsedB Titanium (1-6)B Oxygen (1-11) No Spherical Harmonics -0.9258 3.5033 2nd order0.2557 0.8148 4th order0.3000 0.7615 6th order0.3831 1.2392 8th order0.2967 0.6551 --- (I am not sure what other Rietveld programs allow this as well?) 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
RIET: Classic Source Code online: Hugo Rietveld Alan Hewat Fortran source code for Profile Refinement
The following on-line information may be of interest for those who like to browse classic source code and go back to the original literature: (corrections and additions appreciated) Hugo Rietveld Alan Hewat Fortran source code for Profile Refinement http://www.ccp14.ac.uk/ccp/web-mirrors/hewat-rietveld/ Scanned images of the Algol source code in the original Rietveld report. Original Hugo M. Rietveld Report - RCN-104 - Reactor Centrum Nederland - April 1969 http://www.ccp14.ac.uk/ccp/web-mirrors/hugorietveld/riet-report/ - As well as the original published papers: "Line Profiles of Neutron Powder-diffraction Peaks for Structure Refinement." (Rietveld,H.M.(1967). Acta Crystallogr.,22,151-2.) http://crystal.tau.ac.il/xtal/paper1/paper1.html Mirrors: http://www.ccp14.ac.uk/ccp/web-mirrors/hugorietveld/xtal/paper1/paper1.html http://ccp14.sims.nrc.ca/ccp/web-mirrors/hugorietveld/xtal/paper1/paper1.html "A Profile Refinement Method for Nuclear and Magnetic Structures." (Rietveld,H.M.(1969). J. Appl. Crystallogr.,2,65-71.) http://crystal.tau.ac.il/xtal/paper2/paper2.html Mirrors: http://www.ccp14.ac.uk/ccp/web-mirrors/hugorietveld/xtal/paper2/paper2.html http://ccp14.sims.nrc.ca/ccp/web-mirrors/hugorietveld/xtal/paper2/paper2.html 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
mirror vs. Ge monochromator. (fwd)
A logic flaw pointed out during a lab visit on a previous post of mine on the topic of what diffractometer would be the best to get: What will you be using this/these diffractometers for? Wouldn't this dictate then what XRD "geometries" would be optimal? e.g., Bragg-Brentano, Stoe capillary system with PSD, INEL PSD, etc? - If money is no object - something to consider. Gordon Cressey and Paul Schofield at the Natural History Museum put a Bede Microsource X-ray system on their PSD (an on loan system) and had an amazing increasing in brightness of 1400 times over a sealed tube system (50 micron pin-hole of the focussed 0.3mm spot). The increase in diffracted intensity was 30 times with a 0.3mm spot from the microsource compared with a 5mmx0.3mm line from a sealed tube. Water is necessary on the microsource but it is only a trickle compared to other sealed tube or rotating anode systems. Gordon submitted an applications note (number 8) which does not seem to be on the Bede site but could be asked for. http://www.bede.co.uk I don't hold shares in the company but am presently analysing data collected on the sealed tube (2min) vs microsource (2min) INEL PSD data and the microsource is much nicer due to better counting stats. Considering inserting a Microsource over a sealed tube or rotating anode could be worth invenstigating depending on the application. Microsources are almost portable (~30 kG and size of two coke cans for the source) Lachlan. Forwarded message: From [EMAIL PROTECTED] Thu Jul 6 23:16:33 2000 Date: Thu, 06 Jul 2000 17:03:49 -0700 To: [EMAIL PROTECTED] From: [EMAIL PROTECTED] (Joe Reibenspies) Subject: mirror vs. Ge monochromator. X-Loop: [EMAIL PROTECTED] I wish to thank every one for their suggestions of instruments and software. As many of you know we (texas A M) are about to purchase several x-ray powder diffractometers. Since money is not a concern (texas oil, thank-you mr. opec) we are concentrating on the optics and detectors. Our fist choice, in the optics, will be between choosing the (G) mirror or the Ge monochromator (or both?). Some time ago (1996 and 1998) this group touched on the subject. My question is this. The community has had some time to exam both the mirrors and the Ge monochromator for structural work. Which one appears to be the best choice? The Ge monochromator is robust but will also attenuate the xray flux (much more than the mirrors). The mirrors on the other hand are sensitive to alignment but have a higher throughput of the xray flux. Will the mirror (plus slits) produce a parallel beam that is free of alpha-2, good enough for fine structural work? I need an expert's opinion on this. Any comments? Thanks in advance J.Reibenspies Joseph H. Reibenspies Ph.D. Associate Research Professor Department of Chemistry Texas A M University College Station, Texas 77842(979)845-9125 fx (979)845-8184[EMAIL PROTECTED] -- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Daresbury Laboratory, Warrington, WA4 4AD U.K Tel: +44-1925-603703 Fax: +44-1925-603124 E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14 http://www.ccp14.ac.uk
Re: Bonds calculations....
Most Rietveld software has inbuilt Bond-length/angle calculations. Some other (but not all) alternatives include: Other user-friendly options (which do not give ESDs) are the graphical structure viewing software: GUI WinORTEP (which will read in a variety of file formats including GSAS, Fullprof, LHPM) performs bond-length/angle calculation: http://www.chem.gla.ac.uk/~louis/ortep3/ http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/ortep3/ http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/ortep3/index.html Platon by Ton Spek does this and a lot more in terms of structure quality checking (it can read CIF and Shelx): Refer: http://www.ccp14.ac.uk/tutorial/platon/ (there are Windows and UNIX versions) = Dedicated programs that will generate bond length/angles with ESDs (this can have varying degrees of dodginess if the corellation matrix is not included): ORFEE (also part of Rietan Rietveld) ftp://ccl.osc.edu/pub/chemistry/software/SOURCES/FORTRAN/drawcrys Sadian91 for DOS bond-length/bond-angle calculation http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/csirominerals-anon-ftp/pub/xtallography/sadian91/ (W.H. Baur and D. Kassner: Sadian90 prepares input for DLS-76 (and does other things as well. Z. Krist. Suppl. Issue, No. 3, 15 (1991))) 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: Conversion from Synchrotron to GSAS
I have question regarding the synchrotron data. I'd like to convert the Energy Dispersive Data from Synchrotron to GSAS file. It composes of energy (keV) and intensity count. What program should I use? Can anybody help me? Regards, Walairat I would be interested in the procedure for GSAS to handle Energy Dispersive data in a native fashion. PowderX by Cheng Dong and Powder v 2.00 by Nita Dragoe can view, analyse and manipulate Energy Dispersive data in a native fashion. PowderX: http://www.ccp14.ac.uk/tutorial/powderx/ Powder v 2.00 Tutorial: http://www.ccp14.ac.uk/tutorial/powder/index.html Download: http://www.chem.t.u-tokyo.ac.jp/appchem/labs/kitazawa/dragoe/html/software.html http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/dragoe/html/software.html = To trick other software into being able to use energy dispersive data - you could convert it into an angular dispersive equivalent - which in theory any common diffraction software could then use to a limited extent. DLConvert for Windows can do this on Daresbury SRS and Argonne format Energy Dispersive data. http://www.ccp14.ac.uk/projects/dl-conv/ The latest version has some minor bugs that a new student programmer will be fixing next month and the best version to get for the moment is 1.26: http://www.ccp14.ac.uk/projects/dl-conv/Dlconv1-26.exe It will also do interpolation of the data into constant steps when going from Channels/KeV to 2-theta format. 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: Error from XND
I have recently started using XND for Rietveld analysis. I am getting the following error message when I run it on DOS. The same input file runs without error message on Linux. Can anybody help me? Silly question from me - which version of XND are you using and have you converted the Linux file from UNIX ASCII into DOS ASCII? (this could make a difference?) Latest version of XND seems to be xnd_1.20.tar.gz - which has both the UNIX and PC versions in it. ftp://old-labs.polycnrs-gre.fr/pub/xnd/ http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/xnd/pub/xnd/ http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/xnd/pub/xnd/ I tend to only make use of the PC DOS version and have found things to be quite OK. 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: Best powder diffractometer (was: None)
