Download presentation

Presentation is loading. Please wait.

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**

Similar presentations

© 2017 SlidePlayer.com Inc.

All rights reserved.

Ads by Google