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

[Ivan Rungger]

Hello Kanchan,

  the differences you have for leads up and leads down are small. 
Changes in 0.0001eV in the Fermi energy or 0.002eV in the 
HartreeLeadsBottom will not affect the final results for the transport. 
If you want to reduce this difference you might run the leads 
calculation with a tolerance of about 1e-6. But you can just use the 
value obtained from the leads up calculation for both parallel and 
anti-parallel orientations.

Cheers,

 Ivan

ulman at jncasr.ac.in wrote:
>
> 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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