Which x-ray powder diffractometer is the best? What is the best optics for the diffractometer. What is the best detection pathway etc. Have a look at a previous discussion regularly updated, showing real powder patterns of standard materials from different powder diffractometers in various configurations : http://sdpd.univ-lemans.fr/powdif/low_fwhm_and_rp.html Given it is difficult to own/access several powder diffractometers to compare at any detail. Is the following rule of thumb valid: that most mainstream diffractometers pretty much give approximately identical performance - thus it is access to technical service and support that is a main concern. Especially given the increased electronics in the machines? Another consideration is the software provided with the diffractometer and openess to other programs. Not much use collecting powder diffraction data if you don't have the analysis options. --- A change since the above page was written is the availability(?) of various mirror/capilliary focussing systems options to increase flux and specialist applications. I have not used a powder diffractometer that has these new features though. 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: Best powder diffractometer (was: None)
A change since the above page was written is the availability(?) of various mirror/capilliary focussing systems options to increase flux and specialist applications. I have not used a powder diffractometer that has these new features though. Obtaining patterns of reference materials is the only way to compare the various machine categories. Reflection, transmission, linear or planar detector, etc. I would be happy to add some reference patterns to the above pages : from INEL, or the Huber recent 140° detector seen at EPDIC-7, Barcelona or from any new system. NIST Al2O3 would be just fine enough. Finding all qualities in only one diffractometer is hard if not impossible (resolution, fast recording, no fluorescency, monochromatic radiation, flux, accuracy, peaks at expected positions which do not need software for systematic correction...). Some manufacturers seem unhappy with that idea of giving reference patterns. Yes, that is curious, you just can't find such essential data... But what for the following. First XRD machine gives slightly better resolution but has no service people in the local area (or country) Second XRD machine gives slightly less resolution but has service people available locally (or in the country) Which would you go for? The availability of service people locally would be a major plus for the second XRD. Not much fun having a slightly superior XRD that cannot be easily repaired if it breaks down or has problems. 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
RIET: Webpage on G77 happy Dynamic Arrays in Fortran, interfacing C and Fortran, and Scientific Fortran links page
(As many Rietveld programs are Fortran based, hope this is not too out of topic) There is an updated page at the CCP14 website on creating G77 happy Dynamic Arrays (Automatic Arrays/Dynamic Memory Allocation) in Fortran http://www.ccp14.ac.uk/solution/fortran/ This includes: Manually Increasing arrays and Ulimit Problems on UNIX Machines http://www.ccp14.ac.uk/solution/fortran/index.html#ulimit Examples of F90 style Dynamic Arrays/Automatic Arrays in Fortran that will compile on GNU F77/G77 http://www.ccp14.ac.uk/solution/fortran/index.html#g77_dynamic - There are also Weblinks to web resources for interfacing Fortran to C: http://www.ccp14.ac.uk/solution/fortran/index.html#interface e.g.,: Mixing Fortran and C http://www-mipl.jpl.nasa.gov/portguide/section3.11.html Calling C from Fortran http://mufasa.mit.edu/test/stock_answers/fortran/fortran_call_c.html Interfacing Fortran and C http://consult.cern.ch/cnl/217/node34.html Misc free Fortran compiler and code links are also provided, http://www.ccp14.ac.uk/solution/fortran/index.html#links Including: On-line Numerical Recipes (Fortran 77 and Fortran 90 - and C): http://www.nr.com Alternatives to Numerical Recipes http://math.jpl.nasa.gov/nr/nr-alt.html Resources for Learning Fortran 90/Fortran-90 Resources http://climate.gsfc.nasa.gov/~pincus/F90/index.html Numerical methods for Fortran programmers http://www.camk.edu.pl/~tomek/htmls/num_meth.html (many mirrors including: http://emlib.jpl.nasa.gov/EMLIB/num_meth.html Resources for Fortran Programmers http://www.star.le.ac.uk/~cgp/ ftnchek - GPL static Fortran 77 analyzer http://www.dsm.fordham.edu/~ftnchek/ PGPLOT Graphics Subroutine Library http://astro.caltech.edu/~tjp/pgplot/ DISLIN Scientific Data Plotting Software http://www.linmpi.mpg.de/dislin/ Corrections/additions/updates welcome. 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: Converting Raw Data
I need to know how to translate a Siemens X-Ray Powder diffraction file format (Raw binary data) to ASCII. I need it to be integrated in my diffraction suit, but I cannot read this format. Anyone knows how to translate dis Raw data to ASCII data, or knows a software to translate this? ConvX for Windows by Mark Bowden will to this en-masse to multiple files at once. Reads and writes out, Bruker binary, Philips binary, CPI, Fullprof, Riet7, DBWS, GSAS, Column XY data. http://www.ceramics.irl.cri.nz/Convert.htm There is also a page on available software for converting powder diffraction data at: http://www.ccp14.ac.uk/solution/powderdataconv/ 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: Search-match programs
I am planning to purchase a powder diffraction search-match program. Presently I have tested a demo version of Crystallographica only. I would sincerely appreciate your comments on what you experienced. Best RegardsNatale Perchiazzi Could you summarize the answers ? Thanks Armel Le Bail PS - Most of us probably have no choice than to use the search-match software sold with the last-bought powder diffractometer. So I use EVA from Socabim, and it "search-matches" quite well and fast, provided the data is into PDF-2. Doing a serious comparison between commercial programs would cost a lot... unless a Round Robin is organized on the basis of distributed powder patterns of samples (or mixtures of samples) to be identified. There is also a summary of available Search-Match software at: http://www.ccp14.ac.uk/solution/search-match.htm (corrections appreciated if anything is out of date information) The only freeware I know of is Macdiff for Mac by Rainer Petschick and Portable Logic for UNIX (and maybe Windows?) by Brian Toby. http://www.geol.uni-erlangen.de/macsoftware/macdiff/MacDiff.html http://www.ncnr.nist.gov/programs/crystallography/software/logic.html My experience in Melbourne though when putting two commercial search-match programs side by side for users to try out themselves: the users chose the one that was the easiest to use - irrespective of how "advanced" the search-match algorithm was. In this case, the Windows program with a very easy to manipulate GUI (using the Gohner-Garbuskas algorithm) beat a DOS based program with second/third generation search match capability. Most commercial vendors would normally have some sort of Demo version that would allow potential customers to try things out - so it may be worth asking about this(?). Even though some programs might be better at suggesting accurate matches than others - it is still up to the user to decide. The page Armel mentions at http://www.ccp14.ac.uk/poster-talks/phase-id-1999/ tries to give some hints - though it also mentions that blindly pressing buttons can put you into potential mayhem(?). e.g., Franklinite vs Magnetite? 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
RIET: For Powder Indexing: New Truecell software and Truecell enabled Chekcell update
There is are new addition to the LMGP suite by Jean Laugier and Bernard Bochu called "Truecell". Truecell searches for more symmetric, higher symmetry cells that could be a "better" solution to powder indexing data. This can be useful where powder indexing programs favour small, low symmetry cells; and a higher volume, higher symmetry cell could be a better solution. The Chekcell graphical powder indexing helper and spacegroup assignment software now has a version of Truecell included with it - accessible via the "Cell Parameters" window. (Truecell (and Chekcell) can read *.SUM Summary results files generated by the Crysfire Powder Indexing Suite by Robin Shirley) tutorial runthroughs showing Truecell in action are available from the CCP14 website: Basic Demonstration of Truecell on Y2O3 Crysfire results http://www.ccp14.ac.uk/tutorial/lmgp/trucella.htm Using Truecell on a high FOM monoclinic trial solution http://www.ccp14.ac.uk/tutorial/lmgp/truecell_large_hex.htm Truecell and Chekcell Download: UK: http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/ CA: http://ccp14.sims.nrc.ca/ccp/web-mirrors/lmgp-laugier-bochu/ AU: ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lmgp-laugier-bochu/ Crysfire Powder Indexing Suite Download: UK: http://www.ccp14.ac.uk/ccp/web-mirrors/crys-r-shirley/ CA: http://ccp14.sims.nrc.ca/ccp/web-mirrors/crys-r-shirley/ AU: ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/crys-r-shirley/ Cheers, 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
RIET: Query of size/strain analysis for organics?
