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

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October 28, 2019

Version 1.6.2 is made available (download). It contains several new features and bug fixes.

New Features

  • "Reload" button added to the main window (at the bottom toolbar) that reloads the structure from file; useful for structure building
  • compatibility with Quantum ESPRESSO (QE) 6.x, in particular:
    • displaying structures from neb.x input file
    • compatibility with the new ibrav lattice definitions of QE (e.g. negative ibrav and ibrav=91)
    • displaying conventional cell-mode for centered lattices from pw.x output
    • compatible with ATOMIC_POSITIONS (crystal_sg) specs, but it needs pw.x on $PATH
  • compatibility with CRYSTAL17
  • Togl options can be specified in ~/.xcrysden/custom-definitions file (e.g. if xcrysden crashes with "X Error of failed request: ...", try setting set toglOpt(accum) false; but beware that this disables anti-aliasing)
  • new File-->Save Current State menu entry. It saves only a display "state" of the currently displayed structure; this is useful for scripting (see below item)
  • new --print command-line option for batch printing. This is useful within the shell scripts to achieve "automatic" printing. Example:
    xcrysden --xsf file.xsf --script state.xcrysden --print file.png
  • new atomic colors for several atoms; old atomic color can be retrieved with xc_oldatmcol call, which can be either placed in a given xcrysden script that is then loaded with --script option; alternatively it can be placed in ~/.xcrysden/custom-definitions file
Upgrade to new libraries and respective side-effects
  • ported to Tcl/Tk-8.6 (thanks to Julien Lefevre) and Togl-2.0
  • because the API of Togl2.0 changed, the syntax of *.xcrysden scripts changed as well (for the Togl part); old *.xcrysden scripts can be loaded with --os or --oldscript command line option
  • if "Print To File" produces blank images (side-effect of porting to Togl-2.0), add the following to ~/.xcrysden/custom-definitions file:
    set printSetup(dumpWindow) 1
Bug fixes
  • lattice-vector reduction (Wigner-Seitz cell and Brilluouin-zone were incorrect for non-reduced lattice-vectors)
  • correct illumination of isosurfaces even if the DATAGRID box is left-oriented (cube files in Gaussian use left-oriented boxes)
  • Wien2K examples (File-->XCrySDen Examples ...-->WIEN2K Struct Files) did not work if xcrysden was installed to read-only path

October 02, 2015

David Strubbe ported XCrySDen to MacPorts. This implies that XCrySDen can be installed on Mac OS X as:

port install xcrysden +x11.

More information about XCrySDen's MacPorts package is available here.

June 26, 2014

Version 1.5.60, which contains several bug fixes and new features, is available in source and linux-binary form. This version is compatible with Quantum-Espresso 5.x and CRYSTAL14.

March 12, 2012

XCrySDen has been accepted into Debian Sid (aka unstable) distribution. For those who use Debian unstable, xcrysden can be now installed as:

apt-get install xcrysden.

Debian version of XCrySDen consists of two packages: xcrysden and xcrysden-data.

January 19, 2012

Thanks to Hanspeter Niederstrasser XCrySDen has been ported into Fink distribution. This implies that on Mac OS X XCrySDen can be installed as:

fink install xcrysden.

More information about XCrySDen's fink package is available here.

Older News are available here.

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This document was last modified on Tue 29 Oct 2019 12:29:44 PM CET