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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 superim‐
       posed  on  crystalline  structures and interactively rotated and manipu‐
       lated.

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  be‐
           fore --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)  for‐
           matted 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 calcula‐
           tion 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 pro‐
           duced 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.

       --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 to‐
           tal number of k-points along the path. This number is merely an  es‐
           timation  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  interac‐
           tively  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 ex‐
           its xcrysden.

