Ceilidh ... Re^4: Error about RSURFACE:GRADIENT OUT OF RANGE

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Re^4: Error about RSURFACE:GRADIENT OUT OF RANGE

Alex Granovsky
gran@classic.chem.msu.su

Dear Prof. Fumihito Mohri,

I'm sorry for delay with my reply.

Indeed, 5,6,6,16 was an overkill, though overkill of that type should
not negatively impact scan process.
Normally, it is better to define a bit more vdW pairs than actually
needed rather than define a bit less than needed. I do this just in case,
to avoid aborts during scan process due to lack of internal variables.

As to AUTOFV option, it is indeed required by scans.
Because this option is turned on by default, it is not necessary
to specify it explicitly.

Hope this helps.

Kind regards,
Alex Granovsky

On Thu Jul 19 '18 8:59am, Fumihito Mohri wrote
----------------------------------------------
>Dear Prof. Granovsky

>Thank you for your comment and the attached files. I found that the calculation for test.inp which has nonvdw(1)=3,6,5,6,6,16 reached at normal end. But, a new file, tets2.inp with nonvdw(1)=3,6 gave the same result as test.inp. Could you tell me
>why you added 5,6,6,16 to nonvdw(1).
>One more question, there is no AUTOFV in test.inp. Is this keyword really not necessary?

>Kind regards,
>F. Mohri

>On Tue Jul 17 '18 11:02am, Alex Granovsky wrote
>-----------------------------------------------
>>Dear Professor Fumihito Mohri,

>>I'd strongly recommend you to recast your test job as a scan in DLC coordinates.
>>DLc scans are much more numerically stable and this is recommended way
>>of doing scans with modern versions of Firefly.

>>Attached to this post please find modified input and output files for
>>your system

>>Hope this helps.

>>Kind regards,
>>Alex Granovsky
>>
>>
>>
>>
>>
>>On Mon Jul 16 '18 5:52pm, Fumihito Mohri wrote
>>----------------------------------------------
>>>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.

>>>>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

Thu Jul 26 '18 2:59pm

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