[gpaw-users] Spin polarized Transport calculation

[Georg Kastlunger]

Dear Mailing-List,

I have solved the problem.

For future reference I will show how to get the full transmission 
function matrix:
By just using the tc.py script contained in the the gpaw analyze kit you 
only get the transmission function of spin 0 and kpoint 0.

What you have to do is to use the get_info() routine in the the 
Transport Plotter Class in the following way:

tc=Transport_Plotter([#bias_data file in analysis_data]).get_info('tc',0,0)

This line gives you the whole transmission function matrices of ionic 
step 0 and bias step 0 with the shape (spin,kpoint,[#Don't know 
yet],transmission values, where its number depends on energy grid)

I don't know if anyone in the future might need this, but I thought it 
could save some time to others starting to use the gpaw transport code.

Best wishes,
Georg

On 07/31/2014 11:50 AM, Georg Kastlunger wrote:
> 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