[gpaw-users] bfgs line search

[Sampsa Riikonen]

Dear List,

This is a weird detail of ASE behaviour..

For the optimization of a small molecule, aserun.log looks like this:
---------
cat aserun.log

BFGSLineSearch:   0  15:32:19       -6.000802       0.0392
BFGSLineSearch:   1  15:33:29       -6.000746       0.0266
BFGSLineSearch:   2  15:34:32       -6.000747       0.0337
BFGSLineSearch:   3  15:35:22       -6.000710       0.0375
BFGSLineSearch:   4  15:36:04       -6.000737       0.0188

----------

aserun.out has the following:
----------
grep -i "converged" aserun.out

Converged After 32 Iterations.
Converged After 17 Iterations.
Converged After 17 Iterations.
Converged After 20 Iterations.
Converged After 4 Iterations.
Converged After 3 Iterations.
Converged After 19 Iterations.
Converged After 13 Iterations.
Converged After 3 Iterations.
Converged After 9 Iterations.
Converged After 8 Iterations.
Converged After 3 Iterations.
Converged After 3 Iterations.
Converged After 14 Iterations.
Converged After 13 Iterations.
Converged After 6 Iterations.
Converged After 4 Iterations.
Converged After 3 Iterations.
Converged After 3 Iterations.
Converged After 3 Iterations.
Converged After 13 Iterations.
Converged After 14 Iterations.
Converged After 10 Iterations
----------

So, gpaw has calculated the electronic structure for quite many 
geometries, while bfgs line search only
reports 5 steps.

Does it report only successive "line minizations" and nothing else?

Regards,

Sampsa