Tutorial for Finite in vacuum tool. Accessing the Finite in vacuum tool (1) Select (2) Depress DFT...

Tutorial for Finite in vacuum tool

Accessing the Finite in vacuum tool

(1) Select

(2) Depress

DFT software can only operate on 3-periodical objects. It can nevertheless be made to optimizeethanol or C60 by repeating those finite objects with a lattice, allowing for ample vacuum gaps.

This option allows to come back to the finitearea and proceed from there exactly as before.

Type

And then depress

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 revertedto what it was before, because we selected that option in the dialog.

End of Finite in vacuum tool tutorial