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******** VASP TOOLS ************
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witten by 
Jens Kunstmann
TU Dresden, Theoretical Chemistry
01062 Dresden, Germany

e-mail: [email protected]


Description
-----------
The VASP TOOLS allow you to plot plain and projected band structures, 
plain and projected density of states, analyze the atomic structure,
find nearest neighbors, calculate optical selection rules, change the
atomic structure, convert the atomic structure to other formats and 
much more.

VASP TOOLS do not provide black box usage but rather require the user
to be familiar with MATLAB. The data of VASP is usually read from the VASP 
output files and stored in a big array. The user has the ability to pick 
from that array the data she/he is interested in, manipulate it, and finally 
plot it. This is not very user friendly but provides the flexibility 
one needs when working on scientific problems.

When plotting complex data one usually has to set a number of different 
parameters, like filenames, K-point labels, the energy window for plotting, 
etc. These parameters usually change from system to system. Setting these 
parameters by hand in all programs you use becomes very cumbersome the more 
systems you study and is also a major source of errors. Therefore VASP 
TOOLS uses a system database file 'vasp__sysDataBase.m' where the parameters
of all systems are saved and used automatically. The only thing one has to
do is to specify which system of the system database you are studying. This 
is done in 'vasp_Start.m'


Before you start
-----------------
Make sure that the drawers 'vasp_tools' and 'crystal_tools' are in the 
Matlab search path. To add them to the searchpath run in the Command Window
> pathtool


How to use VASP TOOLS?
-----------------------

1. Define an entry for your system in the system database file 
'vasp__sysDataBase.m' (see this file for more explanations).

2. Set the SYS_ID in 'vasp_Start.m' that corresponds to the entry in the 
system database you want to examine and run it.
>> vasp_Start

3. run one of the VASP TOOLS
>> vasp_*****


Files and Filenames
-------------------

All files having filenames starting with 'vasp_' 
(only one underscore character) are main programs that you can run by just 
typing the program name. 
examples: 
>> vasp_Start
>> vasp_PlotDOS
>> vasp_PlotPlainBands
etc.

All files start with 'vasp__', (two underscore characters) are functions 
that are called by the main programs. They are, if you want, internal 
functions not to be run by the end user.
examples:
  vasp__readEIGENVAL
  vasp__getEFermi
etc.