[gpaw-users] A small question about an example in advanced topics

[Tristan Maxson]

That should be correct.  To converge all of them you could use
convergence={'bands': 'all'}.  The same result as the example could also be
achieved using {'bands': -2}.

It is my understanding that it takes a very long time to converge the last
few bands,  so in this case they still have 2 unoccupied bands not
converged,  likely to help performance.

Thank you,
Tristan Maxson

On Sat, Nov 1, 2014 at 6:25 AM, Pu ZHANG <puzhang0702 at gmail.com> wrote:

> Dear all,
>
> In the example ground state calculation for LR-TDDFT (
> https://wiki.fysik.dtu.dk/gpaw/documentation/tddft/linear_response.html#lrtddft),
> there is:
>
> # converge also the empty states (the density is converged already)
> calc.set(convergence={'bands':8},
>          fixdensity=True,
>          eigensolver='cg')
>
> The 8 bands are the 8 lowest according to the manual. Then there are still
> 2 bands (in total 10) not converged. Is that right?
>
> Thanks!
> Best regards, Pu Zhang
> --
> Postdoc
> The group of Structured Electromagnetic Materials
> Department of Photonics Engineering
> Technical University of Denmark
> Ørsteds Plads, Building 345v, 166
> 2800, Kgs. Lyngby
> E-mail: puzha at fotonik.dtu.dk
> Homepage: http://www.dtu.dk/Service/Telefonbog/Person?id=91944&tab=0
> Phone: 45 25 36 43
> Fax: 45 93 65 81
>
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