> I wonder which could be a program substituting WINFIT, or almost with the
> following features; I am going to use for teaching purposes. Unfortunately I
> have problems running WINFIT under XP, mainly when zooming (display wrong
> 2theta values, changing every time with zooming).
> The fe
The first edition of the IUCr Teaching Commission newsletter is
available on-line as an Adobe Acrobat PDF file via:
http://www.iucr.org/iucr-top/comm/cteach/newsletters/june2006/
The theme of this edition is the "Teaching Crystallographic
Fundamentals"
The table of
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
experie
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 COMPUTIN
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 monochromato
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 ti
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 o
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
Cry
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 follow
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
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.e
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 i
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).
Softwa
> 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
> 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 an
Robin Shirley (1941 to 2005)
I hope the following is not considered to inappropriate for these
mailing lists. I have just been contacted by Robin Shirley's brother
Peter, who is administering his estate, about Robin's recent death.
On my request, Peter E-mailed m
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
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 h
> 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://
Trois-Rivieres, Quebec Workshop on Powder Diffraction and Rietveld Analysis
Pavillon Ringuet, Universite du Quebec a Trois-Rivieres, Quebec, Canada
(~90 minute drive from Montreal and Quebec City)
Thursday 12th May to Friday 13th May 2005
WWW: h
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 Inte
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 Crystallogra
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 re
The latest IUCr Computing Commission newsletteris viewable via:
http://www.iucr.org/iucr-top/comm/ccom/newsletters/2005jan/
Besides having articles of general interest, this edition has
the theme:
"At Right Angles to Conventional Crystallographic reality:
incommensurate structures, quasi
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
f
The SCHAKAL structure plotting software (PC and UNIX) by Egbert
Keller has been transferred into the public domain and is now freely
available via the web:
http://www.krist.uni-freiburg.de/ki/Mitarbeiter/Keller/schakal.html
SCHAKAL functionality is listed at:
http://www.krist.uni-freiburg.
While the following is mainly optimised for single crystal
structure solution and refinement - it can still be useful
for powder diffraction as well.
There is an update of ORTEP-3 for Windows and the WinGX suite by
Louis Farrugia
http://www.ch
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 200
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,
> 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 t
The IUCr Computing Commission's Siena 2005 Crystallographic Computing School
is now accepting preliminary registrations.
http://www.iucr.org/iucr-top/comm/ccom/siena2005/registration.html
Finalised Registration costs are:
550 Euro for full accomodation including meals (single room)
500
> Thank you very much for the answer.
>
> Is anyone aware of papers or published results which use Rigid-body
> constraints of GSAS to refine the structures of perovskites (or any 3D
> network structures)?
Self Citation alert follows:
As per Brian Toby's advice on using strong restraints inst
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
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.ccp1
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
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 diff
> 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. Commu
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
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 Exce
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
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/
(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 gla
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 w
Beamline jobs at the Australian Synchrotron Project
http://www.synchrotron.vic.gov.au/content.asp?Document_ID=1866
>Australian Synchrotron Project
>
>Beamline Scientists (4 positions available)
>-Powder Diffraction Beamline
>-EXAFS Beamline
>-Soft X-Ray Beamline
>-Protein Crystal
The CompComm logo competition finished on the 2nd of July and the
winners were Paul and Kathy Sehnke. Their designs are now on the IUCr
CompComm and Siena 2005 Computing School webpages.
http://www.iucr.org/iucr-top/comm/ccom/logo_winner.html
Compcomm webpage:
http://www.iucr.org/iucr-top/com
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.
--
Posted on behalf of Professor Bill Hunter ([EMAIL PROTECTED])
"Researchers with experience in chemical crystallography would be very
welcome to apply. These positions offer an excellent opportunity to
broaden experience into macromolecular structure determination and
analysis."
--
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
> 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 regar
The GUI Powder Instedit function in EXPGUI easily allows you
to create a new instrument parameter file. It might be
better creating a new file from scratch.
http://www.ncnr.nist.gov/programs/crystallography/software/expgui/expgui.html#INSTEDIT
Lachlan.
--
---
Lachlan M. D.
> 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.
