Posted by stringbell on September 03, 2005 at 09:37:19:
In Reply to: Re: How to Use MECP posted by Roland Lindh on August 24, 2005 at 11:45:18:
Hi,
thanks for your answer to our question at first. there was another question when I used your example to do a MECP calculation. When I did the first iter, there was no question, but when I did the second iter, there was a error at SLAPAF, the error has never been seen before, so can you tell me how to settle the error? the error indication is shown as follow:
*** Updating the molecular Hessian ***
Hessian update from points: 1 2
ERROR: Subroutine JACOB has been called with a
matrix that contains Not-A-Number.
JACOB will now check the numbers in the input
array. There are (NDIM*(NDIM+1))/2, = 21 elements.
Element nr. 1 is NAN
Element nr. 2 is NAN
Element nr. 3 is NAN
Element nr. 4 is NAN
Element nr. 5 is NAN
Element nr. 6 is NAN
Element nr. 7 is NAN
Element nr. 8 is NAN
Element nr. 9 is NAN
Element nr. 10 is NAN
Element nr. 11 is NAN
Element nr. 12 is NAN
Element nr. 13 is NAN
Element nr. 14 is NAN
Element nr. 15 is NAN
Element nr. 16 is NAN
Element nr. 17 is NAN
Element nr. 18 is NAN
Element nr. 19 is NAN
Element nr. 20 is NAN
Element nr. 21 is NAN