Can anyone recommend literature references for size/strain analysis on "organic" (C, H, O, N) phases? (this is for Crystallite size/strain - not particle size determination) Plus are there any suggestions on information on sample presentation methods if using Bragg Brentano instruments; standards that are used to determine the instrumental conditions, and software that has been used for organics in the past? Thanks in advance, 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
RIET/CCP14: New version of Chekcell Graphical Powder Indexing Helper Tool for Windows
A new bugfix and feature version of Chekcell is available on the web. This is a graphical powder indexing helper tool and part of the LMGP suite by Jean Laugier and Bernard Bochu The major fix is problems when doing a "Best Solution" involving Rhombohedral/ Hexagonal trial cells (some array errors have also been fixed). A major speed improvement in performing a "Best Solution" has also be added. For suggesting a "Best Solution", Chekcell uses the ratio of Observed to Calculated HKLs for the various trial cell/spacegroup combinations. This means it can suggest a "hidden low Figure of Merit (FOM)" true solution even if swamped by higher FOM trial cells. There is a tutorial showing Chekcell in action on just this type of problem at: http://www.ccp14.ac.uk/tutorial/lmgp/chekcell_large_hex.htm "Using Chekcell as a Guide to suggest the True Cell on a large lower FOM Hexagonal/Rhombohedral Cell" - Chekcell Download: UK: http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/ CA: http://ccp14.sims.nrc.ca/ccp/web-mirrors/lmgp-laugier-bochu/ AU: ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lmgp-laugier-bochu/ Other Chekcell Powder Indexing Helper Tool Tutorials via: http://www.ccp14.ac.uk/tutorial/lmgp/ Crysfire Powder Indexing Suite Tutorials and download: http://www.ccp14.ac.uk/tutorial/crys/ Crysfire Download: UK: http://www.ccp14.ac.uk/ccp/web-mirrors/crys-r-shirley/ CA: http://ccp14.sims.nrc.ca/ccp/web-mirrors/crys-r-shirley/ AU: ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/crys-r-shirley/ -- 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
RIET: Crystallographic applications of WAP (Mobile Phone - Wireless Application Protocol)
Hope this is not too out of topic but as various people here would be responsible for keeping an eye of the status of the hardware they maintain (Diffractometer Status, long Data Collections, Beam Status, Liquid Nitrogen Status, etc); this "might" be of interest. There is a draft CCP14 based page on using WAP (The Mobile Phone "Wireless Application Protocol") for Crystallographic/X-ray Diffraction applications. http://www.ccp14.ac.uk/solution/wap/ Of the many things that are possible, this allows you to keep an eye of the status of hardware (and running software) using a WAP enabled Mobile Phone. (useful if you cannot be near a network terminal or status screen all the time or are not on site) WAP enabled pages can be housed on a standard web-server (such as the freeware Apache for UNIX and Windows). ASCII WML WAP pages and WAP WBMP images can be created using freeware tools available off the internet. The simple (public) examples given in the page is a WAP page on the SRS Synchrotron Beam Status: Text Only: http://wap.dl.ac.uk Graphics and Text: http://wap2.dl.ac.uk (You will need a WAP enabled Mobile Phone or WAP Emulator to view the above pages: e.g, Wapalizer Javascript: http://www.gelon.net (does not handle the graphics properly) WINWAP for Windows: http://www.slobtrot.com/winwap/ Some of the pitfalls and problems of WAP are also given. It is not a very well designed protocol but it is "usable". Corrections/suggestions for the page appreciated. As well as links to other Crystallographic/Scientific WAP enabled pages. Cheers, Lachlan. PS: How much RAM and Paper tape was required for the early Algol and Fortran Rietveld programs? (before and after the capability to do anisotropic thermals was added?) -- 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
RIET: 3rd NOBUGS CONFERENCE , Daresbury Laboratory, UK 12th-14th June 2000
The 3rd NOBUGS conference 12th-14th June at Daresbury Laboratory, Warrington, Cheshire will be of interest to people in the areas of data acquisition, visualisation etc. Information for potential delegates, Sponsors and Exhibitors is available from the NOBUGS website. A broad international programme and tours of the Synchrotron and beamlines will be available. See "NOBUGS" details at http://srs.dl.ac.uk/nobugs/nobugs3/ and http://srs.dl.ac.uk/nobugs/nobugs3/sponsors.htm Timetable - http://srs.dl.ac.uk/nobugs/nobugs3/timetable.html Posters - http://srs.dl.ac.uk/nobugs/nobugs3/posters.html Background Information : Daresbury Laboratory is the home of the UK's only X-Ray Synchrotron Light Source. It has associated powder and single crystal diffraction experimental programmes, plus many others. -- 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
RIET: Redhat 6.2 Linux/MS Windows Dual boot installation tutorials: Crystallography Oriented
As per similar things said on the SDPD list - given people are not all using Windows for Rietveld analysis - hope the following is not considered too out of topic: === There are some belated tutorial on the CCP14 site on installing Redhat Linux 6.2 and MS-Windows dual/multi-boot systems for Crystallographic Applications. The default in these installations is to have no open ports that could be used for probing and hacker entry points. http://www.ccp14.ac.uk/solution/linux/linwin95a.html Includes: Generic Desktop PC: Installing Redhat 6.2 on a Dual Boot Win95 system via Network/FTP/HTTP Install Generic Desktop PC: Installing Redhat 6.2 on a Dual Boot Win95 system via via Local CD-ROM Install Toshiba Tecra Laptop: Installing Redhat 6.2 on a Dual Boot Win95 system via Network/FTP/HTTP Install Toshiba Tecra Laptop: Installing Redhat 6.2 on a Dual Boot Win95 system via Local CD-ROM Install This makes use of the freely available Ranish Partition and Boot Manager: http://www.users.intercom.com/~ranish/part/ === === This is mainly optimised for getting the System S/Platon suite (plus System S friendly programs: Shelx, Dirdif, Crunch and Sir97) up and running on a PC (streamlined Redhat installations do not tend to include the Fortran compilers). http://www.ccp14.ac.uk/tutorial/platon/system_s_suite_install.html === === A list of Crystallographic (mainly small molecule and powder diffraction oriented) programs that run on Linux but not Windows is viewable at: http://www.ccp14.ac.uk/solution/linux/index.html#xtallinuxapps The most recent addition being: ZEFSAII GPL software for real-space method for zeolite structure solution from powder diffraction data http://www.mwdeem.chemeng.ucla.edu/zefsaII/ (last updated 7 March 2000) === === Crystallographic applications and resources for Linux: http://www.ccp14.ac.uk/solution/linux/index.html#xtal The most recent addition being: "ESPOIR for Linux" - GPL'd Monte Carlo structure solution software for powder diffraction. http://sdpd.univ-lemans.fr/sdpd/espoir/index.html#linux (last updated April 2000) === === I would be happy to hear of anything missing - relevant to getting other crystallographic analysis software installed and happily running. 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
RIET: Jobs: One Year Research Assistant Positions at the Natural History Museum, London, England.
