[ase-users] singular matrix error in electron transport calculation

[Caleb Carlin]

Hi,
I'm trying to calculate the transport properties for a fairly standard
molecular bridge system with gold contacts.  Everything is fine until the
iteration to convergence step in the self-energy calculation.  After a
number of steps, the calculation dies with a singular matrix warning
(printing the matrix shows it is singular).  Bumping the relevant eta value
and convergence criteria doesn't resolve the situation.

Hoping someone has experience or a clue where the problem lies or how to
fix it.

Thank you.

Caleb
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