(c) 2017, Thomas Frauenheim, Universität Bremen
All rights reserved

This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
International License. To view a copy of this license, consult the LICENSE file
or visit http://creativecommons.org/licenses/by-sa/4.0/ .

NOTE: The rights holder(s) for this work explicitly require that the attribution
conditions of this license are enforced. Use in part or in whole of this data is
permitted only under the condition that the scientific background of the
Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The
required references are specified in this file and must be included in resulting works.


SVN repository information:
---------------------------
$Id: README 3075 2008-11-11 17:47:38Z niehaus $
$URL: svn+ssh://svn/slako/tags/skful/rare-0-2/README $

This set has been developed for the simulation of rare earth defects in GaN
[PRB07, PHD07]. Tests and results can be found in [PSSC07, JPCA07], while a
proper validation of the set can be found in [PHD07].

Relevant Publications
---------------------

[PRB07]  Phys. Rev. B; 76; pp. 155128 (2007)
[PSSC07] Phys. Stat. Sol. (c); 5; pp. 2358 (2008)
[JPCA07] J. Phys. Chem. A.; 111; 5665 (2007)
[PHD07]  Simone Sanna, Ph.D Thesis, Univesitaet Paderborn (2007).

The set works quite well for the simulation of geometric and electronic
structure of the rare earth point defects in hexagonal GaN. The parameters are
intended to be used in the framework of the LDA+U implementation of DFTB.
The set is intended to be used for solid state simulations and not for
molecules. The reliability in the simulation of surfaces is to be verified.

Required references
-------------------
*-* [PRB07]