Hello,
Unfortunately, although my calculations are getting to further steps, I still have a problem of convergence. Attached are two outputs from the same calculations.
The only difference is the range of distances I am using :
- dimer.dat : 2.0 to 3.0 angstrom; ends successfully.
-
dimer2.dat : 3.0 to 5.0 angstrom; does not converge.
This brings me to a question, is it possible to continue the calculation when we fail to get to convergence ?
Thank you.
dimer.dat (583.7 KB)
dimer2.dat (431.2 KB)