Posted on behalf of Dr. Paul Schofield (E-mail: [EMAIL PROTECTED]) Natural History Museum, London, England. == == The Natural History Museum require two Research Assistants to carry out work related to a project investigating heavy metal stabilisation via insoluble phosphate formation in soils. Project description The remediation of metal contaminated soils and waste ground is of growing importance due to both government pressure for the re-use of brown field sites and concerns about the environmental effects of concentrations of potentially toxic metals. At present the most common way of remediating metal contaminated sites is either to cap the site or to excavate and dump the contaminated soil elsewhere. However, neither of these two practices actually renders the contaminated soil safe, but simply bypasses the problem by erecting some form of barrier between the contaminated soil and the biosphere. An alternative chemical / mineralogical method of rendering metals immobile and non-bioavailable in situ focuses on converting the metals present in the soil into metal phosphates. Metal phosphates are highly insoluble and are stable over almost the entire range of Eh and pH encountered in the natural environment. In principal once metal phosphates form, the metals are "locked up" in situ and are no longer able to interact with the environment. Thus the metals no longer pose a pollution threat. The research will build on work previously carried out at The Natural History Museum testing a new process. The two vacancies will further this work by improving our ability to detect the newly formed metal phosphates in soil (Job 1); and by carrying out field trials, using the new method (Job 2). The work will be carried out in collaboration with Dr. Mark Hodson (PRIS, Reading University) and Dr. Janet Cotter-Howells (Aberdeen University). Job description Job 1 will focus on synthesising and characterising (by X-Ray Diffraction, micro-Raman spectroscopy and Electron Microscopy) a range of metal phosphates, as analogues to those forming in treated soils. Job 2 will involve setting up field and lab experiments, using the new method, followed by monitoring changes in the contaminated soils, using ICP-AES, X-Ray Diffraction and Electron Microscopy. The two contracts are both for one year and may suit persons who have recently completed a MSc or PhD in the field of earth, soil, environmental sciences or chemistry/chemical engineering. Salary is in the range £16,000 to £21,000, subject to age and qualifications. Starting date: May 1st, 2000, or as soon as possible after that. For more information or an informal discussion please contact: Job 1: Dr. Paul Schofield on 0207 942 5184, e-mail: [EMAIL PROTECTED] Job 2: Dr Eva Valsami-Jones on 0207 942 5334, e-mail: [EMAIL PROTECTED] == ==
RIET: Chekcell for Windows update (Powder indexing helper tool)
Apologies for another post, but there is a minor update of the previously mentioned Check for Windows Powder Graphical Indexing Helper tool by Jean Laugier and Bernard Bochu. Chekcell now has an improved Abort feature when performing a "Best Cell" automatic cell and spacegroup assignment - searching a mass of cells and wish it to stop but retain the results found already in the incomplete search. --- Please make sure you are getting up the updated version (not just a repeat from your web cache) (The version of chekcell you are after has a date stamp and size of the zip file of 07-Apr-2000 16:56 626k. The chekcell.exe has a date stamp (from the author's computer) of 06/04/00 10:52, 660,480 bytes. Download from: http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/chekcell.zip http://ccp14.sims.nrc.ca/ccp/web-mirrors/lmgp-laugier-bochu/chekcell.zip ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lmgp-laugier-bochu/chekcell.zip Tutorials on its use: http://www.ccp14.ac.uk/tutorial/lmgp/index.html - 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
RIET: PowderCell for Windows version 2.3 now available - Le Bail and size/strain features
There is a new "beta" version of PowderCell for Windows (version 2.3) by Werner Kraus and Gert Nolze. Powder Cell will visualize structures, perform classical phase transition structure transformations, display the resutling powder patterns and can handle multiple structures for quantitative analysis analysis. The new features of PowderCell 2.3 (over 2.1) are that it now handles: Le Bail fitting Size/Strain analysis Minor bugs fixed. Website: http://www.bam.de/a_v/v_1/powder/e_cell.html Mirrors: http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html http://ccp14.sims.nrc.ca/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html FTP Download site: ftp://ftp.bam.de/Powder_Cell/pcw23.exe http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/powdcell/Powder_Cell/pcw23.exe http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/powdcell/Powder_Cell/pcw23.exe Lachlan. PS: There was a recent problem/bug with the CCP14 mirroring which was not updating the PowderCell website. This has now been fixed. -- 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
Re: Asymmetry
Some of the references noted in the following webpage might help: http://www.ccp14.ac.uk/maths/index.html#funpar This deals with Fundamental Parameters and ray tracing methods such as from Bergmann et al and Cheary and Coelho. Included are some links to images which show these algorithms in action modelling Asymmetry. http://www.ccp14.ac.uk/maths/fun-par/fun-par.htm http://www.bgmn.de/ger.html http://www.ccp14.ac.uk/ccp/web-mirrors/bgmn/ger.html Lachlan. Asymmetry is discussed in: J.Appl.Cryst (1984) 17, p.47 - van Laar Yelon (+ ref's therein) The above method is implemented in: J.Appl.Cryst (1994) 27, p.892 - Finger, Cox Jephcoat. and source code for this peakshape is available. (They also talk about secondary monochromators). Hope this helps, Jon On Tue, 7 Mar 2000, Bruce A. Weir wrote: Does anyone know of a good reference which discusses peak asymmetry in low angle X-ray powder diffraction data? -- Bruce A. Weir, Optoelectronics, Cavendish Laboratory, University Of Cambridge, Madingley Rd, Cambridge, CB3 0HE U.K. Tel: +44 01223 337285 Dept. of Chemistry, Lensfield Road, Cambridge, CB2 1EW Phone-Office 01223 (3)36396; Lab 01223 (3)36305; Home 01223 462024 -- 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
Re: GSAS running on Irix6.5 adds strange characters to exp. names
I came across this problem in Feb 1998. Following is a response from Bob on how to get around this. (to save on a repeat) Seems to be some wierdness in IRIX 6.5 Lachlan. This one looks familiar. Look at the section "case expnam:" in the gsas shell. There is a line that reads: set inpline $:q change it to: set inpline $ Then the experiment name will not have the :Q appended to the end. Oddly, my version of Irix gets this right. Bob I got new version of GSAS for IRIX from the CCP14 ftp mirror, release/help documents say it is for Irix 5.3+ or Irix 6.2. I am using an Indigo R4k with Irix 6.5.7m and GSAS seems running well on it, except this minor but annoying problem that for each experiment name I assign with "expnam" command GSAS always adds ":Q" to it, and also for all other *.RXX, *.PXX, *.LST files etc.. I don't need to add ":Q" when using "expedt" command though. This seems a small bug or an OS/platform problem to me, I wonder if anyone observed this before, or know anything about it? Many thanks in advance, Tao 3/6/00 -- 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
Re: Lorentz-polarization and monocromator factors in PowderCell 1.0
I am using the program PowderCell 1.0 to simulate X-ray diffraction = patterns of different mixtures. I can not understand german, and = therefore, I do not know if the program takes into account the = Lorentz-polarization factor and the monocromator factor. I need that = information. Could sameboby tell me if these factors are included when = the program simulates the X-ray data. This is not directly related to your query but the version of PowderCell you are using is very out of date and it is best to get the latest beta (2.1? for Windows) via Emails from the author. Sorry - out of web access for today - check http://www.ccp14.ac.uk/mirror/ for the contract addresses. This has both English and German documentation. 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
RIET: Latest XND 1.20 Rietveld by Jean-Francois Berar for Incommensurate Structures and Real Time Powder Diffraction Patterns
