Last updated -- 26 March 2002

The "SCTB" Tight-Binding Program: Example II

This page shows how to obtain files necessary to run the sctb Tight-Binding total energy/band structure evaluation programs. These instructions are very brief compared to Example I, since the process is very similar for the gamma-point-only vacancy calculation.

1. Follow the directions in the first example to get the parameter file, the self-consistency parameter file , and the tb.data file. The executable in this case should be eval_forces.nrl_tb.${SYSTEM_TYPE} There is no need to get the positions or k-point mesh files. The first is, of course, different for the current example, a vacancy, rather than the surface. The second is unneeded for a gamma point only calculation.
2. The only additional file we need the file specifying the atomic positions.

   ---

3. Your working directory should now look something like this:

   $ls -l
   -rwxr-xr-x    1 bernstei cmr80     3506015 Jan 16 13:35 eval_virial.nrl_tb.ibm_smp_lapack
   -r--r--r--    1 bernstei cmr80         807 Jan 16 13:14 positions.vacancy
   -r--r--r--    1 bernstei cmr80          15 Jan 16 13:24 tb.data
   -r--r--r--    1 bernstei cmr80        7347 Jan 16 13:36 tightbind.parms.NRL_TB
   -r--r--r--    1 bernstei cmr80           9 Jan 16 13:12 tightbind.parms.self_cons
   	

   ---

4. To run the program, use the command

   (echo 1; cat positions.vacancy) | ./eval_forces.nrl_tb_k_sum.* > output
   

Look at other examples.

Get other parameters from the Tight-binding periodic table.

Return to the sctb Reference Manual.