/xsfconvert

'xsfconvert' is a modular code that allows to convert the output of different ab initio codes (VASP, TB-LMTO-ASA) into the xsf-format. This is the file format of the program 'XCrysDen', a powerful and easy to use visualization tool. This allows for an easy-to-handle and fast visualization of crystal structures and densities.

Primary LanguageCGNU General Public License v2.0GPL-2.0

xsfconvert:
-----------

'xsfconvert' is a modular code that allows to convert the output of
different ab initio codes into the xsf-format. This is the file format
of the program 'XCrysDen', a powerful and easy to use visualization
tool. This allows for an easy-to-handle and fast visualization of
crystal structures and densities. 

At present it contains two programs:

1 - lm2xsf:
----------

'lm2xsf' is a command line tool that converts crystal structures, charge
densities and the electron localization function (ELF) generated by the 
'TB-LMTO-ASA' code to a format that can be read by the program
'XCrysDen'.

In detail it reads the 'CTRL' file and, if present, also the 'RHO' and
'ELF' files, converts the lengths and densities to Angstrom units, and
writes it to a single xsf-file, the 'XCrysDen' file format. Finally the
output file is compressed using 'gzip'.  

It can automatically remove the empty spheres and, if necessary, helps
you to generate a conventional unit cell.

For further details read 'README_lmto'.


2 - v2xsf:
----------

'v2xsf' is a command line tool that converts structural output data
generated by the 'VASP' code (crystal structure, charge density,
electron localization function (ELF) and local potential) to a format
that can be read by the program 'XCrysDen'.

In detail it is able to read POSCAR, CONTCAR, CHGCAR, CHG and LOCPOT
files and converts the information given to a xsf-file, the 'XCrysDen'
file format. The output file is compressed using 'gzip'.  

For further details read 'README_vasp'.


Author:
-------

Jens Kunstmann (jens_kunstmann@web.de)
appreciates comments and bug reports.


Copyright:
----------

Copyright (C) 2005 Jens Kunstmann

'xsfconvert' 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.

'xsfconvert' 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.


Installation:
-------------

The package is written in ANSI-C and should compile on any machine.
To compile ALL programs in a linux shell change to the xsfconvert 
directory and type:

 > mkdir bin
 > cd source
 > make all

If this doesn't work change the compiler options in the makefile or 
contact the author.
After compilation all executables can be found in the 'bin' directory.
Now copy them somewhere in your PATH. 


References:
-----------

TB-LMTO-ASA:	http://www.fkf.mpg.de/andersen/
VASP:		http://cms.mpi.univie.ac.at/vasp/
XCrysDen:	http://www.xcrysden.org/