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-m
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:/
One day Size/Strain and Quantitative Phase Analysis Software Workshop
With EPDIC 9: all day Thursday, 2nd September 2004, Prague, Czech Republic
(Faculty of Civil Engineering, Czech Technical University, Prague)
Costs are part of the EPDIC 9 registration
Size/St
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)
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
[hope this is not a resend - Email software went beserk with
previous effort]
>"What happens in the future?" When Bob Von Dreele and Brian Toby, to
>name two, join Al Larson in retirement, (and Al finally stops working)
>what happens then?
A number of single crystal members on the IUCr Commissi
Due to a webserver at the University of Geneva, Switzerland now being
defunct, the following pages have been moved to the following addresses:
Rietveld Mailing list webpage:
http://lachlan.bluehaze.com.au/stxnews/riet/
-
Free Crystallographic Nexus CD-ROM (virtual internet on CD-
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?
> Doing Rietveld refinement with GSAS, I get close to zero calculated
> intensity in the 110 peak. The rest of the pattern fits nicely. I have
> tried to set POLA to diffent values between 0 and 1 (usually I lock it at
> 0.98), and I have also tried the three possible settings of IPOL. None of
>
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
> >Refining on Crystallite size and strain in XFIT as part of
> >fundamental parameters fitting is important.
>
> No preliminary results to show from XFIT applied to the
> Size/Strain Round Robin CeO2 sample ?
Unfortunately, XFIT for Win95 (while freely available) is no
longer maintained - an
> 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
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
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
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 visibl
As implied from the previous Email, there is a Scott Belmonte GSAS friendly
utility called "coue" (GPL'd).
This converts Crystals LIST 16 bond restraint files to GSAS macro format
and Bruker Topas Rietveld format. It is made available with Source code,
Windows executable and is released under
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/res
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://w
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 tha
> > > 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
>
(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:
>
> 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 t
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-mirro
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 capilla
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
format
> 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 procedur
> > Where can I find a comprehensive list of the crystallographic software
> > (powder and monocrystal) available in the Linux platform?
>
> I'd advise to begin with the CCP14 home page. It is not Linux-specific,
> but there are *lots* of links and local mirrors.
> -> http://www.ccp1
> >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 ma
> >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 diffractomet
> 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 Lin
There are some new pages on the CCP14 site on compiling/install
the Wine Windows Emulator for Linux.
In theory, this allows you to run Windows programs on Linux
as though they were a native Linux binary - though with
greater or lesser degrees of success depending on the
software. Keep in mind
(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/
-
> 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 t
>
>
> >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 answe
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 ce
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; s
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 pa
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 error
Query posted on the Rietveld list:
> I have a version of the program CHEKCELL from
> 19.04.2000, but we some problems, in my copy
> this program run have a problem.
> The message is :
> runtime error 255 at 2FF2
I have been testing out the latest pre-release version of
Chekcell - mainly to
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
There is a new version of CHEKCELL for Windows Powder Indexing
Helper Software available on the web. This is part of the LMGP
Suite by Jean Laugier and Bernard Bochu. Chekcell takes the
summary output from the CRYSFIRE Powder Indexing Suite by Robin
Shirley (which links into Ito, Dicvol, Treor
Hopefully not too out of topic:
As mentioned on previous posts, WinGX/GUI WinORTEP can
import a variety of Rietveld formats - and has some very
useful crystallographic utilities including Platon, Structure
viewing and manipulation, photo-realistic structure
rendoring, Fourier Map generation and
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 fo
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 wo
(for people handling organics and organometallics, the following
may be of interest)
Tutorials are viewable on using the new Platon features
for it acting as an interface for Quest/Cambridge
Organic/Organometallic structure searches.
(Platon is available directly off the internet for
UNIX, VMS
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 - sea
CHEKCELL: Graphically determining most likely cells and spacegroups
from powder diffraction data.
(Note: Chekcell should still be considered a beta test version that
is still under development. Please contact the authors at
[EMAIL PROTECTED] if you have any problems or feature requests.
Also pl
> I have a related question about the so-called Kalpha3.
> Trying to take account of it, I only obtain some slight increase
> in the Rp and Rwp, though the fit seems to have improved,
> at first glance.
>
> Has someone a powder pattern available which shows clearly
> Kalpha3, and which he was ab
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 an
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