Calculation error

[bfazi]

Hi,

I want to calculate the transmission spectrum of G-BN-G as the attached script. But I got the following error:

"** Back Engine Exception : No dispersion of the ComplexBandstructure as there is no interaction between neighbouring cells.
A potential source of this error could be vacuum in the z-axies or when a tight-binding basis set is used outside of its application domain, for example when using a ZnTe basis set for a pure Zn calculation.
** Location of Exception : electrodeutils.cpp:457"

Why did the error happen? and how can I correct it?

Thanks

[Anders Blom]

The answer is given in the error message.

[Anders Blom]

"** Back Engine Exception : No dispersion of the ComplexBandstructure as there is no interaction between neighbouring cells.
A potential source of this error could be vacuum in the z-axies

Your system is not periodic in Z

[Anders Blom]

Nope. Your structure is not periodic in C so that doesn't help. You should reorient the system (swap axes) so that C corresponds to a periodic direction (in-plane). I suggest you consult the tutorial describing this: http://docs.quantumwise.com/tutorials/transmission_gr_mos2