[Smeagol-discuss] transport with different electrodes!

Guangping Zhang zgp121 at 126.com
Wed Mar 3 08:57:18 GMT 2010


dear users:
       I usually do the transport calculation with same elctrodes! Now I must do it with different electrodes, e.g. one is a plane gold electrode and the other is a long and thinPt/Ir STM tip!For this situation,how can I set the flags? 
 Is the following right?
 1.prepare two electrodes input files for the lead calculation ,for the flag 'BulkLeads' one is set to L and the other is set to R.the flag 'BulkTransport' is yet set to T as the same electrodes!
 2.after the leads calculations, copy the *.HSL *.HSR bulk.right bulk.left to the directory where the transport will be calculated.
 3.prepare the EM part,now the question comes,since the two leads are different, the fermi energies are different,how the code make the whole system's fermi energy? How can I set the 'HartreeLeadsBottom' since the two Hartreepotentials are different when i set 'PeriodicTransp' to F !
  
 can anyone help me ?
 thanks in advance!
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