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Tutorial for Finite in vacuum tool

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1 Tutorial for Finite in vacuum tool

2 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

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

4 Periodic model is now C60 We can view it


6 Compute its distances and angles

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


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

10 C60 is the finite model as before

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

12 End of Finite in vacuum tool tutorial

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