[Wannier] lcr transport

[Nicola Marzari]

Dear Tonatiuh,

I've replied with the details in a separate email, but just wanted to 
mention that we are working right now at making this more user friendly 
- in the meanwhile we should put a brief tutorial out, but I do not see
this happening before everyone is back from holidays (Aug 20 or so).

			nicola

Tonatiuh Rangel wrote:
> Dear all,
> 
> I am trying to do transport calculations using Wannier90.
> 
> In the Wannier90 tutorial there is just an example of transport
> calculations. This example shows how to do transport calcuation for bulk
> systems. But I want to calculate the quatum conductance for a system
> consisting of left and right leads connectred through a central conductor.
> 
> I see in the user guide that I have to set transport_mode=lcr  and  I have
> to provide the name of the hamiltonian files in the input file.
> 
> I would like to know how to generate these hamiltonian files. If there is
> an utility to do it.
> I see that I can make a transport calculation for bulk and set
> tran_write_ht=true to write the bulk hamiltonian. Then, I might build the
> other 5 hamiltoinians this hamiltonian. Is this correct?
> 
> I would appreciate any clue.
> 
> Best wishes
> Tonatiuh Rangel
> 
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Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu