[Smeagol-discuss] Singular matrix problem in smeagol-1.0

[Jariyanee Prasongkit]

Dear smeagol users,

 

I try to calculate transport properties of graphene nanoribbon. For non-bias
voltage, the result's ok. But when I started to bias higher voltage, I
always get this error message:

 

The condition number of the matrix H1 was too large

The Matrix is possibly singular

 

I try to do it on previous suggestion such as:

 

1. comment function izamax and recompile

2. change TOLA and TOLB to 1E-12

3. change bias voltage to 0.11

 

Unfortunately, it's not work for me.

I am wondering whether or not the problem comes from compilation.

 

Here, I attach lead and scattering file. Anyway, I use low degree accuracy
both of basis set and energy cutoff to easy to test.

 

Could you please give me any suggestion?

 

Thank you,

 

Best regards,

Jariyanee

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