[gpaw-users] Strange results with sc mode of gpaw transport

[jingzhe Chen]

Hi Georg,

        In the output Mo_comp.txt,  density scaling, which is used to speed
up the
convergence and usually approach 1 at last, is not 1, so the result is not
physical,
I suggest you just turn down the scaling by for example set alpha = 0.9,
when alpha=1
the scaling is completely shut off, and the default value is 0.

        Good luck!

        Jingzhe


On Thu, Aug 21, 2014 at 7:58 PM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>
wrote:

>  On 08/21/2014 12:28 PM, Georg Kastlunger wrote:
>
> Dear gpaw-mailing list,
>
> I am currently facing a problem regarding gpaw transport.
> I want to calculate the IV curve of a molecular junction with a net
> magnetic moment.
>
> When I calculate it by setting "non_sc=True" the transmission functions I
> get are reasonable and in my opinion correct. However, if I want to
> calculate it in a self consistent way, the resulting transmission
> functions do just look like some kind of noise and are totally
> uncorrelated to the eigenvalues of my molecular system.
> I have attached the input and output files of my calculations to this
> mail. As you can see I more or less only change the non_sc keyword.
>
>  i don't know if that matters, but guess_Mo_comp.txt in the "sc" archive
> looks terminated before the scf convergence is reached?
>
> Best regards,
>
> Marcin
>
>
> Unfortunately it is quite important to me to get the self consistent
> procedure working since I need to calculate the IV curve of the system and
> therefore apply bias to the system.
>
> Does anyone have an idea where this error could come from?
>
> I would be very grateful if anyone could help me with that problem.
>
> All Best,
> Georg
>
>
>
>
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