[gpaw-users] Start gpaw transport calculation from pckl files

[jingzhe Chen]

Hi Georg,

         Ase transport only needs the hamiltonian matrix, while this
transport calculator also needs something else like the effective potential
on grids to do a finite bias calculation.
So if your pckl file is generated from ase transport,  it can not be used
here. While you still do not need to calculation the leads every time, this
transport calculator has it's
own function to store the lead information and restart from that.

        There is a lead_restart keyword for this function, you can refer to
the wiki page.

         Best.
         Jingzhe


On Wed, Jul 2, 2014 at 4:18 AM, Georg Kastlunger <
georg.kastlunger at univie.ac.at> wrote:

> Dear Mailing list,
>
> I am currently getting used to use the transport routine implemented in
> gpaw and since the systems I would like to calculate are quite big I wanted
> to ask if the transport calculator can also read pckl files containing the
> hamiltonians, like the ase transport calculator did. Doing so I could save
> a lot of time and memory since the leads in the different systems I'm
> studying are always the same.
> If not I would just restart from the gpw files I have from the leads and
> the scattering region. This should work right?
>
> All Best,
> Georg
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> gpaw-users at listserv.fysik.dtu.dk
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