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 20:43:16