Subject: Re: XRD patern simulation software
From: Werner Fischer
Date: Sun, 24 Nov 1996 16:41:22 -0800
Richard Rateick, Jr. wrote:
>
> Is there a PC based software package available that will calculate a
> powder diffraction patern given the space group, lattice parameters and
> atomic arangement (basis group)?
>
> -------------------------------------------------------------------------> Richard G. Rateick, Jr., P.E. |The information given here is for
> Materials and Metallurgical Engineer |reference only, and must not be
> rateick@michiana.org |considered a professional opinon.
Try the program POWDER CELL for IBM PC under MS-DOS. You can get it via
anonymous ftp to host ftp.zam.kfa-juelich.de, path
/iwe/xtallography/powdcell, program pc18c.zip. You have to umcopress it
using pkunzip.
It a pretty good program for teaching as well as for scientific purposes.
The authors (Krause & Nolze, BAM Berlin) are transferring the program now
to the MS Windows platform.
--
*************************************************************
Dr. Werner Fischer
Research Centre Juelich GmbH
Institute of Materials for Energy Systems
P.O. Box 19 13
D - 52425 J U E L I C H
F.R.G.
Phone: +49-2461-61-5052
Fax: +49-2461-61-8178 and ...-3699
Internet: w.fischer@kfa-juelich.de
Multimediabox: +49-2561-91371-6549
Please notice :
The opinion expressed in this mail or posting does
not necessarily reflect the views and policies of
the Research Centre Juelich GmbH or of the Institute
of Materials for Energy Systems.
**************************************************************
Subject: DISCUS 3.0 release
From: Thomas Proffen
Date: Mon, 25 Nov 1996 12:42:59 +1100
Hi !
We are proud to announce, that version 3.0 of the program DISCUS
has been released today. The major changes and new features are
listed at the end of this email.
The new DISCUS WWW pages and the new distribution can be found at
the following two locations:
http://rschp2.anu.edu.au:8080/proffen/discus/discus.html
http://www.kri.physik.uni-muenchen.de/geo/crystal/discus/discus.html
DISCUS is a program for defect structure simulation and diffuse
scattering. A basic description can be found on the WWW pages above.
Here is a list of the new features and major updates of version 3.0:
- The package contains the new program KUPLOT, a plot program
using the same command language specially designed to display
DISCUS results. But it can also be used for all other 'plotting
jobs'. It supports X11 and TEK4014 screens and can produce
POSTSCRIPT and HPGL output.
- New DISCUS sublevel 'stack' for simmulation of stacking faults.
- New DISCUS sublevel 'symm' for symmetry related crystallograhic
calculations.
- Completely rewritten Fourier routine which is ~5 times faster
than the one in 2.02. Additionally it allows to subtract the
average structure factor and the usage of lots, i.e. intensity
is calculated as average of intensity of many small crystal
volumes.
- RMC part allows to define complex RMC moves in external subroutine
- Improved structure plotting sublevel
- Basic command line editing now available including command
recall via. arrow keys :-)
- New manual, online help also as HTML files and a set of tutorial
macros for easy learning of the program usage and features.
- Lots of small changes and bug fixes, see CHANGES.LOG in the
program directories for a detailed list.
So don't wait, download it right now. If you have any problems
or come across a bug, please send us an email.
Regards
Thomas Proffen
Reinhard Neder
--
,-_|\ Dr. Thomas Proffen
/ \ Research School of Chemistry
\_,-._/ Australian National University
v Canberra, ACT 0200, Australia
Phone: +61 6 249 3579
Fax : +61 6 249 0750
Email: proffen@rsc.anu.edu.au
WWW : http://rschp2.anu.edu.au:8080/proffen/welcome.html
and
Dr. Reinhard Neder Institut fuer Kristallographie, LMU
Phone: (+49 89)2394 4314 Theresienstr. 41
Fax: (+49 89)2394 4334 D-80333 Muenchen, Germany
Email: neder@yoda.kri.physik.uni-muenchen.de
www : http://www.kri.physik.uni-muenchen.de/geo/crystal/crystal.html
