[gpaw-users] set_charges to set charges

[Pekka Koskinen]

2011/12/21 Michael Walter <Michael.Walter at fmf.uni-freiburg.de>

> 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.
>

What I have is a system consisting of two fairly decoupled parts, and the
total charges of those parts turned out different from what I expected.
Convergence to a different density might be possible

-Pekka



>
> 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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>>
>
>
>
> --
> ------------------------------------------
> Michael Walter
> Address: Freiburger Materialforschungszentrum
>          Stefan-Meier-Straße 21
>          D-79104 Freiburg i. Br.
>          Germany
> Tel.: +49 761 203 4758 and +49 761 203 7695
> Fax: +49 761 203 4701
> email: Michael.Walter at fmf.uni-freiburg.de
> www: http://omnibus.uni-freiburg.de/~mw767
>
>


-- 
--------------------------------
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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