[Smeagol-discuss] How to decide HartreeLeadsBottom for spinpolarised calculations: Antiparallel Leads.

[ulman at jncasr.ac.in]

Dear All,

I am doing spinpolarized transport calculations with a molecule
between two Nickel leads. I find that in the case the spin polarzation
in the two leads is oriented antiparallel to each other, the fermi
energies are slightly different for both the leads and so are the
values of HartreeLeadsBottom. The difference in Fermi energy is of the
order of 0.0001eV and that in HartreeLeadsBottom is about 0.002eV. How
should I set the HartreeLeadsBottom flag in the transport
calculations? I also found a discussion on this forum where one has to
equate the Fermi energy by appropriately setting the
HartreeLeadsBottom flag. Do I need to do that for this case? If so
what should be the order of magnitude of the difference in the Fermi
energy? 

Thanks in advance.

regards,

Kanchan Ulman.
  

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