Dear All,
I am minimizing the energy of a nanowire using the “minimize” command. The commands are below.
min_modify line quadratic
minimize 1e14 1.0e16 10000000000 10000000000000000
## mimimization status###
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, nexttolast, final =
1159874.48481 1162533.53611 1162533.53611
Force twonorm initial, final = 169.753 0.00269875
Force max component initial, final = 1.34532 0.000371144
Final line search alpha, max atom move = 0.000976562 3.62446e07
Iterations, force evaluations = 1936 3890
Stopping criterion for minimization is “linesearch alpha is zero”. Is this criterion a reliable check for minimization?
Though the energy difference between the nexttolast and final step is zero, why not the system stopped by ‘etol’ criterion?
Thanks
Sivashankar

The minimize doc page discusses this in detail.
Steve