(Apologies as XND should have been auto-mirrored on the CCP14 sites around the 17th Jan but it looks like some routers near Grenoble may be taking a disliking to TCP-IP packets originating from the ccp14.ac.uk domain(?)) The latest XND 1.20 Rietveld for UNIX and PC by Jean-Francois Berar is now available with source code from the home site and CCP14 UK mirror. ftp://old-labs.polycnrs-gre.fr/pub/xnd/xnd_1.20.tar.gz http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/xnd/pub/xnd/xnd_1.20.tar.gz Some features include: Source of the program is written in ANSI C language Normal and incommensurate structures Refinement of multiple high temperature diffraction patterns Joint refinement of X-ray and Neutron (const wavelength) powder data No soft limit to the number of phases Can handle parasitic lines (Cu K beta, Tungsten, etc) Pattern Matching/Le Bail extraction Treatment of profile asymmetry Rigid body constraints and penalties on bond lengths. Preferred orientation functions defined in the reciprocal lattice The latest manual is inside the distribution file in HTML format. For PC-DOS/Windows users, if you have trouble getting WinZIP and other programs to extract the files, refer: http://www.ccp14.ac.uk/tutorial/xnd/install_windows.html (WinZIP and other programs need the downloaded filename in the format .tar.gz or .tar.Z to handle things correctly) (CCP14 mirrors in Australia and Canada should be updated in a day or so) 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: Understatement of the year..so far
The number of papers published in crystallography which have incorrect space group or cell choice are quite numerous. Databases should show exactly the same number (5-10% or even more ??). Has anyone applied the Addsym algorithm (reimplementation of the Yvon LePage algorithm) from Platon to the ICSD database in the same way Ton Spek tested out a subset of the Cambridge database? There is a page on the Platon site showing some of the results on the Cambridge database. Many possible misassigned spaceg4roups could be found very automatically. for info on Addsym and Platon, check: http://www.ccp14.ac.uk/tutorial/platon/addsym.htm Includes link to: PLATON/ADDSYM analysis of all 1970 Cc structures in the CSD (apr 1999). 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
RIET: LMGP Suite Software Updates: OrientExpress, Dispano, Poudrix and Celref
People planning synchrotron experiments may be interested in the following Dispano and Poudrix updates. Present users should update due to bug fix in calculation of the data. Plus the new version of DISPANO Anomalous dispersion software now can display 2 elements on the screen. Refer: http://www.ccp14.ac.uk/tutorial/lmgp/dispano.htm = = There are new versions of the following software as part of the LMGP Suite by Jean Laugier and Bernard Bochu. OrientExpress (Laue Crystal Alignment software), Dispano (Anomalous dispersion software), Poudrix (Powder diffraction Pattern Calculation software), and Celref (unit cell refinement software) http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/ Tutorial run-throughs: http://www.ccp14.ac.uk/tutorial/lmgp/ === A slightly modified/edited note from the authors: 1-DISPANO. (Anomalous dispersion software) This new version makes it possible to display 2 elements on the same graph. Warning: The Brennan and Cowan data were given by DABAX with an insufficient number of digits for the energy values. Manuel Sanchez Del Rio (ESRF) sent me a new corrected file. It will be the same for Poudrix. 2-Poudrix updated for the reason above. (Powder diffraction Pattern Calculation software) 3-Celref (unit cell refinement software) No longer unzooms on calculating HKLs allowing it to be friendlier for helping with spacegroup assignment of powder patterns. 4-OrientExpress (Laue Crystal Alignment software) with minor corrections: -The display of the reorientation angles is different.It is now possible to make a simulation of each of the possible settings. -Window simulation: it is now possible to type the rotation angles (x,y,z) to simulate the rotation. -The Help file was slighly modified. -Will now handle JPG files. === 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
RIET: ZEFSA II (GPL'd) Structure Solution of Zeolites Software
The GPL'd (GNU Public Licence Distribution) ZefsaII software is now available on the web (and mirrored on the UK CCP14 website). http://www.mwdeem.chemeng.ucla.edu/zefsaII/ CCP14 UK Mirror: http://www.ccp14.ac.uk/ccp/web-mirrors/zefsa/zefsaII/ ZEFSA II performs real-space structure solution of zeolites from powder diffraction data using Simulated Annealing and Parallel Tempering. M. Falcioni and M. W. Deem. J. Chem. Phys. 110, 1754-1766 (1999), M. W. Deem and J. M. Newsam, J. Am. Chem. Soc. 114, 7189-7198 (1992), M. W. Deem and J. M. Newsam, Nature 342, 260-262 (1989) 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
RIET: list of Fourier Map happy Rietveld software
This is a list of freely available Rietveld packages that have the ability to easily do Fourier Electron Density contour Maps. (BGMN, GSAS, EXPO, Fullprof, LHPM-Rietica, WinMPROF) http://www.ccp14.ac.uk/solution/rietveld_fourier_maps/ If any errors or possible additions, please feel free to Email them in. This includes free-standing programs that can generate and view Fourier Maps such as Platon, WinGX and the new GFOUR program by Javier Gonzalez Platas and Juan Rodriguez-Carvajal. Though GFOUR is made to work with Fullprof, if you give it the right file format it can work with any Rietveld. The same things goes with Platon and WinGX. 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
RIET: GUI Win CRYSTALS 2000 - of possible interest for Riet users/developers
The following release of the GUI WinCrystals 2000 Single Crystal Refinement software suite may be of interest to Rietveld users and developers. (Crystals can be freely downloaded off the internet from the addresses given below) Rietveld analysis is being used more for refinement of organic and organo-metallic phases. Making the style of interface incrporated inside the GUI CRYSTALS especially relevant in that many of these organic structures from powders (as noted previously by Armel) require the use of restraints/constraints to refine in a reasonable manner due to the number of atoms involved. The GUI Win CRYSTALS 2000 Single Crystal Refinement suite has some interesting ways of interacting with the structure while performing the refinement as the structure is always on the screen and options such as restraints, rigid bodies, automatic placement of hydrogen atoms, etc is quite trivial to do. It also has a "guided-refinement" to assist chemists who may be new to crystallography in refining routine structures in a solid way. (The closest equivalent of "guided-refinement" in Rietveld software would be the MAUD for Java by Luca Lutterotti and the commercial fundamental parameters based Rietvelds, BGMN and Topas) GUI WinCrystals 2000 Webpage: http://www.xtl.ox.ac.uk/ http://www.ccp14.ac.uk/ccp/web-mirrors/crystals/ http://ccp14.sims.nrc.ca/ccp/web-mirrors/crystals/ CCP14 Based Tutorial run-through area: http://www.ccp14.ac.uk/tutorial/crystals/ Example Refinement of an Organic Structure With Crystals (including automatic hydrogen placement) http://www.ccp14.ac.uk/tutorial/crystals/organic_refine.html - Rietvelds mentioned: MAUD for Java: http://www.ing.unitn.it/~luttero/ http://www.ccp14.ac.uk/ccp/web-mirrors/lutterotti/~luttero/ BGMN (PC/UNIX): http://www.bgmn.de/ http://www.ccp14.ac.uk/ccp/web-mirrors/bgmn/ Topas Refer Bruker site: http://www.bruker-axs.com - 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
RIET: Update on the LMGP Crystallographic Software Suite
There are new versions of the LMGP (Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble) suite for Windows by Jean Laugier and Bernard Bochu http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/ Including updated tutorial run-throughs at: http://www.ccp14.ac.uk/tutorial/lmgp/ The updated programs are: Celref (unit cell refinement software - also useful for spacegroup assignment from powder data) Equiv (spacegroup software) Indx (spacegroup, HKLs, d-spacings and multiplicities software) Poudrix (Calculated Powder Pattern software including Anomalous dispersion calculation for all X-ray wavelengths) Dispano (Anomalous dispersion calculation software) Wulff (Wull net software) The main changes over the previous versions are: Use of a more modern Delphi compiler, misc bug fixes and minor mods, improvements - Also a note that the following pages do exist on summaries of available related software: Data Conversion for Powder Diffraction http://www.ccp14.ac.uk/solution/powderdataconv/ Search-Match Phase Identification Software http://www.ccp14.ac.uk/solution/search-match.htm Peak Find/Profiling Software for Powder Diffraction http://www.ccp14.ac.uk/solution/peakprofiling/ Indexing Software for Powders http://www.ccp14.ac.uk/solution/indexing/ Unit Cell Refinement of Powder Diffraction Data http://www.ccp14.ac.uk/solution/unitcellrefine/ 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
RIET: Re: [sdpd] Re: Use of CIF as advocated by Lachlan
