Last Modified 17 January 2002
The sctb output is all printed to standard output.
Standard Output
The output of the different programs is not very standardized. All
programs print out some information from the parameter I/O
routines that begin each line with NRL_TB:.
iter 1 residual norm 0.4993821 13.1558588 0.0000000
iter 2 residual norm 0.3021357 -13.9509148 -27.2376965
.
.
These describe the self-consistency iteration
convergence, including the iteration number,
the residual norm, the total
energy, and the electrostatic energy.
eval_energy.*,
eval_forces.*
eval_virial.*)
outputs a line for each configuration with
Energy = E
where E is the total energy of the system in eV.
eval_forces.* prints out the forces
for each configuration with
each line prefixed by +F+, in the format
N_ATOMS
a_1_x a_1_y a_1_z
a_2_x a_2_y a_2_z
a_3_x a_3_y a_3_z
p_1_x p_1_y p_1_z f_1_x f_1_y f_1_z atomic_num_1
p_2_x p_2_y p_2_z f_2_x f_2_y f_2_z atomic_num_2
.
.
.
p_(N_ATOMS)_x p_(N_ATOMS)_y p_(N_ATOMS)_z f_(N_ATOMS)_x f_(N_ATOMS)_y f_(N_ATOMS)_z atomic_num_(N_ATOMS)
eval_virial.* prints out the virial in eV
for each configuration in a line
Virial = V_xx V_xy V_xz V_yx V_yy V_yz V_zx V_zy V_zz