Dear all,
 
I perform a SP calculation and I do not have any problem with the
convergence.
When I perform a geometry optimization, whose initial geometry is the
same than in the previous SP calculation, the first geometry cycle does
not converge (so geometry optimization stops). I have seen in the output
that the only difference is in the Block Length (64 for SP and 41 for
geometry optimization). I have tried to set the same Block Length with
several options: vectorlength, fullscf and fullfock. However Block
Length for geometry optimization still remains in 41, so it does not
converge.
 
Do you know anything about this?
 
Thank you
 
Received on 2003-11-24 20:41:44