(keeping the entire text of Robin's Email as it was not Cc'd to the Rietveld list). Robin Shirley ([EMAIL PROTECTED]) writes: Lachlan Cranswick writes [Fri, 5 Nov 1999 17:59:40 + (GMT)]: While the database system Armel has done looks good,, this still leaves the problem of a common file format. If CIF was used, many of the problems/requests described by Andrew would become non-issues. I'm reluctant to take issue with Lachlan, who does such a good job at the CCP14 website, and indeed publishes CRYSFIRE from there. However, I have to say that I'd feel happier about supporting CIF as a common file format if (a) it were considerably simpler to read and (b) the CIF committee were more responsive to practical powder-related issues. Firstly let me say that, in a spirit of general co-operation, several years ago I extended CRYS/CRYSFIRE to support a basic form of CIF as a file-save option (i.e. for output). However I can't support it as an input format due to its excessive complexity. I simply don't have the address space available in CRYS, and most of what's included in CIF would be irrelevant for this purpose. Also, my attitude is partly coloured by the fact that, both at Beijing in 1993 and at Seattle in 1996, I submitted a formal proposal concerning a small set of Powder-CIF extensions which would cover issues connected with indexing (copies emailed on request), as at present these are not touched on. On each occasion I took the precaution of first running them past Brian Toby to confirm that their syntax was well formed. And both times absolutely nothing happened. I didn't even receive the courtesy of an acknowledgement. Brian told me at Seattle that the committee seemed to have lost the 1993 proposals. After resubmitting them, I again got no reply, so I didn't bother trying again at Edinburgh. In the light of this, I'm afraid that as a software author I don't feel encouraged to put myself out to support CIF as a common file format, when the CIF committee rather gives the impression of living in an ivory tower remote from actual users. Robin Shirley School of Human Sciences University of Surrey UK For a sizable database, I don't see an alternative to CIF for being able to transfer Crystallographic structure and data information in a civilised manner (?) (compared to having a dozen or so different formats where things could become a mess quite quickly). If not CIF, then what? (Does NEXUS just handle data - or can it include structure information?) - On the single crystal side, Louis Farrugia's CIF conversion software is very solid; showing good CIF conversion can be done, both in converting "structure" and "reflection" data into WinGX's shelx format. http://www.chem.gla.ac.uk/~louis/software/ http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/ http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/ How much programming effort (hours, days?) would it considered standard to be able to program in a CIF to X converter for say GSAS or Fullprof, or X? Is any source code available that could be used as a template for powder authors? Is there any instance of a powder program being able to import a CIF into the program's native powder format? Lachlan. PS: With respect to Robin's comments on trying to get additions to PowderCIF for Powder Indexing,;what is the present mechanism for getting things implemented into the Powder CIF area? -- 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: [PowBase]
While the database system Armel has done looks good,, this still leaves the problem of a common file format. If CIF was used, many of the problems/requests described by Andrew would become non-issues. CIF Homepage at: http://www.se.iucr.org/iucr-top/cif/ Powder CIF Dictionary http://www.se.iucr.org/iucr-top/cif/pd/ Example Powder CIF Submission (no raw data) ftp://ftp.iucr.org/pub/rietxmpl.cif When/if powder programs are CIF friendly, the viewer used could be up to the user - i.e., viewing in Q space in programs such as Winplotr. http://www-llb.cea.fr/winplotr/winplotr.htm http://www.ccp14.ac.uk/ccp/web-mirrors/plotr/winplotr/winplotr.htm (I should also declare a possible conflict of interest here as according to an Email from Brian Toby of June 1998, I am on the Powder CIF Dictionary Management Group) While CIF can be painful to initially program for(?), based on experiences with small molecule single crystal data transfer, it could solve a lot of problems with data transfer if properly used in the powder community. Initially, it would be nice if authors of the common powder data conversion software packages such as ConvX, Powder v2.0, Winfit, PowderX, etc could be persuaded to be able to include the ability to import and export CIF. Though to be practical, CIF friendliness should be pushed for any current and up to date Powder Program. Lachlan. PS: I should note that the shareware Cryscon for Windows software by Eric Dowty can import and export CIF structure files. (as well as CCDC, Shelx, DBWS, LHPM, ICSD, ORTEP, RIETAN, GSAS and Fullprof) http://www.shapesoftware.com/#anchor_cryscon http://www.ccp14.ac.uk/ccp/web-mirrors/shape/#anchor_cryscon Perhaps we should also return to one of the old chestnuts (quaint English expression that means 'classic argument') from the powder diffraction meeting a while back- should we standardise the data by presenting it in d or q (irrespective of whether the fit was done in 2theta or TOF, etc)?- This can only simplify comparisions of data. Can I make a few suggestions: 1) Give the wavelength(s) in Angstroms, with ratios, so that lab source and neutron people can understand each other (Cu k-alpha and PG(002) both require 'specialised' knowledge). 2) Allow the reader to browse through the formula. 3) If people are to quickly check out the data we either need to have some standardised viewers (or data format), or a ps/pdf/jpeg picture of the pattern. Again d spacing or q might be useful to aid comparisons between wavelengths. -- 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
RIET: Summary: High Q (Q20) Powder Programs for PDF/Local order analysis?
As per the previous post sent out a while ago, there is a summary of available PDF, High Q Powder diffraction Analysis Software at: http://www.ccp14.ac.uk/solution/high_q_pdf/ On a pseudo related area, there is also a page on available Anharmonic Thermal Refinement Software at: http://www.ccp14.ac.uk/solution/anharmonic/ --- As always, corrections, comments, etc appreciated. 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: Bond length and angle ESDs
Is there a program which can take as input the atomic positions and lattice parameters and the associated errors and give as an output an estimation of the bond lengths, angles and associated errors? I think that doing this would give an overestimation of the errors (for example it neglects any correlation in atomic positions) even if such a program exists. This may be a pedantic point, but standard uncertainties (aka esd's) really should be estimated using the covariance matrix. If you estimate uncertainties without using the correlation information in the matrix, your results can be significantly higher or lower (or unchanged) depending from the best estimates, depending on the sign and magnitude of the correlation coefficients. It has been a couple of decades now, but I seem to recall modifying ORFEE for exactly this purpose -- reading atomic parameters and the covariance matrix from a refinement program to get distances and angles with S.U. I suspect Larry Finger's program BONDAN and many others could be adapted as well. Another available program for bond-length/angle calculation with ESDs is: Sadian 91. Reference: W.H. Baur and D. Kassner: Sadian90 prepares input for DLS-76 (and does other things as well. Z. Krist. Suppl. Issue, No. 3, 15 (1991)) ftp://ftp.minerals.csiro.au/pub/xtallography/sadian91/ http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/csirominerals-anon-ftp/pub/xtallography/sadian91/ --- If you can get the data into a Shelx, CIF or Platon SPF format, this gives the option of using Platon. Platon, like Shelx gives the bond-length/angle output in a polyhedral format which can be very easy to interpret. You could do the same with Shelx by giving Shelx a "dummy" HKL file. Though this can be more tedious. This would not generate errors though but could give a quick quality check for following the structure. There is a turorial run-through of interactively/graphically checking bond-lengths angles with Platon at: http://www.ccp14.ac.uk/tutorial/platon/atomenv.htm Another option is to import the file into GUI WinORTEP which can read GSAS, Fullprof, LHPM/Rietica files as well as the usual Single crystal and CIF file formats. http://www.chem.gla.ac.uk/~louis/ortep3/ http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/ortep3/ --- Repeating a comment made before(?), that if people involved with hacking into Rietveld kernels output a few common formats such as Shelx and CIF, this can then transparently link into other structure viewing and checking software (even Fourier map generation and viewing), enhancing the possible quality of analysis with little effort - and freeing up programming time for concentrating on adding functionality to the Rietveld kernel. Lachlan. -- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Daresbury Laboratory, Warrington, WA4 4AD U.K Tel: +44-1925-603703 Fax: +44-1925-603124 E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14 http://www.ccp14.ac.uk
