Last Modified 26 March 2002
SCTB: A Charge Self-Consistent Tight-Binding Total Energy
Evaluation Code
sctb is a code that evaluates the total energy, atomic forces, and virial, as well as the electronic structure of a collection of atoms. The configuration can be a cluster, or, using periodic boundary conditions, a crystal or an amorphous system. It uses parameter files almost identical to those used by the static and TBMD codes. A database of parameters sets is available at Tight-Binding Parameters. A serial version and a k-point parallel version are currently available.
sctb is not designed to do molecular dynamics. For tight-binding molecular dynamics of metals, see the TBMD Home Page.
sctb was developed as part of the DoD-Parallel Tight-Binding Molecular Dynamics program of the Common HPC Software Support Initiative (CHSSI), under the Computational Chemistry and Materials Science (CCM) Computational Technology Area (CTA).
Version 0.8 is the first released version of the code containing charge self-consistency.
This manual, the source code for sctb, shell scripts, Perl scripts and gnuplot scripts used in the examples section, the Center for Computational Materials Science (CCMS)-developed programs listed in the Appendix, and any other programs developed by the CSTB and referred to in this manual are covered by the following disclaimer:
This software and any accompanying documentation are released "as is." The U.S. Government makes no warranty of any kind, expressed or implied, concerning this software and any accompanying documentation, including without limitation, any warranties of merchantability or fitness for a particular purpose. In no event will the U.S. Government be liable for any damages, including any lost profits, lost savings, or other incidental or consequential damages arising out of the use, or inability of use, of this software or any accompanying documentation, even if informed in advance of the possibility of such damages.