Presentation on theme: "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."— Presentation transcript:
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 optimize ethanol or C60 by repeating those finite objects with a lattice, allowing for ample vacuum gaps.
This option allows to come back to the finite area and proceed from there exactly as before. Type And then depress
Periodic model is now C 60 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.