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Re^5: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000

Alex Granovsky
gran@classic.chem.msu.su


Hi,

to use this keyword you must be using official Firefly v. 8.0.0 build # 8240 or above.

Kind regards,
Alex Granovsky



On Tue Dec 10 '13 5:45am, guilherme wrote
-----------------------------------------
>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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