Thank you, I'm going to try again.
And how about the parameter of Mixing ?
set it the default value or much smaller value, or disable it ?

Best Regards,

On 2/19/06, Marcel Swart <m.swart_at_few.vu.nl> wrote:
>
> This happens many times, and especially when you crank up the
> convergence
> of the SCF; two things may help in those cases, either increasing the
> accuracy of the integration, but more importantly, set the DIIS to
> kick in later:
>
> INTEGRATION 6.0 6.0
> SCF
> converge 1.0e-6 1.0e-6
> diis ok=0.01
> END
>
> or sometimes even:
>
> INTEGRATION 6.0 6.0
> SCF
> converge 1.0e-6 1.0e-6
> diis ok=0.001 cyc=15
> END
>
> On Saturday, February 18, 2006, at 02:21 PM, Alvin Chang wrote:
>
> > Hi, all.
> >
> > Today I met a problem about failure of SCF convergence in freq
> > calculation after the geom opt calculation.
> >
> > The end of logfile says
> > " <Feb18-2006> <23:36:46> More iterations needed. NOT CONVERGED
> > <Feb18-2006> <23:36:54> 300 ErrMat 0.00000365 MaxEl -0.00000128
> > <Feb18-2006> <23:36:55> >>>> TOTEN
> > <Feb18-2006> <23:37:14> >>>> POPAN
> > <Feb18-2006> <23:37:14> >>>> DEBYE
> > <Feb18-2006> <23:37:14> >>>> AMETS
> > <Feb18-2006> <23:37:14> SCF NOT COMPLETELY CONVERGED
> > <Feb18-2006> <23:37:14> STOP GEOMETRY ITERATIONS
> > <Feb18-2006> <23:37:14> NORMAL TERMINATION
> > <Feb18-2006> <23:37:14> END
> > "
> >
> > I customized the same parameter in opt and the following freq
> > calculation in SCF block, shown as
> > "scf
> > iterations 300
> > converge 1e-7 1e-6
> > Mixing 0.2
> > end
> > "
> > Other option was
> > converge grad=1e-4 in opt;
> > Integration 5.5 in opt , 6.5 in freq;
> >
> > In opt, SCF convergence was OK, while in freq, it failed in "
> > Frequency Displacement 29".
> >
> > Cartesian coordinates was employed in both calculations of the "
> > lanthanide + alkane " system.
> >
> > So, what's the matter of my calculations ?
> >
> > Thanks in advance.
> >
> > Best regrads
> >
> > --
> > so let us be up and doing
> > with a heart for any fate
> > still pursuing and still achieving
> > learn to labor and to wait
> ––––––––––––––––––––––––––––––––––––––––––––
> dr. Marcel Swart
>
> Theoretische Chemie (kamer R152)
> Vrije Universiteit Amsterdam
> Faculteit der Exacte Wetenschappen
>
> De Boelelaan 1083
> 1081 HV Amsterdam
> The Netherlands
>
> T +31-(0)20-5987619
> F +31-(0)20-5987629
> E m.swart_at_few.vu.nl
> W http://www.few.vu.nl/~swart
> ––––––––––––––––––––––––––––––––––––––––––––
> Starting May 1, 2006:
>
> ICREA researcher at
> Institut de Química Computacional
> Universitat de Girona
>
> Campus Montilivi
> 17071 Girona
> Catalunya (Spain)
> ––––––––––––––––––––––––––––––––––––––––––––
>
>

--
so let us be up and doing
with a heart for any fate
still pursuing and still achieving
learn to labor and to wait