guilherme
guycanella@gmail.com
***** 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!