The result of “GRADIENT OUT OF RANGE” is reasonable, because that C5 and C6 are in
a benzene ring and their bond length of 1.390980 Angs is nearly eqiublium length.
In other words, choice of the bond C5 - C6 may be not appropriate for an example
of RSURFACE calculation.
Instead, I chosen the bond C10 - C21 as IVEC1. This bond is 55th coordinate. Then IFREEZ(1)=55 and IVEC1(55)=1.
The calculation with this new input file normally ended and the result was reasonable
as a RSURFACE calculation.
EXECUTION OF FIREFLY TERMINATED NORMALLY 23:47:09 15-JUL-2018
This input file inputzmt55-4.inp is attached.
On Sat Jul 14 '18 3:05pm, Fumihito Mohri wrote
>Dear Firefly users
>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
> OPTIMIZATION ABORTED.
> -- 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.
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[ inputzmt55-4.inp ]