guilherme
guycanella@gmail.com
>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!