When I use the 3*3 fcc Au bulk electrode,the calculation of the electrode and equvilatent bulk goes on very well, but the calculation of the two-probe doesn't carry out.It accurs the next error:
raceback (most recent call last):
File "<string>", line 80, in ?
ATKError: inverse(DZMatrix const &) : Could not LU factorize!
Why ?
Thank you for your replies!