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

[Marcin Dulak]

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
>
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20140821/8dadd076/attachment.html>