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

[Pu ZHANG]

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

On Sat, Nov 1, 2014 at 1:22 PM, Tristan Maxson <tgmaxson at gmail.com> wrote:

> 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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>> gpaw-users at listserv.fysik.dtu.dk
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>>
>
>
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