I have tried RSURFACE calculation, using a sample file of input.zmt downloaded from
the following site.
download additional samples
This calculation gave extremely large gradient and then stopped abnormally(Firefly version is 8.20).
MAXIMUM GRADIENT = 29.2097047 RMS GRADIENT = 4.6972733
-- GRADIENT OUT OF RANGE
-- MAXIMUM ALLOWED FORCE (FMAXT) = 10.000
ADDRESS 0x0077D6E1 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
This error occurred at C5 and C6 which configure the variable of VECT1.
Next, I added $SCF line written as;
$SCF DIIS=.T. SOSCF=.F. dirscf=.t. damp=.t. $END
But, the same error as above occurred.
Could you tell me how I can resolve the above problem.