GrEv
grevgen13@gmail.com
Thanks very much for your replies to my previous posts.
This post is about another problem I encountered performing a geometry optimization in DLC coordinates with four atoms having frozen Cartesian coordinates (they were frozen using the IFREEZ keyword). The optimization brakes with the error:
-- GRADIENT OUT OF RANGE
-- MAXIMUM ALLOWED FORCE (FMAXT) = 10.000
What would one usually do to overcome such a problem? The opt method used is GDIIS.
Thanks!
Best regards,
Evgeniy