Re: Help in GSAS
I am using the PC version of GSAS . I can look at the refinement using POWPLOT. Is there a way for me get these data as ASCII file (to use in other plotting software)? I wanted to have in 3 column format (angle, Intensity observed and Intensity calculated). Thanks in advance At least two possible options could be(?): from: http://www.ccp14.ac.uk/solution/gsas/ GSAS HIST to IGOR-PRO converter - Jaap Vente ftp://jade.cieamer.conacyt.mx/pub/jaap/gsas2igor/ http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsastoigor/pub/jaap/gsas2igor/ P2XY GSAS Postscript to ASCII column data program - Tadashi C. Ozawa http://www.geocities.com/Paris/Lights/6315/p2xy/ Lachlan. -- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Daresbury Laboratory, Warrington, WA4 4AD U.K Tel: +44-1925-603703 Fax: +44-1925-603124 E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14 http://www.ccp14.ac.uk
RIET: Update versions of CELREF and POUDRIX for Windows
As part of the LMGP Suite for Windows by Jean Laugier and Bernard Bochu, there is are updated versions of CELREF and POUDRIX. Celref has a fix that for refining on cubic materialsm it will no longer diverge when the given a value was too far from the true one. Poudrix can now output simulated patterns in CPI (and a CPD format that describes multiwavelength situations) == As a reminder: Celref is a complete GUI based unit cell refinement program that can import raw data files and peak profile files, calculate lines based on the spacegroup and auto-select/auto-match calculated to observed peaks. Poudrix is a powder diffraction calculation program that also is able to use either "Brenann and Cowan or Sasaki" Anomalous Dispersion data to calculate the contribution of f' and f'' - plus can plot in 2-theta and Q-space. Thus it is very apppropriate for simulating or looking at Synchrotron based experiments. 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
RIET: RESEND: Update versions of CELREF and POUDRIX for Windows
Apologies - too quick of the mark. Weblinks now included: Tutorial run-throughs: http://www.ccp14.ac.uk/tutorial/lmgp/ LMGP Programs for download: http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/ Lachlan. As part of the LMGP Suite for Windows by Jean Laugier and Bernard Bochu, there is are updated versions of CELREF and POUDRIX. Celref has a fix that for refining on cubic materialsm it will no longer diverge when the given a value was too far from the true one. Poudrix can now output simulated patterns in CPI (and a CPD format that describes multiwavelength situations) == As a reminder: Celref is a complete GUI based unit cell refinement program that can import raw data files and peak profile files, calculate lines based on the spacegroup and auto-select/auto-match calculated to observed peaks. Poudrix is a powder diffraction calculation program that also is able to use either "Brenann and Cowan or Sasaki" Anomalous Dispersion data to calculate the contribution of f' and f'' - plus can plot in 2-theta and Q-space. Thus it is very apppropriate for simulating or looking at Synchrotron based experiments. -- 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
RIET: LMGP Crystallography suite for Windows by Jean Laugier and Bernard Bochu - Crystallography and Powder Diffraction Software
The LMGP Crystallography software suite for Windows by Jean Laugier and Bernard Bochu can now be downloaded off the internet and tutorial run throughs can be browsed before download. (Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble http://www.inpg.fr/LMGP/) The software is fully controlled via GUIs (Graphical User Interfaces). The tutorial runthroughs on how the software works can be viewed via: http://www.ccp14.ac.uk/tutorial/lmgp/ And the software suite downloaded as ZIP files from: http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/ The LMGP suite at present consists of the following programs: OrientExpress LAUE software for Windows for orienting crystals. (described in previous post) equiv - GUI Spacegroup software to generate extinctions/systematic absences, equivalent reflections. indx - GIU Spacegroup software to calculate powder diffraction line positions, HKLs and multiplicities. DISPANO - Anomalous Scattering factor display software (used inside Poudrix) but this is free standing software. Via a GUI, using either Brenann and Cowan or Sasaki data, presenting a graphical plot of f' and f'' allowing the user to enter a specific wavelength or Energy and outputting the resulting f' and f''. WULFF - Wulff Map generating Software. Generate a desired Map then output it to a hardcopy printer. The user can specify different sizes for output. Celref - Graphical Powder Diffraction UNITCELL refinement software that can import a variety of raw data formats (CPI, RIET7, Siemens/Bruker, Philips). While Celref does have a peak find facility, it is best to use the ability to import output from various peak profiling programs such as Bruker software, XFIT and Winfit. Two features not normally found in UNITCELL refinement software is the ability to generate lines from a given Cell and SPACEGROUP, plus the ability to AUTOMATICALLY ASSIGN PEAKS to HKLs. All this done at the click of a button and can make it very useful for multiphase systems. A multiphase example tutorial using Celref Unit Cell refinement is at: http://www.ccp14.ac.uk/tutorial/lmgp/celref.htm Zero offset (as either a constant shift or sample excentricy) can be refined as well as wavelength. The ability to output files for spacegroups at the click of a button also allows the possibility of using Celref to assign spacegroups to powder data you have indexed. poudrix - Calculation of Powder diffraction patterns (including the ability to "accurately" use Anomalous Dispersion co-effecients at all wavelengths by either the Brenann and Cowan or Sasaki data; as well as modelling the polarisation of the X-ray beam - thus making it very applicable to Synchrotron (and laboratory) based powder diffraction problems). Poudrix can import, PowderCell, Shelx and LazyPulvarix structure files Poudrix can also import raw diffraction (or previously calculated data) from Philips, Siemens/Bruker, RIET7 and CPI format. It can quickly model parasitic lines (K beta, Tungsten from the Tube) from tube sources, allowing the user to set the level of impurity of the lines. -- 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
RIET: Job Advert: Scientific Programmer/X-ray Scientific Software Development
Posted on behalf of Rupert Pearson ([EMAIL PROTECTED]) SOFTWARE DEVELOPMENT MANAGER Our client is a world leader in the manufacture of x-ray Instrumentation. A complete product line in analytical x-ray systems, including x-ray fluorescence (XRF), powder x-ray diffraction (XRD), single-crystal diffraction (SCD) instruments and related products. Due to continued expansion this company has a requirement for a Software Development Engineer. The Role: - In this 'hands on' role you will take full responsibility for software development tackling highly complex challenges. - Reporting to the MD, you will work as part of a team developing new concepts. The Person: - Ideally with knowledge of x-ray diffraction hardware and software. - Programming in Pascal, C, C++ and FORTRAN - Learning and updating of skills as new equipment and software becomes available. - Knowledge of Windows NT and visual basic as well as being an analytical, talented innovator who can make a valuable contribution to the development of the next generation products. For further details about this position call or e-mail in confidence, Rupert Pearson on 0114 276 3455 or [EMAIL PROTECTED] -- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Daresbury Laboratory, Warrington, WA4 4AD U.K Tel: +44-1925-603703 Fax: +44-1925-603124 E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14 http://www.ccp14.ac.uk
Re: Heat and pressure effects:Software(s)
At 09:02 AM 6/19/99 +, you wrote: Hi, Can some one advise on a software to simulate the effect(s) of heat (temperature application) and that (those) of pressure on a given crystal structure. Do you know of GULP, by Julian Gale? That might be able to do what you want. you can contact him at j.gale at ic.ac.uk The GULP webpage is at http://www.ch.ic.ac.uk/gale/Research/gulp.html if you wish to browse the manuals, functionality and the availability. 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 NEW CCP14 Web Domain (Under heavy construction): http://www.ccp14.ac.uk
RIET: IUCr Glasgow Aug 1999 Software Fayre Update
