Author Topic: regarding K points and mesh cut off  (Read 2309 times)

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Offline Tripti

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regarding K points and mesh cut off
« on: February 3, 2012, 06:50 »
Sir,
i made (5,5)CNT with default k-points(1*1*1)  and mesh cutoff(75 hartree) through which i got its a metallic type that was expected with armchair type of CNt; but when i changed k points (4*4*4) and meshctoff (11.02 hartree) i got its semiconducting with bandgap of0.4203 ev.
Then is it correct we can get just different behaviour of CNTs of same radius and length.
i am so confused regarding  selection of K-points and mesh cutoff. kindly guide me.

Offline zh

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Re: regarding K points and mesh cut off
« Reply #1 on: February 3, 2012, 07:03 »
Something must be wrong in your setup.  CNT is one-dimensional system, and it can be  modeled by a supercell in the DFT calculation. If in your calculation the periodicity of CNT is chosen along the z direction, the lattice constant  c of supercell will be the periodic length of CNT, and the other two lattice constants of supercell should be larger than the diameter of CNT by 10 Angstrom or even more. In this case, the reasonable setup for the k-point can be chosen as  1 x 1 x n, in which n depends on the periodic length of CNT. For (5,5) CNT, you may try  1 x 1 x 10 or even dense k-mesh (e.g., 1x 1 x 15, 1 x1 x 20,....).

Offline Tripti

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Re: regarding K points and mesh cut off
« Reply #2 on: February 3, 2012, 07:18 »
Thanks sir; may i know the effect of mesh cutoff change too with respect to K-points adviced by u..