[gpaw-users] Spin polarized Transport calculation

[Georg Kastlunger]

Dear Mailing-list,

I am currently getting familiar with the gpaw transport code. Recently I 
encountered a problem, which is kind of severe in the systems I am 
studying, namely, that it seems, that I only get the transmission 
function of one spin direction when I calculate the transmission 
function of a system with a magnetic moment. I've already compared the 
result with older transmission functions gotten with the ASE transport 
code, where I used the spin up and spin down hamiltonians explicitly in 
two different calculations.

What I would like to ask you now is if only one spin is used if I just 
start a spinpolarized calculation of my junction or if both spins are 
contained in the bias data file and I'm just not retrieving it using the 
transport plotter.

I've seen that in the tutorial on the gpaw homepage for a spinpolarized 
calculation a flag named "extra_density=True" is used. What's the 
meaning of this flag and could it be the solution to my problem?

Thank you very much in advance.

All Best,
Georg




-- 
Mag. Georg Kastlunger

University of Vienna
Department of Physical Chemistry
Sensengasse 8/20
A-1090 Vienna, Austria

Email: Georg.Kastlunger at univie.ac.at
Phone: +43-1-4277-52574
Fax: +43-1-4277-52579