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Re^4: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000

guilherme
guycanella@gmail.com


Well, it's strange. I just copied and pasted the keyword that
you gave me and then Firefly gave the error:

***** ERROR IN $STATPT INPUT *****

ADDRESS 0x0937C05C HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)


---------------------------------------------
>Hi,

>you need to put

>

 $statpt fmaxt=1000 $end

>or any other large number.

>You also need to examine your starting geometry because
>large gradient may indicate some problems with molecular
>geometry.

>Kind regards,
>Alex Granovsky
>
>
>On Sat Dec 7 '13 5:04am, guilherme wrote
>----------------------------------------
>>Do I put "FMAXT=.f."  ?
>>
>>
>>---------------------------------------------
>>>Hi,

>>>you can specify non-default FMAXT in the $STATPT input group.
>>>The default value of FMAXT is 10.0

>>>Kind regards,
>>>Alex Granovsky
>>>
>>>
>>>
>>>
>>>On Sat Dec 7 '13 2:30am, guilherme wrote
>>>----------------------------------------
>>>>Well guys, I have a little problem:

>>>>>OPTIMIZATION ABORTED.
>>>>>    -- GRADIENT OUT OF RANGE
>>>>>    -- MAXIMUM ALLOWED FORCE (FMAXT) =   10.000

>>>>and yes, I've already added the keyword

>>>>$statpt DXMAX=0.1 TRUPD=.f. $end

>>>>but the error persists. Could anyone help me?

>>>>My input is:

>>>> $contrl runtyp=optimize coord=zmt nzvar= 183 $end
>>>> $basis  gbasis=N31 ngauss=6 $end
>>>> $statpt dxmax=0.1 trupd=.f. $end
>>>> $statpt opttol=1d-5 nstep=1000 ifreez(1)=6 $end
>>>> $data

>>>>Thank you!


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