Thank you for your suggestion.
I am sure that the SCF is converged with the default
criterion(1.0e-4) in each CG steps. Do you mean that I
need to raise the criterion of the DM.Tolerance and
DM.EnergyTolerance? I will try to increase Pulay
histroy.
I have used orderN method in some other systems,
like carbon nanotubes, but get some "***" or "NaN" . I
learned from previous mails that orderN in SIESTA may
not work for some specific metallic systems. As this
system is probably to be metallic, so I gave up the
orderN method.
--- Oleksandr Voznyy <[EMAIL PROTECTED]>写道:
> I think the reason is the small
> MaxSCFIterations 100
> This is usually not enough to achieve the DM
> convergence of every CG
> step (check the energies of SCF cycles), that's why
> the forces are
> jumping from step to step.
> To improve it, you can use use pulay steps ~8.
>
>
> Also, not on topic of your question, do you really
> need to use
> solutionmethod diagon? Maybe OrderN will work
> faster for you?
>
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