/usr/share/xcrysden/usage is in xcrysden-data 1.5.60-1.
This file is owned by root:root, with mode 0o644.
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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
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) 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.
--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 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 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.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.
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