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

[Georg Kastlunger]

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.

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

-- 
Georg Kastlunger
Institut für Physikalische Chemie
Universität Wien
Sensengasse 7/8
1090 Wien

E-Mail: Georg.Kastlunger at univie.ac.at
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