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

[Mikkel Strange]

Hi Caleb,

could you give some details on how you generated the Hamiltonian and
overlap matrix for the leads, such as what basis set and code did you use
etc.
A few quick things to try and to check
1) the Hamiltonian and overlap matrix for the leads should contain exactly
two principal layers.
2) Substitute the overlap matrix with the identity matrix

Best wishes
Mikkel
PS. you could also consider  attaching your transport script and traceback
of the error message

On Fri, Dec 1, 2017 at 10:06 PM, Caleb Carlin via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> 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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