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Yes, that's a big structure, not much to do but wait. However, you can reduce it a bit, I think at least by one layer in X and Y, there should still be enough vacuum in those directions.
Writing a general script for setting up heterogeneous structure that would work well for 11.8 is far from trivial, and that version is becoming old soon anyway, so there is no point in spending time on that. However, the structure you have is suitable to computing the interface between the metal and CNT, so you're in good shape already.
dear Sir,
Can I get the script for calculating density of states(DOS) of a particular nanotube?
For Huckel you can use the ElectrostaticDifferencePotential instead, this is perhaps an even better choice, in fact, also for DFT (although the qualitative picture tends to be very similar for EffectivePotential).
Yes, that's a big structure, not much to do but wait. However, you can reduce it a bit, I think at least by one layer in X and Y, there should still be enough vacuum in those directions.
Writing a general script for setting up heterogeneous structure that would work well for 11.8 is far from trivial, and that version is becoming old soon anyway, so there is no point in spending time on that. However, the structure you have is suitable to computing the interface between the metal and CNT, so you're in good shape already.
Currently my posted script will only build homogeneous structures where the left and right electrodes are the same. It's not entirely trivial to build heterogeneous systems like the one you envision because the XY unit cells for the two electrodes must be the same, and hence stretched if the lattice constants are not the same.
As mentioned, in ATK 12.2 we're improving things a lot, I will use your system idea to test if we have made it possible to set this up easily; it's an important type of system that we should support.
