Tutorial for Finite in vacuum tool

Accessing the Finite in vacuum tool DFT software can only operate on 3-periodical objects. It can nevertheless be made to optimize ethanol or C60 by repeating those finite objects with a lattice, allowing for ample vacuum gaps. (1) Select (2) Depress

And then depress This option allows to come back to the finite area and proceed from there exactly as before. Type

Periodic model is now C60 We can view it

Compute its distances and angles

or prepare input files in view of the optimization of its atom cordinates with VASP Select Then depress

But if we depress a button in the Finite area (1) Select (2) Depress

C60 is the finite model as before

When we get back to modeling, the periodic model has reverted to what it was before, because we selected that option in the dialog.

End of Finite in vacuum tool tutorial