XCrySDen --
(X-Window) CRYstalline Structures and DENsities

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  Democritos scientific codes

 
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Old News

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)

New Features

  • 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", and "manual".

  • 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 defined.

  • ~/.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

XCrySDen mailing list established

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 v-1.4)

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.

New Features

  • 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 more)
  • 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 anymore
  • updated Documentation

Bug fixes

  • 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 wrongly extracted
  • 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 format.

XCrySDen version 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 1.0.

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).

New Features

  • Visualization of H-bonds; read more ...
  • Update of the PWscf IO filters (compatible with PWscf v.2.0)
  • Simple bond editing: the covalent-radius item ( Modify-->Atomic 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 mechanism.
  • 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 file.xsf
  • Visualization of Fermi surfaces a bit improved

Bug fixes

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.

XCrySDen version 0.9.3 released

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.

XCrySDen's WEB 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 slightly updated

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 features.

XCrySDen 0.9 released

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.

New Features

  • 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 arrows.
  • 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 the scene.
  • 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 color
  • Fullscreen mode
  • Visualization of crystal structures from PWSCF input/output files
  • Visualization of molecular structures from GAUSSIAN input/output files
  • Visualization of molecular orbitals from GAUSSIAN cube files
  • 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 ...

Bug fixes

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 page

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 here.

XCrySDen 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.


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This document was last modified on Wed Oct 7 16:08:42 CEST 2015