Dear all,
I am running a pwcond program for system made of Al electrodes and vaccum (> 10
angstrom) in between. Even for such a large vaccum I get nonzero values (10e-1
to 10e-4) of transmission coefficient (T) at higher energies (> 2 eV +Ef). for
energies < 2 eV, T become almost zero. After 0.8 eV +Ef energy the program got
terminated giving error:
error # 5411
problems with the linear system.
What might be a source of error in my case? Can I substract this contribution
of leads from the T values I got for electrode-molecule-electrode system to get
accurate T in case of molecule attached to electrodes?
The other question is little sidelined. Why Al is not used as electrode in most
of the studies? In other words, what are the drawbacks of using Al as an
electrode?
regards
Sagar Ambavale
PhD student
M.S. University of Baroda
India
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