Given the relatively large desire by potential participants to have Linux as their preferred operating system to run certain packages; and thanks to the generousity of the Conference Organisers in their efforts to get the equipment, the Software Fayre at the August 1999 Glasgow IUCr Congress will have the following computers for people to demonstrate and use software: - 2 to 3 SGI O2s - 5 Compaq PCs running MS Windows 9.x. - 2 Compaq PCs Running Linux Web-page: http://www.ccp14.ac.uk/projects/iucr99-softwarefayre/ As much non-commercial crystallographic software as possible will be installed on the computers for the benefit of developers and users. If you just wish to try out software with colleagues while you are all together, please consider bringing some of your example data - and your own version of the software (just in case) - preferably on writable CD-ROM (or 100 Meg ZIP or floppy disks) If software developers wish to give a more formal presentation rather than the default ad-hoc character of the Fayre, you can either book times. Refer: http://www.ccp14.ac.uk/projects/iucr99-softwarefayre/software.htm Please E-mail if you have any queries. 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 NEW CCP14 Web Domain (Under heavy construction): http://www.ccp14.ac.uk
Re: CMT file
(A warning that unhealthy amounts of self citation follow) For a possible pitfall where the X-ray and Neutrons can be telling you different information - and thus combined X-ray/Neutron refinement can average out some interesting structural information, refer: "Structure analysis of the 6H-Ba(Ti,Fe3+,Fe4+)O3-delta solid solution" Grey, Li, Cranswick, Roth, and Vanderah Journal of Solid State Chemistry, 1998, Vol.135, No.2, pp.312- 321 "Accurate site occupancies for light atoms from powder X-ray data? Oxygen vacancy ordering in 6H-BaFe0.67Ti0.33O3-delta (delta = 0.08 and 0.32)" Grey, Cranswick, and Li Journal of Applied Crystallography, 1998, Vol.31, No.Pt5, pp.692-699 Lachlan. On a somewhat unrelated note, can someone recommend any references which describe simultaneous structure determination by x-ray and neutron diffraction? I have read only vague descriptions of this method, but no actual strategies have been revealed. Thank you in advance for any assistance that you may be able to provide. Best regards, Tammy -Tammy Amos- [EMAIL PROTECTED] http://www.orst.edu/~amost ___ Office:Gilbert Hall 202 Office phone: 737-6750 Department of Chemistry Oregon State University -- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Daresbury Laboratory, Warrington, WA4 4AD U.K Tel: +44-1925-603703 Fax: +44-1925-603124 E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14 NEW CCP14 Web Domain (Under heavy construction): http://www.ccp14.ac.uk
RIET: AXAA99 Workshop - Quant XRD Analysis Talk Notes Now Available on the Web
The Supporting Notes on Quantitative Analysis by Powder X-ray Diffraction (QXRD) by David Hay of CSIRO; presented at AXAA Schools and Conference, Melbourne, Australia, February, 1999 are now available on the web at: http://www.ccp14.ac.uk/poster-talks/david-hay-quant-notes-axaa99/ (in Microsoft Power Point and HTML format) 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 NEW CCP14 Web Domain (Under heavy construction): http://www.ccp14.ac.uk
RIET: Available Powder Diffraction Indexing Software and References Web-page
There is a new page on Available Powder Diffraction Indexing Software and References (back to ~1980) at: http://www.ccp14.ac.uk/solution/indexing/ If there are any corrections, additions, etc for the webpage - please feel free to E-mail me. Lachlan. PS: Does anyone know the availability, web-page or contact E-mail address of the author for the "Poroshok program complex" - software suite(?) for Powder Diffraction/Indexing for PC as stated in: X-ray analysis using IBM-compatible personal computers", V.P. Serykh, Industrial Laboratory, 1998, Vol.64, No.3, pp.158-161 Given the keyword of "full-profile" match the above paper and the above author is also on: "Full-Profile Powder Patterns Indexing", V.P. Serykh, L.F. Verkhorobin, Kristallografiya, 1983, Vol.28, No.6, pp.1199-1200 It would be interesting to have a try on this software. -- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Daresbury Laboratory, Warrington, WA4 4AD U.K Tel: +44-1925-603703 Fax: +44-1925-603124 E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14 NEW CCP14 Web Domain (Under heavy construction): http://www.ccp14.ac.uk
RIET: Ye Computer Fayre at IUCr Glasgow 99 Congress
Ye Computer Fayre at IUCr Glasgow 99 Congress (4th to 10th August 1999) Thanks to hardware arranged and supplied by Compaq (http://www.compaq.com), There will be an informal non-Commercial Software Fayre at the IUCr Glasgow 99 Congress during the entire event (4th to 13th August 1999 except for 10th which is the day of the conference excursion and the centre is closed). The Software Fayre presently has 2 SGIs and 5 non-networked Compaq Windows PCs for general usage. Non-commercial software authors are invited to bring or arrange for their programs to be installed on the computer systems. Software users are invited to bring data and examples that they may like to try out on various systems while interacting with colleagues and software authors. It is also possible for people to book times for computers prior and during the congress if they wish to have a semi-format presentation. The computers will be located in an area on the ground floor of the main Conference Centre and people can bring their own computing hardware for specialist demonstrations. More detailed information (including maps) is available at the Software Fayre homepage at: http://www.ccp14.ac.uk/projects/iucr99-softwarefayre/ This information will be updated over time as things develop - and hopefully a productive mixture of planned and un-planned interaction will occur over the duration of the congress. 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 NEW CCP14 Web Domain (Under heavy construction): http://www.ccp14.ac.uk
Re: Graphics
We have some neutron diffraction data collected and stored in the VAX computer at Argonne, and we want to remotely get access to those data from our Windows-PC or Mac here. However, we were unable to display the diffraction patterns on our computers. Do we need an emulation program for doing this? If yes, what are the possible programs, especially those that could be downloaded from websites? Any suggestions will be apreciated. Do you mean you want to remote login to the VAX or just get the data down to the PC. Not being a VAX type of person the following could be wrong but you may have to convert it into Window or Mac ASCII format? Though FTP should do this for you - and a program such as Winplotr or CMPR should then be able to display a variety of Neutron formats. Refer: CMPR: http://www.ccp14.ac.uk/tutorial/cmpr/index.html Fullprof/Winplotr: http://www.ccp14.ac.uk/tutorial/fullprof/index.html --- Another option is to look at: http://www.ccp14.ac.uk/solution/gsas/dos-vms.htm Though this is converting DOS/UNIX GSAS files to VAX ASCII. Hope this helps. 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 NEW CCP14 Web Domain (Under heavy construction): http://www.ccp14.ac.uk
RIET: Pharmaceutical Powder Diffraction Symposium (PPXRD) - September 1999, USA
Sent on behalf of the ICDD - International Centre for Diffraction Data (http://www.icdd.com) Pharmaceutical Powder Diffraction Symposium (PPXRD) - September 1999, USA The ICDD, with Glaxo Wellcome co-sponsership, is organizing a three-day symposium dedicated to the use of X-ray diffraction for pharmaceutical applications. The Pharmaceutical Powder Diffraction Symposium (PPXRD) will be held at ICDD headquarters in Newtown Square, Pennsylvania, USA on September 27-29, 1999. Sessions will include: I.XRD Applications in Pre-formulation and Formulation II. Non-Ambient XRD Applications in Pharmaceuticals III. Crystallinity and Crystal Form Quantification Including Rietveld Applications IV. Structure Determination, Indexing and Molecular Modeling V.Patents/Regulatory Issues More Information can be obtained on the web at: http://www.icdd.com/ppxrdsymp/ For any queries, E-mail [EMAIL PROTECTED]
RIET: Endeavour Software - Structure Solution from Powder Diffraction Data
Endeavour Software - Structure Solution from Powder Diffraction Data This could be old news to those who keep up to date with Sincris and Crystallography World Wide - Following is information on the "Endeavour" "global optimisation" structure solution from powder diffraction data software. The below web-site also includes the ability to download a free fully funtional beta/evaluation version of the software that works on a variety of UNIX and PC operating systems. This includes not only the structure solution software but also "SFND/RGS" symmetry finder programs. "Endeavour solves crystal structures from powder diffraction data. It constructs a structural model from given composition, unit cell dimensions and diffraction data (given as a peaklist). The calculation is based on a combined global optimization of difference between calculated and experimental diffraction pattern and of the potential energy of the system. Further information may be found on the internet:" http://www.crystalimpact.com/endeavour/ 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 NEW CCP14 Web Domain (Under heavy construction): http://www.ccp14.ac.uk
