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Re: Error about RSURFACE:GRADIENT OUT OF RANGE

Fumihito Mohri
qzg00677@nifty.com


I found a new fact for the input file of input.zmt

A revised file with HESS=CALC (IFREEZ(1)=10,VECT1(10)=1) do not give GRADIENT OUT OF RANGE
and runs normally. This job is very time consuming.  On the other hand, Hartee-Fock calculation  with  HESS=CALC (i.e.DFTTYP=B3LYP1 is deleted) is not time consuming, due to that  RECONDITIONED CONJUGATED GRADIENT SOLVER works.

F. Mohri
--------------------------------------------------------

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.

>http://classic.chem.msu.su/gran/gamess/scan.htmlhttp://classic.chem.msu.su/gran/gamess/scan.html
>        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.

>Best regards,
>F. Mohri


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