[gpaw-users] set_charges to set charges

[Michael Walter]

Hi Pekka,

2011/12/21 Pekka Koskinen <pekka.koskinen at iki.fi>

> Hi,
>
> As Ticket #48 describes, set_charges could be some day used to set the
> initial charge distribution -- is there a reasonable trick to set it in the
> current version?
>

do you expect a difference in the converged results when taking different
initial charge distribbutions ? Usually you can start from a quite crude
initial guess and end up *very soon* in something reasonable.

Cheers,
Michael


> Cheers,
> Pekka
>
> --------------------------------
> Pekka Koskinen
> NanoScience Center
> Department of physics
> University of Jyväskylä
> http://www.iki.fi/pekka.koskinen
> tel.+358 40 805 4089 (työ/work)
> tel.+358 40 356 4460 (koti/home)
>
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>



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Michael Walter
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