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

DESCRIPTION
       XCrySDen  is  a  crystalline and molecular structure visualisation pro‐
       gram, 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 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 pro‐
           gram).

       --gaussian_out file
       --gxx_out file
       --g98_out file
           Load structure from Gaussian output file. Only single point  calcu‐
           lation  and optimization run is supported so far. For the optimiza‐
           tion run it is possible to render all the structures that were pro‐
           duced 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 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  struc‐
           ture 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/color‐
           planes (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.

