How to build a bulk organic molecule in ATK package?

[hieido]

Hello everybody ^^
Please help me
I gonna calculation the diffusion of Li ion in a bulk organic molecular. For example bulk of benzene molecule
Ask I know, we can perform the first-principles molecular dynamics using density functional theory (DFT) with the projector augmented wave (PAW) method and the Perdew−Burke−Ernzerhof (PBE) generalized gradient approximation exchange-correlation functional, as implemented in the VASP package.
So, how can we build the bulk organic molecular by using the VAST tools in ATK package?
Need someone explain for me it.
thanks you so much and have a nice day

[Jess Wellendorff]

Did you already see the introductory tutorial, http://docs.quantumwise.com/tutorials/intro_vnl_atk.html, and the tutorial on Li ion diffusion, http://docs.quantumwise.com/tutorials/li_ion_diffusion.html