xcrysden(1)							     XCrySDen							       xcrysden(1)

NAME

       xcrysden - crystalline and molecular structure visualizer

SYNOPSIS

       xcrysden [special-options]
       xcrysden [special-options] format-options file|directory

DESCRIPTION

       XCrySDen  is  a	crystalline and molecular structure visualisation program, which aims at display of isosurfaces and contours, which can be
       superimposed on crystalline structures and interactively rotated and manipulated.

SPECIAL OPTIONS

       -h
       --help
	   Display help message.

       -v
       --version
	   Display program version information.

       -u id
       --use id
	   Load XCrySDen embedded into container window with window-ID=id.

       -r dim
       --reducedim dim
	   Reduce periodic dimension of XSF file to dim. Must be specified before --xsf option, e.g., xcrysden -r 2 --xsf file.

       -c file
       --custom file
	   Load custom-definitions from a specified file (the syntax is that of ~/.xcrysden/custom-definitions).

       -a file
       --attributes file
	   Load attributes from file. The format of the attributes file is the following:

		   ELEMENTCOLOR
		   atomic-number1   red1 blue1 green1
		   atomic-number2   red2 blue2 green2
		   ...
		   ELEMENTRADIUS
		   atomic-number1   radius1
		   atomic-number2   radius2
		   ...

       -l file
       --lights file
	   Load lights parameters from XCrySDen's lights formatted file.

FORMAT OPTIONS

       --xsf file
	   Load structure from XCrySDen's-Structure-File (XSF) formatted file.

       --animxsf file
       --axsf file
	   Load structres from Animated-XCrySDen's-Structure-File (AXSF) formatted file.

       --bxsf file
	   Load bands from BXSF (Band-XSF) file and visualize Fermi Surface.

       --xmol file
       --xyz file
	   Load structure from XYZ formatted file.

       --pdb file
	   Load structure from PDB formatted file.

       --gzmat file
	   Load structure from Gaussian Z-matrix (requires Open-Babel program).

       --gaussian_out file
       --gXX_out file
       --g98_out file
	   Load structure from Gaussian output file. Only single point calculation and optimization run is supported so far. For the  optimization
	   run it is possible to render all the structures that were produced during the run.

       --cube file
       --gXX_cube file
       --g98_cube file
	   Load  structure  from  Gaussian cube file. The cube file should be produced with the Cube=Cards option. Only scalar cube files are sup-
	   ported, that is, Cube=(Cards,Density) or Cube=(Cards,Orbitals) or Cube=(Cards,Potential). Refer to GAUSSIAN manual for the  meaning	of
	   this keywords.

       --crystal_inp file
	   Load structure from CRYSTAL (http://http://www.crystal.unito.it/) input file.

       --crystal_f9 file
	   Load structure from CRYSTAL (http://http://www.crystal.unito.it/) fortran unit 9.

       --wien_struct filehead|file|directory
	   Load structure from WIEN2k (http://www.wien2k.at/) struct-file, where:

	       filehead = name of struct file without .struct extension,
	       file = filename,
	       directory = name of case directory.

       --wien_kpath directory|struct-file
	   Read struct file and render first Brillouin zone with special k-points. K-path can be selected interactively by mouse-clicking the spe-
	   cial k-points.  User must specify EMIN and EMAX energies and total number of k-points along the path. This number is merely an  estima-
	   tion  of  total  number of k-points, since XCrySDen tries to get very uniform sampling of k-points along the path (don't specify WIEN2k
	   maximum allowed number of k-points, since XCrySDen maight generate few points more).

       --wien_renderdensity directory
	   Read struct, output, and rho files and renders crystalline structure and precomputed charge density.

       --wien_density direcory
	   Either 2D or 3D region for charge density calculation is interactively chosen by mouse-clicking. XCrySDen generates in5 file(s), calcu-
	   lates and renders charge density either as isolines/colorplanes (2D) or isosurfaces (3D).

       --wien_fermisurface directory
	   Pop-up a task window for Fermi surface creation.  After several steps the Fermi surface is (hopefully) drawn as 3D isosurface.

       --fhi_inpini file
	   Load structure from FHI98MD inp.ini formated file.

       --fhi_coord file
	   Load structure from FHI98MD coord.out formated file.

       --pwi
       --pw_inp file
	   Load structure from pw.x input file. pw.x is a pseudopotential planewave program of the Quantum-ESPRESSO distribution (http://www.quan-
	   tum-espresso.org/).

       --pwo
       --pw_out file
	   Load  structure  from  pw.x	output	file.  pw.x  is  a  pseudopotential  planewave	program  of  the   Quantum-ESPRESSO   distribution
	   (http://www.quantum-espresso.org/).

       -s script
       --script script
	   Load script from file containing Tcl script.

SEE ALSO

       Fore more information about XCrySDen, see:
       http://www.xcrysden.org/.

       Further documentation is available at:
       http://www.xcrysden.org/Documentation.html.

COPYRIGHT

       Copyright (C) 1996--2012 Anton Kokalj

       This  program  is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by
       the Free Software Foundation; either version 2 of the License, or (at your option) any later version.  You should have received a  copy	of
       the  GNU  General Public License along with this program; if not, write to the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
       Boston, MA 02111-1307, USA.

       This program is distributed in the hope that it will be useful, but WITHOUT ANY	WARRANTY;  without  even  the  implied	warranty  of  MER-
       CHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more details.

XCrySDen							 February 7, 2012						       xcrysden(1)