December 05, 2008
After far too long a period of time a new version of
XCrySDen is about to be
ready. It will have several new features, and many bug fixes.
(Download 1.6 pre-release)
- Compatibility with Quantum-Espresso 4.x,
WIEN2k_08, and CRYSTAL06.
- several movie encoders are supported, in particular:
- for Animated-GIF: convert (from ImageMagick), gifsicle, and
whirlgif (convert is used by default).
- for AVI/MPEG: mencoder (from mplayer) and ppmtompeg (mencoder
is used by default).
- improved measurement procedure: the selection of atoms is more
precise (i.e. easier) and the coordinates of mouse-click selected
atoms can be displayed in Angstrom, Bohr, crystal-primitive,
crystal-conventional, and alat units. Measured distances are
reported also in bohr units, and the printout format of measured
distances and angles is configurable
- Movie-Maker: xcrysden allows for real-time capture of display.
Three modes are supported: "real-time capture", "every redisplay",
- adding mouse-wheel support for display-zooming (I finally got a
mouse with a wheel).
- simplified installation procedure; XCRYSDEN_TOPDIR and
XCRYSDEN_SCRATCH environmental variables are not required anymore,
but are optional. If not set, the former is obtained from the
"process" and the latter is set to /tmp
- no more external package specifications in
~/.xcrysden/custom-definitions, due to automatic package finding
mechanism. The only exception is the CRYSTAL package
(http://www.crystal.unito.it/), which still needs to be explicitly
- ~/.xcrysden/Xcrysden_resources is used instead of
~/.xcrysden/Xcrysden_defaults. This is due to a new font handling
mechanism in the Tcl/Tk 8.5, which makes the fonts as specified by
old ~/.xcrysden/Xcrysden_defaults to look pretty ugly.
- many bug fixes
June 16, 2005
XCrySDen mailing list
is established. It is an open mailing list where XCrySDen related issues can be
discussed among users. You can subscribe here.
The mailing list is hosted by Democritos.
Bug in the XSF file-format reading routine (only for
June 07, 2005
A severe bug in the XSF file-format reading routines has been
reported and fixed by M.J. Rutter. The bug was due to recent
changes in these routines (hence exists only in version 1.4). One
among possible side-effects of this bug was that the Data-Grid
section of the file was ignored, therefore the Tools-->Data
Grid menu entry was disabled.
The problem is fixed in version 1.4.1 (download).
XCrySDen version 1.4
is available for download
May 31, 2005
The version 1.4 is released. XCrySDen has been ported to MAC
OSX (thanks to Mike Ford) and Windows. The former needs
X11, while the latter the CYGWIN environment.
- multi-band display of Fermi surfaces in one widget (read more)
- visualization of vector-fields with arrows (read more)
- added support for PWscf
v2.1 and later (read more)
- added support for CRYSTAL03
- more configurable options for the display of force arrows
(color, thickness, aspect) (read
- the color of the "Coordinate system" is configurable (read more)
- automatic labeling of k-points for k-path selection (thanks to
Peter Blaha) (read more)
- Stereo display mode (thanks to Gerardo Ballabio)
- Anaglyph display mode, i.e. fake stereo, requires red-blue
glasses (thanks to Eric Verfaillie)
- improved EPS printing (also PDF printing) thanks to new
gl2ps-1.2.4. The vectorial EPS printing of Lighting-On display mode
is finally good enough.
- comments added to the XSF format; comment-lines start with the
"#" (read more)
- dummy "X" (atomic number 0) atoms do not have bonds
- updated Documentation
- a few Bug fixes in visualization of Fermi surfaces (thanks to
Pablo de la Mora)
- in some cases the coordinates from the PWscf input file were
- bug fix in the variable-cell XSF parser
- printing the Fermi surfaces in vectorial EPS did not work
- and more ...
Jens Kunstmann has written an XSF-converting tool xsfConvert.
Currently it can convert the data from the TB-LMTO-ASA
and VASP programs to the XSF
Beta-1.0 released under GNU General public license
March 01, 2004
The version Beta-1.0 is out. This is a pre-release of version
The license of XCrySDen software has changed.
XCrySDen is now
distributed under the terms of the GNU General public
license (apply to version Beta-1.0 and later).
- Visualization of H-bonds; read more ...
