Solution LAB3 CNT

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In order to build the cell we can use a CNT generator, several options available:

Step 1

Suggestions: (Use ibrav=8, set an arbitrary amount of vacuum, and set cilldm(3)=c/a)

  • Visualize the structure using xcrysden

Step 2

  • You can use cell_dofree='z' to relax the cell parameter along the tube axis
  • Set a value of k-points (along z) not tool large (12 should be enough)
  • Set forc_conv_thr = 1.0d-2/1de-3 otherwise the relaxation process it too long (celldm(1)=20 ~15 min)
  • Visualize the relaxation output in xcrysden (curvature effects wrt ideal graphene structure)