next up previous contents
Next: VIBINP Up: Output Files Previous: XMOL.DAT   Contents

SUMMARY

The SUMMARY file list the results of calculations of the trace of the Hamiltonian5.1 (TRACE), the total energy (ETOT), the kinetic and non-local energy (EKIN+ENONLOC) and the total number of charges (CHARGE). The numbers in the CHARGE column should be be very close to the actual number of electrons present. The total energy ETOT should continually decrease, as cluster attempts to minimise the total energy.

Kevin Brake 2004-03-23