[gpaw-users] problem of electronic convergence

[Vladislav Ivanistsev]

Dear Zeljko,
that is strange. I expect that the number of electrons would be even, as I
manually specify "charge=+1".
For sure the organic cation has spin multiplicity of 1. For the metal
cluster I also assume it to be equal 1 (although variations are possible).
Thank you,
Vladislav


On Thu, Jan 17, 2013 at 3:53 PM, Zeljko Sljivancanin <zeljko at vinca.rs>wrote:

>  Dear  Vladislav,
>
> since you have odd number of electrons I think the calculations should be
> spin polarised.
> This could improve electronic convergence.
>
> Best regards,
> Zeljko
>
>
>
>> 2013/1/17 Vladislav Ivanistsev <olunet at gmail.com>:
>>  > Dear Ask,
>> > a while ago you have "magically" resolved a problem of electronic
>> > convergence in BN or Graphene slab. I'm also having a problem with
>> > convergence for several systems. One is attached. Could you please take
>> a
>> > look and provide some explanation on how to converge similar
>> calculations.
>> > I'm using GPAW 0.9
>> >
>> > Many thanks,
>> > Vladislav
>>
>
>
>
>
> _______________________________________________
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>
>
>
> --
> Željko Šljivančanin
> Vinča Institute of Nuclear Sciences (020)
> P.O.Box 522
> 11001 Belgrade, Serbia
>
>
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