xcrysden - crystalline and molecular structure visualizer

       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.

XCrySDen                                         August 7, 2019                                      xcrysden(1)

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.

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

       --animxsffile--axsffile
           Load structures from Animated-XCrySDen's-Structure-File (AXSF) formatted file.

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

       --xmolfile--xyzfile
           Load structure from XYZ formatted file.

       --pdbfile
           Load structure from PDB formatted file.

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

       --gaussian_outfile--gxx_outfile--g98_outfile
           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.

       --cubefile--gXX_cubefile--g98_cubefile
           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_outfile
           Load structure(s) from Orca output file. Only Geometry optimization outputs were tested so far.

       --crystal_inpfile
           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_structfilehead|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_kpathdirectory|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_renderdensitydirectory
           Read struct, output, and rho files and renders crystalline structure and precomputed charge density.

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

       --fhi_inpinifile
           Load structure from FHI98MD inp.ini formatted file.

       --fhi_coordfile
           Load structure from FHI98MD coord.out formatted file.

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

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

       -sscript--scriptscript
           Load script from file containing Tcl script.

       --osscript--oldscriptscript
           Load old-formatted script (prior to xcrysden-1.6) from file.

       --printfilename
           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.

       xcrysden - crystalline and molecular structure visualizer

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

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

-h--help
           Display help message.

       -v--version
           Display program version information.

       -uid--useid
           Load XCrySDen embedded into container window with window-ID=id.

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

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

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

                   ELEMENTCOLORatomic-number1red1blue1green1atomic-number2red2blue2green2
                   ...
                   ELEMENTRADIUSatomic-number1radius1atomic-number2radius2
                   ...

       -lfile--lightsfile
           Load lights parameters from XCrySDen's lights formatted file.

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