DEar all, How do I create TiO2 surface structure with say 4-5 layers of Tio2. Can u tell me the lattice cell should be coded and how the coordinates should be formed in the .fdf input file? If you have a sample code please email me. The idea is to see the interaction between butene molecule and TiO2 surface. Is this possible? When the unit cell repeats itself what if the Butene molecule also repeats? Thank you! REgards, Varrun Ashok
