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Problems with optimization in DLC with atoms having frozen Cartesian coordinates

GrEv
grevgen13@gmail.com


Dear Alex,

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


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