So for example, the output of the geometry optimization calculation on water contains these lines (after the first optimization step):
|
Item |
Value |
Threshold |
Converged? |
|
Maximum Force |
0.041276 |
0.000450 |
NO |
|
RMS Force |
0.034738 |
0.000300 |
NO |
|
Maximum Displacement |
0.116693 |
0.001800 |
NO |
|
RMS Displacement |
0.123758 |
0.001200 |
NO |
(Energy in Hartrees (1H = 2625.5 kJ mol-1),
coordinates in Å)
After 3 steps, the convergence
criteria are satisfied:
|
Item |
Value |
Threshold |
Converged? |
|
Maximum Force |
0.000164 |
0.000450 |
YES |
|
RMS Force |
0.000134 |
0.000300 |
YES |
|
Maximum Displacement |
0.000154 |
0.001800 |
YES
|
|
RMS Displacement |
0.000163 |
0.001200 |
YES |
-so the minimization stops and prints out the optimized
geometry. Different programs use
different criteria.