Provided by: xcrysden_1.6.2-4_amd64 bug

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 structures 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 supported, that is, Cube=(Cards,Density)
           or  Cube=(Cards,Orbitals)  or Cube=(Cards,Potential). Refer to GAUSSIAN manual for the
           meaning of this keywords.

       --orca_out file
           Load structure(s) from Orca output  file.  Only  Geometry  optimization  outputs  were
           tested so far.

       --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 special k-points.  User must specify EMIN
           and  EMAX  energies and total number of k-points along the path. This number is merely
           an estimation 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), calculates 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 formatted file.

       --fhi_coord file
           Load structure from FHI98MD coord.out formatted 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.quantum-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.

       --os script
       --oldscript script
           Load old-formatted script (prior to xcrysden-1.6) from file.

       --print filename
           Print the displayed structure to a file and exit. This  is  useful  within  the  shell
           scripts to achieve "automatic" printing.

           Example: xcrysden --xsf file.xsf --script state.xcrysden --print file.png

           In  this  example  "--xsf  file.xsf"  loads  the  structure  from  XSF file, "--script
           state.xcrysden" setups a desired display (such  a  script  is  typically  created  via
           File-->Save  Current  State  menu  option) and "--print file.png" prints the displayed
           structure to a file and exits xcrysden.

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--2019 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 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
       See the GNU General Public License for more details.