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Tutorial for Finite in vacuum tool
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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
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And then depress This option allows to come back to the finite area and proceed from there exactly as before. Type
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Periodic model is now C60 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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