- Update of the PWscf IO filters (compatible with PWscf
- Simple bond editing: the covalent-radius item (
Radius menu ) has been split into covalent- and
display-radius items. By changing the covalent radii of given
atomic types the display of bonds can be altered; read more ...
- Improved Save Current State and Structure
- XCrySDen can be
embedded in an another aplication's window by using --use
option, i.e., xcrysden --use window-id.
- Reduce -r option added: it reduces the dimensionality
of the structure (works for XSF file only): xcrysden -r 2 --xsf
file.xsf will display the structure from file.xsf as slab
(dim=2) even if it was specified as crystal (dim=3) in
- Visualization of Fermi surfaces a bit improved
Several bugs were fixes and, unfortunately, I don't have a record
of all of them. Here are some of them:
- visualization of zero force fixed
- fixing "zooming" bug: sometimes the structure has disappeared
when zoomed too much
- fixing bug for transformation of selected k-points to WIEN2k
format (fixed by Florent Boucher). BEWARE: it seems that
transformation to format suitable for WIEN2k remains buggy. Use at
your own risk, and please, check carefully every time the resultant
klist file: XCrySDen
prints some useful supporting information during the transformation
to WIEN2k format.
May 19, 2003
The 0.9.3 version is out. This is a minor release, mainly bug
fixes. This version is available only in source form and as
precompiled package for Linux-i386.
address changed to www.xcrysden.org
May 14, 2003
XCrySDen's new domain
name -- www.xcrysden.org --
become active. The domain name was registered on 8 May 2003.
Requests to the old address -- http://www-k3.ijs.si/kokalj/xc/
-- will be redirected to www.xcrysden.org.
XCrySDen WEB page
April 23, 2003
The Gallery section, composed of Screeshots and Picture Gallery pages, has been added to
XCrySDen WEB pages. The
Version History page has also been
established, which will hold the reports about the bug fixes and
history of version releases with the description of incoming
April 18, 2003
After long time new XCrySDen version is released. The
version 0.9 represents a significant improvement over the 0.3
version. Many new features have been added, and large numbers of
BUGS have been resolved.
- Visualization of Fermi surfaces
- Animations: it is possible to display several snapshots
of crystalline- or molecular-structures as animation (useful for
seeing the evolving structure in molecular-dynamics or geometrical
optimization calculations). It is possible to make an animated
GIF or MPEG movies !!!
- Scripting support: by writing a script several XCRYSDEN
jobs can be performed automatically
- Visualization of forces: forces can be displayed as
- Molecular surfaces
- Atom labels editing: the text of the atom labels can be
edited. Label-font and label-color can be customized.
- Anti-aliasing: enhances the graphics quality. Very
useful for printing, and makes much superior print-out.
- Depth-cuing: makes more distance object appear "darker"
(or more foggy). This effect produces more realistic appearance of
- Perspective projection
- Different color schemes: the crystalline (molecular)
structure can be colored according to some structure-attribute in
order to emphasize a particular structural aspect.
- Scale (i.e. thermometer) for contour plots
- Unicolor bonds: all bonds can be set to a particular
- Fullscreen mode
- Visualization of crystal structures from PWSCF input/output
- Visualization of molecular structures from GAUSSIAN
- Visualization of molecular orbitals from GAUSSIAN cube
- Enhanced printing: now it is possible to print to file
in PNG/JPG/GIF/PPM/... formats
- Customization of OpenGL lighting properties: number of
lights, and their properties can be set interactively.
- Customization of OpenGL material and other properties:
various OpenGL display parameters can be set interactively in order
to enhance the quality of graphics
- Enhanced quality of isosurfaces
- Enhanced molecular display
- Support for customizing display parameters
- Support for adding new import filters
- and more ...
Very many ..., and I don't have a record of all of them.
Note for WIEN users: the version 0.3 has a BUG in k-path
generator for several lattice types. The BUG was resolved by
Florent Boucher, who also improved the k-path generator. Therefore
those WIEN users that still use the old 0.3 version should really
update to the new version.
XCrySDen has new WEB
April 18, 2003
The WEB page of XCrySDen has been completely
rewritten. Also the documentation has been finally written
(although it is not yet fully competed), and can now be find
registration on the WEB
April 18, 2003
Now you can become registered XCrySDen user by simply typing a few
basic informations in the electronic registration form, which is
accessible on the WEB.
The old and cumbersome registration method, where you had to
fill and sign the form on the paper sheet and submit it via
post-mail, is obsolete now.