Hi,Ravi
Thanks!
Postnikov
2010/6/25 Ravi Agrawal <[email protected]>
> Hi Postnikov,
>
> It is probably because your tolerance is too tight (i.e. 1d-5). Try
> changing it to 1d-4 and you should see faster convergence and your
> calculation should proceed to next step.
>
> Regards,
> Ravi
>
> On Thu, Jun 24, 2010 at 11:17 PM, Postnikov Andrei
> <[email protected]> wrote:
> > Dear All,
> >
> > In my SC calculation, there are always many sc steps like these:
> >
> > siesta: 34 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 35 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 36 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 37 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 38 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 39 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 40 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 41 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 42 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 43 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 44 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 45 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 46 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 47 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 48 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 49 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 50 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 51 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 52 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 53 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 54 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 55 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 56 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 57 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
> > siesta: 58 -3416.0640 -3416.0640 -3416.0959 0.0000 -3.9995
> > siesta: 59 -3416.0640 -3416.0640 -3416.0959 0.0000 -3.9995
> > siesta: 60 -3416.0640 -3416.0640 -3416.0959 0.0000 -3.9995
> > siesta: 61 -3416.0640 -3416.0640 -3416.0959 0.0000 -3.9995
> > siesta: 62 -3416.0640 -3416.0640 -3416.0959 0.0000 -3.9995
> >
> > I am confused that the dDmax is zero in so many steps. However, it doest
> not
> > reach convergence. Why?
> >
> > I use the following DM paramteters:
> >
> > DM.MixingWeight 0.05
> > DM.Tolerance 1.d-5
> > DM.NumberPulay 6
> >
> >
>
>
>
> --
>
