[gpaw-users] Convergence of eigenstate and density

[Duy Le]

Is there any special reason for converging 200 bands? If not, just use:
convergence={ ....'bands': 'occupied' or 100 lowest bands...}

Charge density is calculated from occupied states only. That's why you
see "density is converged while the eigenstate
can't converge"
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Sat, Apr 30, 2011 at 1:53 PM, Ask Hjorth Larsen <askhl at fysik.dtu.dk> wrote:
> Hi
>
> On Sat, 30 Apr 2011, Jun Yan wrote:
>
>> Well, I dont quite understand your question.
>> I use
>>                 convergence={
>>                  'density': 1.0e-6,
>>                  'eigenstates': 1.0e-4,
>>                  'bands': nband}
>>
>> and nband = 260 while 80 occupied bands are included.
>>
>> Jun
>
> How big a difference do you get between the rmm-diis result and the cg
> (fully converged) result?
>
> If you perform a modest number of initial iterations with CG, it's possible
> that the RMM-DIIS can perform the rest without trouble.
>
> You can use maxiter, try/except KohnShamConvergenceError and
> set(eigensolver=...) to do this.
>
> Regards
> Ask
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