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Published bySamuel Stanley Modified over 2 years ago

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Tutorial for Finite in vacuum tool

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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.

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

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Periodic model is now C 60 We can view it

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Compute its distances and angles

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

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

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C60 is the finite model as before

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

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End of Finite in vacuum tool tutorial

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